/21H2O/21-agua/Neutral/water CONF23

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF23_orca
O	0.022952	-2.959621	2.101514
H	0.942077	-2.823381	1.793711
H	-0.535144	-2.762237	1.324526
H	1.022936	3.566767	1.173879
H	1.422879	3.834401	-2.582163
H	3.050809	-2.329180	-1.815922
O	-0.156606	3.035836	2.371242
H	0.290341	2.281456	2.847784
O	-3.361532	-1.418517	2.889695
H	-2.453659	-1.240660	3.220030
H	-0.410807	3.673381	3.046178
H	-3.258658	-2.184236	2.313690
O	1.090140	3.102144	-2.055206
H	1.260745	3.364232	-1.121869
O	1.699975	3.806305	0.505040
H	2.427557	3.199500	0.671903
O	2.822717	-3.174391	-1.363582
H	1.916915	-3.352228	-1.664838
O	2.240873	0.202285	1.107885
H	1.383274	0.202700	0.620301
H	2.469067	-0.750175	1.177590
O	-0.773712	-1.041999	3.714115
H	-0.406801	-1.763765	3.130841
H	-0.711240	-1.386396	4.611490
O	-2.348427	0.557985	-3.075707
H	-1.455047	0.190171	-3.154275
H	-2.183029	1.466739	-2.738520
O	2.579575	-2.501270	1.175162
H	3.316185	-2.895188	1.653038
H	2.685832	-2.780845	0.224131
O	0.106714	-3.158753	-2.341656
H	0.200317	-2.329058	-2.826167
H	-0.267513	-3.779784	-2.977922
O	-3.920663	0.488083	1.134567
H	-4.765611	0.889917	1.358037
H	-3.739535	-0.194981	1.830696
O	1.085481	0.996741	3.472848
H	0.410352	0.298941	3.593076
H	1.587687	0.709067	2.680366
O	-3.545492	-1.030734	-1.172732
H	-3.765910	-0.453503	-0.417552
H	-3.126188	-0.439281	-1.836592
O	-0.051049	0.115350	-0.297694
H	-0.510935	-0.746474	-0.172552
H	-0.708519	0.811095	-0.042271
O	-1.740719	3.031368	-2.049480
H	-0.771056	3.071848	-2.153716
H	-1.851205	2.771208	-1.113961
O	-1.387486	-2.267981	-0.187367
H	-2.229223	-1.874506	-0.533189
H	-0.942354	-2.666583	-0.959599
O	0.529010	-0.010639	-2.916980
H	0.336492	0.066709	-1.949926
H	0.732123	0.890364	-3.191349
O	3.247428	-0.829606	-2.667239
H	3.516891	-0.126032	-2.042377
H	2.312205	-0.620983	-2.843116
O	3.690789	1.287101	-0.931544
H	3.215802	0.913631	-0.155982
H	3.028144	1.838719	-1.363828
O	-1.791974	2.007416	0.484452
H	-2.576304	1.521919	0.820868
H	-1.321858	2.406087	1.247637

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978823
O1	H3	0.976802
H4	O15	0.981380
H5	O13	0.961561
H6	O17	0.985403
O7	H11	0.962611
O7	H8	0.997969
O9	H10	0.982338
O9	H12	0.963686
O13	H14	0.984334
O15	H16	0.961993
O17	H18	0.971009
O19	H20	0.986516
O19	H21	0.981892
O22	H23	0.997887
O22	H24	0.963221
O25	H27	0.983303
O25	H26	0.969323
O28	H29	0.962357
O28	H30	0.996952
O31	H32	0.965353
O31	H33	0.964655
O34	H36	0.991957
O34	H35	0.961949
O37	H39	0.981323
O37	H38	0.978355
O40	H41	0.975744
O40	H42	0.983027
O43	H45	0.990742
O43	H44	0.984833
O46	H47	0.976089
O46	H48	0.977285
O49	H50	0.991432
O49	H51	0.976406
O52	H53	0.989060
O52	H54	0.963504
O55	H57	0.974217
O55	H56	0.978815
O58	H60	0.964495
O58	H59	0.983153
O61	H63	0.981019
O61	H62	0.981864

Solvation input


CPCM Dielectric	-0.13404135Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09428749	Eh
Nuclear Repulsion	2619.05116355	Eh
Electronic Energy	-4221.14545104	Eh
One Electron Energy	-7434.01314924	Eh
Two Electron Energy	3212.86769821	Eh
Potential Energy	-3193.99502586	Eh
Kinetic Energy	1591.90073837	Eh
Virial Ratio	2.00640338

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44777	-0.21570	-0.66347
y	-0.00402	-0.37580	-0.37982
z	1.57102	0.65241	2.22342
μ [Debye]			5.97623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09428749	Eh
Dispersion correction	-0.03198219	Eh
Final Single Point Energy	-1601.91693645	Eh
CPCM Dielectric	-0.13404135	Eh
Nuclear Repulsion	2619.05116355	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF23_orca
O	0.021012	-2.961564	2.101108
H	0.940837	-2.825761	1.794910
H	-0.534483	-2.760934	1.324384
H	1.026234	3.566767	1.175273
H	1.424875	3.834221	-2.583948
H	3.051560	-2.325394	-1.813093
O	-0.156193	3.034898	2.372108
H	0.289585	2.280653	2.849599
O	-3.362651	-1.417108	2.891959
H	-2.455075	-1.240119	3.222695
H	-0.411087	3.673075	3.045861
H	-3.259876	-2.182979	2.317320
O	1.090596	3.103961	-2.054306
H	1.261531	3.369615	-1.121764
O	1.700439	3.810823	0.505940
H	2.431579	3.206983	0.669732
O	2.822580	-3.173199	-1.365368
H	1.916281	-3.347499	-1.666940
O	2.239792	0.202084	1.107066
H	1.381951	0.199171	0.618809
H	2.468483	-0.750522	1.179608
O	-0.775068	-1.043005	3.716003
H	-0.409770	-1.765785	3.132780
H	-0.713026	-1.387948	4.613238
O	-2.352753	0.558904	-3.080253
H	-1.459853	0.190476	-3.158815
H	-2.187832	1.461770	-2.726997
O	2.579449	-2.500464	1.175834
H	3.315061	-2.894639	1.655062
H	2.686443	-2.780361	0.225185
O	0.110278	-3.163308	-2.341386
H	0.199285	-2.335314	-2.828270
H	-0.266689	-3.784237	-2.973998
O	-3.919236	0.489483	1.133852
H	-4.764180	0.891424	1.358102
H	-3.739601	-0.194418	1.829488
O	1.086239	0.994738	3.473492
H	0.411183	0.296816	3.596636
H	1.586209	0.703676	2.681399
O	-3.548492	-1.031190	-1.174270
H	-3.768555	-0.456179	-0.417330
H	-3.122000	-0.439040	-1.832593
O	-0.049887	0.114782	-0.299620
H	-0.513836	-0.744622	-0.173428
H	-0.703735	0.813158	-0.046643
O	-1.739025	3.032540	-2.050754
H	-0.769675	3.073833	-2.154051
H	-1.849662	2.769395	-1.115825
O	-1.389695	-2.269070	-0.189890
H	-2.230566	-1.874492	-0.536886
H	-0.942436	-2.667764	-0.961405
O	0.530000	-0.011866	-2.918622
H	0.340260	0.063632	-1.951043
H	0.730161	0.890879	-3.191182
O	3.248870	-0.828583	-2.667310
H	3.516609	-0.124690	-2.041851
H	2.313966	-0.619785	-2.844192
O	3.691340	1.290813	-0.933470
H	3.216261	0.913797	-0.159765
H	3.028168	1.842232	-1.365085
O	-1.790479	2.007448	0.483769
H	-2.574516	1.521325	0.820307
H	-1.321095	2.404985	1.248115

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978917
O1	H3	0.975770
H4	O15	0.980878
H5	O13	0.962051
H6	O17	0.985730
O7	H11	0.962385
O7	H8	0.997798
O9	H10	0.982042
O9	H12	0.962980
O13	H14	0.984594
O15	H16	0.962297
O17	H18	0.970929
O19	H20	0.987064
O19	H21	0.982354
O22	H23	0.997999
O22	H24	0.963258
O25	H27	0.983441
O25	H26	0.969114
O28	H29	0.962371
O28	H30	0.996757
O31	H32	0.964651
O31	H33	0.963252
O34	H36	0.991917
O34	H35	0.962172
O37	H39	0.980866
O37	H38	0.978754
O40	H41	0.975717
O40	H42	0.982815
O43	H45	0.989567
O43	H44	0.984758
O46	H47	0.975712
O46	H48	0.977537
O49	H50	0.991545
O49	H51	0.976848
O52	H53	0.988893
O52	H54	0.964003
O55	H57	0.974130
O55	H56	0.978953
O58	H60	0.964444
O58	H59	0.983087
O61	H63	0.981113
O61	H62	0.981981

Solvation input


CPCM Dielectric	-0.13458673Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09421231	Eh
Nuclear Repulsion	2618.25200111	Eh
Electronic Energy	-4220.34621341	Eh
One Electron Energy	-7432.37709850	Eh
Two Electron Energy	3212.03088509	Eh
Potential Energy	-3193.99787719	Eh
Kinetic Energy	1591.90366488	Eh
Virial Ratio	2.00640148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44553	-0.21826	-0.66379
y	-0.01401	-0.37589	-0.38990
z	1.59949	0.65166	2.25115
μ [Debye]			6.04729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09421231	Eh
Dispersion correction	-0.03196269	Eh
Final Single Point Energy	-1601.91702381	Eh
CPCM Dielectric	-0.13458673	Eh
Nuclear Repulsion	2618.25200111	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF23_orca
O	0.017534	-2.965218	2.101915
H	0.937805	-2.829591	1.797140
H	-0.535015	-2.763371	1.324872
H	1.030918	3.571372	1.175639
H	1.428057	3.837885	-2.583997
H	3.053276	-2.321568	-1.814766
O	-0.153609	3.032373	2.374399
H	0.291914	2.279109	2.852983
O	-3.366110	-1.414705	2.897100
H	-2.458788	-1.238945	3.228281
H	-0.410592	3.671023	3.046598
H	-3.263411	-2.180622	2.323630
O	1.091869	3.108484	-2.053542
H	1.263418	3.375251	-1.121098
O	1.703146	3.820802	0.507090
H	2.437659	3.219765	0.667632
O	2.822023	-3.168800	-1.366353
H	1.916104	-3.341793	-1.670205
O	2.238171	0.201459	1.106881
H	1.381430	0.197012	0.615152
H	2.466637	-0.751734	1.179262
O	-0.778707	-1.046226	3.720703
H	-0.414145	-1.768198	3.136222
H	-0.715883	-1.393256	4.617141
O	-2.358628	0.556968	-3.078092
H	-1.468283	0.185371	-3.165797
H	-2.186045	1.462064	-2.736040
O	2.578506	-2.499303	1.178732
H	3.313607	-2.893481	1.658732
H	2.685705	-2.778495	0.228435
O	0.115530	-3.172396	-2.340154
H	0.200034	-2.347398	-2.831610
H	-0.262375	-3.795068	-2.968549
O	-3.916429	0.492497	1.133828
H	-4.761564	0.894039	1.359104
H	-3.737591	-0.190592	1.830177
O	1.086812	0.988653	3.477052
H	0.409966	0.291710	3.598525
H	1.583704	0.697651	2.683478
O	-3.553403	-1.033553	-1.171382
H	-3.771941	-0.457056	-0.415370
H	-3.133577	-0.441112	-1.832943
O	-0.046807	0.113258	-0.303333
H	-0.509860	-0.746439	-0.177948
H	-0.700158	0.809544	-0.049335
O	-1.737227	3.032703	-2.050225
H	-0.768305	3.076592	-2.154218
H	-1.845653	2.769924	-1.114818
O	-1.391896	-2.270170	-0.193975
H	-2.232526	-1.875224	-0.540973
H	-0.943859	-2.670513	-0.964542
O	0.533154	-0.013653	-2.922683
H	0.338837	0.062508	-1.956361
H	0.728358	0.891104	-3.193905
O	3.251621	-0.825892	-2.666896
H	3.517920	-0.120031	-2.042907
H	2.317005	-0.616890	-2.844786
O	3.691007	1.296568	-0.936046
H	3.215281	0.919994	-0.162951
H	3.028925	1.849071	-1.367954
O	-1.787043	2.007697	0.483238
H	-2.571701	1.522206	0.819798
H	-1.318446	2.403256	1.249227

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978867
O1	H3	0.974602
H4	O15	0.980338
H5	O13	0.962513
H6	O17	0.986080
O7	H11	0.962167
O7	H8	0.997467
O9	H10	0.981736
O9	H12	0.962312
O13	H14	0.984909
O15	H16	0.962564
O17	H18	0.971052
O19	H20	0.987837
O19	H21	0.982859
O22	H23	0.997881
O22	H24	0.963316
O25	H27	0.982844
O25	H26	0.968757
O28	H29	0.962367
O28	H30	0.996245
O31	H32	0.963998
O31	H33	0.961984
O34	H36	0.991713
O34	H35	0.962413
O37	H39	0.980481
O37	H38	0.979084
O40	H41	0.975532
O40	H42	0.982295
O43	H45	0.988027
O43	H44	0.984489
O46	H47	0.975475
O46	H48	0.977648
O49	H50	0.991488
O49	H51	0.977131
O52	H53	0.988604
O52	H54	0.964495
O55	H57	0.974081
O55	H56	0.979039
O58	H60	0.964446
O58	H59	0.982751
O61	H63	0.981218
O61	H62	0.982172

Solvation input


CPCM Dielectric	-0.13459041Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09395778	Eh
Nuclear Repulsion	2616.86986833	Eh
Electronic Energy	-4218.96382611	Eh
One Electron Energy	-7429.65110871	Eh
Two Electron Energy	3210.68728260	Eh
Potential Energy	-3194.00418352	Eh
Kinetic Energy	1591.91022574	Eh
Virial Ratio	2.00639718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45129	-0.22594	-0.67724
y	-0.01500	-0.37568	-0.39067
z	1.56854	0.64872	2.21726
μ [Debye]			5.97594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09395778	Eh
Dispersion correction	-0.03191376	Eh
Final Single Point Energy	-1601.91705051	Eh
CPCM Dielectric	-0.13459041	Eh
Nuclear Repulsion	2616.86986833	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF23_orca
O	0.015112	-2.967937	2.102976
H	0.935107	-2.831081	1.798467
H	-0.537316	-2.765929	1.325833
H	1.034334	3.576825	1.175587
H	1.429726	3.840997	-2.583972
H	3.052949	-2.317312	-1.815157
O	-0.150791	3.030778	2.375562
H	0.292317	2.276330	2.853897
O	-3.368987	-1.412575	2.900991
H	-2.461464	-1.237900	3.232370
H	-0.409236	3.668600	3.048044
H	-3.266961	-2.179235	2.328044
O	1.094728	3.111701	-2.052857
H	1.264998	3.380379	-1.120839
O	1.706048	3.828216	0.507465
H	2.441563	3.228337	0.667020
O	2.822758	-3.164892	-1.366787
H	1.916924	-3.339218	-1.670932
O	2.237216	0.201048	1.105888
H	1.380847	0.196210	0.613246
H	2.465505	-0.752230	1.178290
O	-0.780698	-1.049094	3.724112
H	-0.416763	-1.770932	3.139673
H	-0.718220	-1.396705	4.620374
O	-2.362877	0.557131	-3.081540
H	-1.473271	0.183650	-3.165252
H	-2.190280	1.459920	-2.733706
O	2.577172	-2.499066	1.180566
H	3.312505	-2.892596	1.660719
H	2.684906	-2.777212	0.230371
O	0.118341	-3.178629	-2.338779
H	0.201041	-2.355178	-2.833507
H	-0.257950	-3.804757	-2.965459
O	-3.914186	0.494108	1.133742
H	-4.758775	0.896717	1.359121
H	-3.736515	-0.187964	1.831106
O	1.086857	0.984187	3.479133
H	0.410201	0.287184	3.600550
H	1.582431	0.694394	2.684107
O	-3.557224	-1.034855	-1.171689
H	-3.774455	-0.458399	-0.415158
H	-3.137093	-0.442450	-1.833004
O	-0.045190	0.110543	-0.306777
H	-0.509331	-0.748364	-0.181083
H	-0.697332	0.807699	-0.052388
O	-1.734990	3.032411	-2.050698
H	-0.765954	3.075288	-2.154714
H	-1.843513	2.770175	-1.115155
O	-1.393975	-2.271071	-0.196525
H	-2.234921	-1.876381	-0.543048
H	-0.946012	-2.672138	-0.966413
O	0.534333	-0.014084	-2.927728
H	0.340579	0.059546	-1.961146
H	0.728024	0.891694	-3.196109
O	3.253294	-0.822483	-2.667366
H	3.519056	-0.115858	-2.044012
H	2.318521	-0.613842	-2.845674
O	3.689869	1.301481	-0.937455
H	3.215323	0.923885	-0.164514
H	3.026797	1.853224	-1.368897
O	-1.784361	2.008357	0.482297
H	-2.568689	1.522633	0.819461
H	-1.315532	2.403421	1.248381

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978696
O1	H3	0.974646
H4	O15	0.980196
H5	O13	0.962382
H6	O17	0.986111
O7	H11	0.962207
O7	H8	0.997166
O9	H10	0.981795
O9	H12	0.962520
O13	H14	0.984803
O15	H16	0.962442
O17	H18	0.971303
O19	H20	0.987971
O19	H21	0.982902
O22	H23	0.997531
O22	H24	0.963339
O25	H27	0.982754
O25	H26	0.968450
O28	H29	0.962355
O28	H30	0.995913
O31	H32	0.964192
O31	H33	0.962475
O34	H36	0.991517
O34	H35	0.962403
O37	H39	0.980632
O37	H38	0.978989
O40	H41	0.975618
O40	H42	0.982238
O43	H45	0.987942
O43	H44	0.984351
O46	H47	0.975545
O46	H48	0.977643
O49	H50	0.991488
O49	H51	0.976859
O52	H53	0.988556
O52	H54	0.964354
O55	H57	0.974231
O55	H56	0.979040
O58	H60	0.964483
O58	H59	0.982451
O61	H63	0.981204
O61	H62	0.982231

Solvation input


CPCM Dielectric	-0.13487226Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09373277	Eh
Nuclear Repulsion	2615.74067560	Eh
Electronic Energy	-4217.83440837	Eh
One Electron Energy	-7427.38163552	Eh
Two Electron Energy	3209.54722715	Eh
Potential Energy	-3193.99757746	Eh
Kinetic Energy	1591.90384470	Eh
Virial Ratio	2.00640107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45849	-0.22895	-0.68743
y	-0.02424	-0.37707	-0.40130
z	1.57771	0.64828	2.22599
μ [Debye]			6.00889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09373277	Eh
Dispersion correction	-0.03188071	Eh
Final Single Point Energy	-1601.91701992	Eh
CPCM Dielectric	-0.13487226	Eh
Nuclear Repulsion	2615.7406756	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF23_orca
O	0.011185	-2.971405	2.104735
H	0.930942	-2.833811	1.800466
H	-0.541646	-2.768411	1.327599
H	1.039386	3.584208	1.176362
H	1.434101	3.844351	-2.583874
H	3.053586	-2.311083	-1.813563
O	-0.146864	3.028481	2.376710
H	0.296182	2.274390	2.854857
O	-3.373129	-1.409943	2.906145
H	-2.465402	-1.236906	3.238345
H	-0.406680	3.665569	3.049534
H	-3.271861	-2.177336	2.333248
O	1.097536	3.116833	-2.051843
H	1.267865	3.386903	-1.120575
O	1.709581	3.838174	0.507849
H	2.446857	3.240501	0.666312
O	2.824210	-3.159710	-1.366882
H	1.918152	-3.334617	-1.670825
O	2.235741	0.201214	1.104022
H	1.379470	0.194940	0.611567
H	2.464847	-0.751644	1.177681
O	-0.783296	-1.053420	3.729383
H	-0.420461	-1.774628	3.144291
H	-0.720657	-1.401923	4.625289
O	-2.367983	0.556327	-3.080764
H	-1.479268	0.182748	-3.171767
H	-2.192966	1.458896	-2.733938
O	2.574686	-2.498893	1.182600
H	3.310216	-2.891794	1.662968
H	2.683907	-2.775311	0.232352
O	0.121555	-3.187924	-2.337341
H	0.202986	-2.364672	-2.833430
H	-0.254068	-3.816613	-2.963371
O	-3.911093	0.496369	1.134769
H	-4.755137	0.900360	1.359273
H	-3.735841	-0.185554	1.832617
O	1.086625	0.977943	3.480715
H	0.409201	0.282313	3.603674
H	1.581497	0.687388	2.685183
O	-3.562411	-1.037178	-1.170894
H	-3.778529	-0.461324	-0.413416
H	-3.139326	-0.444836	-1.830298
O	-0.044224	0.105958	-0.312112
H	-0.510407	-0.751794	-0.185935
H	-0.694692	0.805079	-0.057317
O	-1.732759	3.031844	-2.051656
H	-0.763706	3.077450	-2.155542
H	-1.840824	2.767779	-1.116594
O	-1.396426	-2.273373	-0.199209
H	-2.237420	-1.879163	-0.546048
H	-0.948429	-2.676157	-0.967581
O	0.535800	-0.015005	-2.934751
H	0.341850	0.058140	-1.968327
H	0.727207	0.890958	-3.202943
O	3.255260	-0.816869	-2.668388
H	3.519963	-0.110313	-2.044557
H	2.320515	-0.608620	-2.848480
O	3.688089	1.308195	-0.938311
H	3.213919	0.928969	-0.166365
H	3.024618	1.859835	-1.369440
O	-1.780052	2.008552	0.481138
H	-2.564823	1.523757	0.818427
H	-1.310397	2.402610	1.247097

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978501
O1	H3	0.975074
H4	O15	0.980087
H5	O13	0.962089
H6	O17	0.986055
O7	H11	0.962329
O7	H8	0.996779
O9	H10	0.981971
O9	H12	0.962994
O13	H14	0.984485
O15	H16	0.962237
O17	H18	0.971553
O19	H20	0.987801
O19	H21	0.982778
O22	H23	0.997057
O22	H24	0.963341
O25	H27	0.982624
O25	H26	0.968327
O28	H29	0.962356
O28	H30	0.995644
O31	H32	0.964613
O31	H33	0.963460
O34	H36	0.991324
O34	H35	0.962300
O37	H39	0.980914
O37	H38	0.978736
O40	H41	0.975750
O40	H42	0.982183
O43	H45	0.988332
O43	H44	0.984371
O46	H47	0.975672
O46	H48	0.977624
O49	H50	0.991448
O49	H51	0.976387
O52	H53	0.988404
O52	H54	0.964019
O55	H57	0.974448
O55	H56	0.979007
O58	H60	0.964558
O58	H59	0.982115
O61	H63	0.981097
O61	H62	0.982169

Solvation input


CPCM Dielectric	-0.13499519Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09356971	Eh
Nuclear Repulsion	2614.32404404	Eh
Electronic Energy	-4216.41761376	Eh
One Electron Energy	-7424.57005035	Eh
Two Electron Energy	3208.15243659	Eh
Potential Energy	-3193.99366683	Eh
Kinetic Energy	1591.90009712	Eh
Virial Ratio	2.00640334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45725	-0.23442	-0.69167
y	-0.02639	-0.37840	-0.40479
z	1.57410	0.64586	2.21996
μ [Debye]			5.99911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09356971	Eh
Dispersion correction	-0.03183483	Eh
Final Single Point Energy	-1601.91709883	Eh
CPCM Dielectric	-0.13499519	Eh
Nuclear Repulsion	2614.32404404	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF23_orca
O	0.000788	-2.979201	2.108229
H	0.920526	-2.839506	1.805816
H	-0.551721	-2.774212	1.330834
H	1.051464	3.597008	1.178276
H	1.441711	3.851542	-2.585391
H	3.056206	-2.297805	-1.810924
O	-0.135718	3.023611	2.378618
H	0.300337	2.266279	2.856820
O	-3.382186	-1.403659	2.917405
H	-2.473838	-1.236472	3.251489
H	-0.400150	3.657406	3.052971
H	-3.284575	-2.173244	2.345940
O	1.106370	3.127432	-2.048454
H	1.274158	3.405585	-1.119613
O	1.717555	3.861933	0.510324
H	2.460441	3.270033	0.663794
O	2.827347	-3.146667	-1.365074
H	1.922454	-3.325188	-1.671172
O	2.231429	0.202379	1.100378
H	1.377393	0.193428	0.604946
H	2.462712	-0.749420	1.176606
O	-0.789238	-1.063489	3.742176
H	-0.430202	-1.783574	3.154621
H	-0.726377	-1.414507	4.637058
O	-2.377971	0.555783	-3.081884
H	-1.492355	0.176460	-3.176310
H	-2.196659	1.456020	-2.732477
O	2.567829	-2.498647	1.187889
H	3.304376	-2.889870	1.668078
H	2.681036	-2.770245	0.237094
O	0.128346	-3.206319	-2.334120
H	0.203233	-2.386441	-2.837816
H	-0.241687	-3.845663	-2.954515
O	-3.903812	0.501010	1.137014
H	-4.746107	0.909417	1.359663
H	-3.732729	-0.179186	1.837241
O	1.087009	0.963759	3.484155
H	0.408443	0.270397	3.610105
H	1.578486	0.674960	2.685563
O	-3.571344	-1.041821	-1.168405
H	-3.783175	-0.465396	-0.410049
H	-3.153758	-0.449422	-1.831077
O	-0.043904	0.096229	-0.326128
H	-0.512357	-0.760282	-0.198346
H	-0.691514	0.797704	-0.068797
O	-1.726166	3.029771	-2.054013
H	-0.757362	3.077139	-2.159656
H	-1.832382	2.766179	-1.118615
O	-1.401091	-2.278649	-0.203512
H	-2.242288	-1.885763	-0.550626
H	-0.954188	-2.686494	-0.968935
O	0.539966	-0.015933	-2.951912
H	0.343695	0.052886	-1.986016
H	0.722615	0.892020	-3.218321
O	3.259052	-0.802931	-2.670245
H	3.521235	-0.094049	-2.048163
H	2.324559	-0.596774	-2.855566
O	3.683454	1.324295	-0.938437
H	3.210503	0.939914	-0.168834
H	3.017780	1.873806	-1.369163
O	-1.769183	2.008511	0.478276
H	-2.554342	1.525012	0.815869
H	-1.296815	2.399986	1.243715

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978206
O1	H3	0.975515
H4	O15	0.979807
H5	O13	0.961816
H6	O17	0.985761
O7	H11	0.962482
O7	H8	0.996179
O9	H10	0.982171
O9	H12	0.963515
O13	H14	0.984006
O15	H16	0.962174
O17	H18	0.971801
O19	H20	0.987376
O19	H21	0.982458
O22	H23	0.996318
O22	H24	0.963317
O25	H27	0.982541
O25	H26	0.968049
O28	H29	0.962361
O28	H30	0.995285
O31	H32	0.965152
O31	H33	0.964663
O34	H36	0.991087
O34	H35	0.962200
O37	H39	0.981175
O37	H38	0.978298
O40	H41	0.975829
O40	H42	0.982064
O43	H45	0.988780
O43	H44	0.984575
O46	H47	0.975697
O46	H48	0.977615
O49	H50	0.991191
O49	H51	0.975670
O52	H53	0.988035
O52	H54	0.963698
O55	H57	0.974742
O55	H56	0.978897
O58	H60	0.964681
O58	H59	0.981693
O61	H63	0.980959
O61	H62	0.981944

Solvation input


CPCM Dielectric	-0.13512964Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09303867	Eh
Nuclear Repulsion	2611.37971287	Eh
Electronic Energy	-4213.47275154	Eh
One Electron Energy	-7418.73563805	Eh
Two Electron Energy	3205.26288650	Eh
Potential Energy	-3193.98674823	Eh
Kinetic Energy	1591.89370956	Eh
Virial Ratio	2.00640704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47302	-0.24750	-0.72052
y	-0.05421	-0.38252	-0.43673
z	1.55781	0.64205	2.19986
μ [Debye]			5.98768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09303867	Eh
Dispersion correction	-0.03173775	Eh
Final Single Point Energy	-1601.9170703	Eh
CPCM Dielectric	-0.13512964	Eh
Nuclear Repulsion	2611.37971287	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF23_orca
O	-0.004274	-2.981798	2.108860
H	0.915471	-2.840950	1.807218
H	-0.556290	-2.776106	1.331637
H	1.056286	3.600467	1.179599
H	1.445381	3.852550	-2.586849
H	3.055860	-2.291026	-1.809355
O	-0.130029	3.021392	2.378528
H	0.304220	2.263364	2.857101
O	-3.385160	-1.400936	2.921567
H	-2.476444	-1.237287	3.256013
H	-0.398683	3.652650	3.053560
H	-3.290516	-2.171718	2.351615
O	1.110425	3.130412	-2.046683
H	1.275955	3.413454	-1.118866
O	1.719751	3.872017	0.511832
H	2.466503	3.283886	0.662279
O	2.829157	-3.140203	-1.363539
H	1.925587	-3.322728	-1.670984
O	2.229278	0.202860	1.098787
H	1.376449	0.192171	0.601645
H	2.461824	-0.748412	1.176288
O	-0.791543	-1.067877	3.747725
H	-0.434460	-1.787620	3.158588
H	-0.728857	-1.420444	4.641985
O	-2.381363	0.555703	-3.081654
H	-1.497456	0.173632	-3.179935
H	-2.195687	1.455406	-2.733129
O	2.564310	-2.499080	1.190285
H	3.301564	-2.889389	1.670105
H	2.679600	-2.768031	0.238889
O	0.129876	-3.211916	-2.332417
H	0.199897	-2.394779	-2.840769
H	-0.233582	-3.857524	-2.949446
O	-3.900277	0.502244	1.137946
H	-4.741220	0.914459	1.359050
H	-3.731947	-0.176961	1.839841
O	1.087390	0.957939	3.484767
H	0.407902	0.265690	3.611236
H	1.576112	0.671088	2.683968
O	-3.574510	-1.042905	-1.167819
H	-3.783348	-0.467180	-0.408225
H	-3.154650	-0.450777	-1.829081
O	-0.044624	0.092792	-0.333011
H	-0.513932	-0.763215	-0.204285
H	-0.690324	0.794903	-0.073700
O	-1.723062	3.027975	-2.054974
H	-0.754590	3.076757	-2.161291
H	-1.828177	2.765611	-1.119079
O	-1.403163	-2.280296	-0.203722
H	-2.244915	-1.888769	-0.550749
H	-0.957348	-2.691144	-0.968241
O	0.541486	-0.016423	-2.958994
H	0.343815	0.049639	-1.993374
H	0.717711	0.893158	-3.224742
O	3.260404	-0.795899	-2.671331
H	3.519990	-0.086678	-2.048730
H	2.325972	-0.591810	-2.859052
O	3.680662	1.331507	-0.937349
H	3.208673	0.944439	-0.168443
H	3.013249	1.879396	-1.367515
O	-1.763822	2.007094	0.477160
H	-2.548966	1.524329	0.815545
H	-1.289965	2.398065	1.241966

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978140
O1	H3	0.975247
H4	O15	0.979713
H5	O13	0.962007
H6	O17	0.985519
O7	H11	0.962460
O7	H8	0.996098
O9	H10	0.982039
O9	H12	0.963280
O13	H14	0.984051
O15	H16	0.962378
O17	H18	0.971739
O19	H20	0.987209
O19	H21	0.982345
O22	H23	0.996303
O22	H24	0.963293
O25	H27	0.982553
O25	H26	0.967951
O28	H29	0.962347
O28	H30	0.995380
O31	H32	0.964903
O31	H33	0.964176
O34	H36	0.991116
O34	H35	0.962285
O37	H39	0.981026
O37	H38	0.978216
O40	H41	0.975733
O40	H42	0.981919
O43	H45	0.988499
O43	H44	0.984667
O46	H47	0.975511
O46	H48	0.977642
O49	H50	0.991094
O49	H51	0.975724
O52	H53	0.987856
O52	H54	0.963854
O55	H57	0.974707
O55	H56	0.978781
O58	H60	0.964710
O58	H59	0.981739
O61	H63	0.980983
O61	H62	0.981844

Solvation input


CPCM Dielectric	-0.13520485Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09289880	Eh
Nuclear Repulsion	2610.58309881	Eh
Electronic Energy	-4212.67599761	Eh
One Electron Energy	-7417.16141275	Eh
Two Electron Energy	3204.48541514	Eh
Potential Energy	-3193.98746473	Eh
Kinetic Energy	1591.89456593	Eh
Virial Ratio	2.00640641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47874	-0.25229	-0.73103
y	-0.07212	-0.38385	-0.45597
z	1.54849	0.64197	2.19046
μ [Debye]			5.98292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0928988	Eh
Dispersion correction	-0.03170969	Eh
Final Single Point Energy	-1601.91707395	Eh
CPCM Dielectric	-0.13520485	Eh
Nuclear Repulsion	2610.58309881	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF23_orca
O	-0.004274	-2.981798	2.108860
H	0.915471	-2.840950	1.807218
H	-0.556290	-2.776106	1.331637
H	1.056286	3.600467	1.179599
H	1.445381	3.852550	-2.586849
H	3.055860	-2.291026	-1.809355
O	-0.130029	3.021392	2.378528
H	0.304220	2.263364	2.857101
O	-3.385160	-1.400936	2.921567
H	-2.476444	-1.237287	3.256013
H	-0.398683	3.652650	3.053560
H	-3.290516	-2.171718	2.351615
O	1.110425	3.130412	-2.046683
H	1.275955	3.413454	-1.118866
O	1.719751	3.872017	0.511832
H	2.466503	3.283886	0.662279
O	2.829157	-3.140203	-1.363539
H	1.925587	-3.322728	-1.670984
O	2.229278	0.202860	1.098787
H	1.376449	0.192171	0.601645
H	2.461824	-0.748412	1.176288
O	-0.791543	-1.067877	3.747725
H	-0.434460	-1.787620	3.158588
H	-0.728857	-1.420444	4.641985
O	-2.381363	0.555703	-3.081654
H	-1.497456	0.173632	-3.179935
H	-2.195687	1.455406	-2.733129
O	2.564310	-2.499080	1.190285
H	3.301564	-2.889389	1.670105
H	2.679600	-2.768031	0.238889
O	0.129876	-3.211916	-2.332417
H	0.199897	-2.394779	-2.840769
H	-0.233582	-3.857524	-2.949446
O	-3.900277	0.502244	1.137946
H	-4.741220	0.914459	1.359050
H	-3.731947	-0.176961	1.839841
O	1.087390	0.957939	3.484767
H	0.407902	0.265690	3.611236
H	1.576112	0.671088	2.683968
O	-3.574510	-1.042905	-1.167819
H	-3.783348	-0.467180	-0.408225
H	-3.154650	-0.450777	-1.829081
O	-0.044624	0.092792	-0.333011
H	-0.513932	-0.763215	-0.204285
H	-0.690324	0.794903	-0.073700
O	-1.723062	3.027975	-2.054974
H	-0.754590	3.076757	-2.161291
H	-1.828177	2.765611	-1.119079
O	-1.403163	-2.280296	-0.203722
H	-2.244915	-1.888769	-0.550749
H	-0.957348	-2.691144	-0.968241
O	0.541486	-0.016423	-2.958994
H	0.343815	0.049639	-1.993374
H	0.717711	0.893158	-3.224742
O	3.260404	-0.795899	-2.671331
H	3.519990	-0.086678	-2.048730
H	2.325972	-0.591810	-2.859052
O	3.680662	1.331507	-0.937349
H	3.208673	0.944439	-0.168443
H	3.013249	1.879396	-1.367515
O	-1.763822	2.007094	0.477160
H	-2.548966	1.524329	0.815545
H	-1.289965	2.398065	1.241966

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978140
O1	H3	0.975247
H4	O15	0.979713
H5	O13	0.962007
H6	O17	0.985519
O7	H11	0.962460
O7	H8	0.996098
O9	H10	0.982039
O9	H12	0.963280
O13	H14	0.984051
O15	H16	0.962378
O17	H18	0.971739
O19	H20	0.987209
O19	H21	0.982345
O22	H23	0.996303
O22	H24	0.963293
O25	H27	0.982553
O25	H26	0.967951
O28	H29	0.962347
O28	H30	0.995380
O31	H32	0.964903
O31	H33	0.964176
O34	H36	0.991116
O34	H35	0.962285
O37	H39	0.981026
O37	H38	0.978216
O40	H41	0.975733
O40	H42	0.981919
O43	H45	0.988499
O43	H44	0.984667
O46	H47	0.975511
O46	H48	0.977642
O49	H50	0.991094
O49	H51	0.975724
O52	H53	0.987856
O52	H54	0.963854
O55	H57	0.974707
O55	H56	0.978781
O58	H60	0.964710
O58	H59	0.981739
O61	H63	0.980983
O61	H62	0.981844

Solvation input


CPCM Dielectric	-0.13520502Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09290269	Eh
Nuclear Repulsion	2610.58309881	Eh
Electronic Energy	-4212.67600150	Eh
One Electron Energy	-7417.16169163	Eh
Two Electron Energy	3204.48569013	Eh
Potential Energy	-3193.98754393	Eh
Kinetic Energy	1591.89464124	Eh
Virial Ratio	2.00640637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47874	-0.25253	-0.73127
y	-0.07212	-0.38402	-0.45614
z	1.54849	0.64186	2.19035
μ [Debye]			5.98293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09290269	Eh
Dispersion correction	-0.03170969	Eh
Final Single Point Energy	-1601.91707784	Eh
CPCM Dielectric	-0.13520502	Eh
Nuclear Repulsion	2610.58309881	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495587
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances