/21H2O/21-agua/basicity/water CONF26

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF26_orca
O	-1.067839	-3.619646	-0.644936
O	-0.721090	-3.144022	1.995188
O	-1.678165	0.882549	1.849551
O	-1.685986	0.114404	-4.550918
O	-3.424671	-1.974875	-0.774473
O	1.570967	-0.709125	-3.452107
O	-2.444939	2.271577	-0.082704
O	1.602385	-1.959918	2.153762
O	0.854786	0.699681	1.739982
O	-2.152501	0.212120	-1.846334
O	1.452098	-4.476184	-1.645191
O	-1.236573	2.671796	4.356419
O	-0.518848	4.174722	-0.493813
O	3.569844	-0.538060	-1.582466
O	1.279930	2.815438	3.371057
O	2.082933	1.525993	-0.492576
O	0.080168	-1.211303	-1.205412
O	0.405972	2.478064	-2.468882
O	2.983134	-2.804888	-0.016231
O	1.781214	4.039984	0.881396
O	-2.739347	-1.356573	1.806869
H	-1.960073	-3.273904	-0.817578
H	-0.954839	-3.554123	0.329974
H	-4.353823	-2.058862	-1.010371
H	-2.151306	-0.674282	-4.849705
H	1.442027	0.235862	-3.590909
H	-0.750382	-3.853166	2.645389
H	-2.010734	1.472034	1.053392
H	0.174185	-2.705952	2.087872
H	-0.660806	0.784409	1.761426
H	-2.077488	0.234524	-2.825779
H	-3.065485	-1.556982	0.900693
H	0.968478	-0.924854	-2.709531
H	-1.773080	2.973568	-0.221991
H	-2.343773	1.642160	-0.830296
H	1.401958	-1.013811	2.021778
H	2.094292	-2.242673	1.347291
H	1.123816	1.396955	2.383146
H	1.250486	0.976994	0.874578
H	-1.307967	-0.194916	-1.553031
H	-3.093683	-1.183199	-1.249869
H	0.539751	-4.247800	-1.403777
H	1.597595	-5.337280	-1.241272
H	-1.590330	2.079929	3.679303
H	-1.668067	3.514226	4.180950
H	-0.735479	5.094091	-0.677291
H	0.292421	4.184992	0.073987
H	2.965791	-0.640813	-2.350672
H	4.443802	-0.380292	-1.953889
H	1.920256	2.747301	4.086291
H	0.390651	2.828632	3.795806
H	2.700124	0.854492	-0.847043
H	1.498092	1.778357	-1.239044
H	0.626102	-0.996208	-0.441994
H	-0.283245	-2.109126	-1.024079
H	-0.293381	1.818251	-2.514493
H	0.046586	3.165478	-1.871365
H	3.229711	-2.039051	-0.564915
H	2.431532	-3.368476	-0.594858
H	2.110343	3.252908	0.417356
H	1.601547	3.719909	1.783677
H	-2.127466	-0.073217	1.806458
H	-2.022012	-2.014606	1.962756
H	-0.765544	-0.166338	-4.489114

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983622
O1	H22	0.972329
O2	H27	0.962551
O2	H29	1.001006
O3	H28	1.044971
O3	H30	1.025874
O3	H62	1.056985
O4	H64	0.964287
O4	H25	0.963235
O5	H41	0.980972
O5	H24	0.962302
O6	H33	0.980281
O6	H26	0.963790
O7	H34	0.981625
O7	H35	0.982494
O8	H37	0.986062
O8	H36	0.976068
O9	H39	0.991163
O9	H38	0.986016
O10	H31	0.982569
O10	H40	0.982315
O11	H42	0.970988
O11	H43	0.962188
O12	H45	0.962634
O12	H44	0.966404
O13	H46	0.962202
O13	H47	0.990283
O14	H49	0.962626
O14	H48	0.982639
O15	H50	0.962403
O15	H51	0.985598
O16	H53	0.981296
O16	H52	0.978512
O17	H54	0.962869
O17	H55	0.985412
O18	H57	0.979144
O18	H56	0.962563
O19	H59	0.978113
O19	H58	0.973838
O20	H61	0.974084
O20	H60	0.971158
O21	H63	0.985839
O21	H32	0.983710

Solvation input


CPCM Dielectric	-0.21374226Eh
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	-1602.54295953	Eh
Nuclear Repulsion	2617.04394387	Eh
Electronic Energy	-4219.58690340	Eh
One Electron Energy	-7404.12844556	Eh
Two Electron Energy	3184.54154216	Eh
Potential Energy	-3194.76854004	Eh
Kinetic Energy	1592.22558050	Eh
Virial Ratio	2.00647985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93479	-1.17396	-2.10875
y	-0.03544	0.61014	0.57469
z	-1.18266	0.57298	-0.60968
μ [Debye]			5.76758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54295953	Eh
Dispersion correction	-0.03235448	Eh
Final Single Point Energy	-1602.3679071	Eh
CPCM Dielectric	-0.21374226	Eh
Nuclear Repulsion	2617.04394387	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF26_orca
O	-1.068700	-3.619202	-0.644998
O	-0.720874	-3.142674	1.994358
O	-1.678641	0.882826	1.849667
O	-1.687967	0.113921	-4.550976
O	-3.426299	-1.974562	-0.773090
O	1.573212	-0.709960	-3.452348
O	-2.445208	2.271051	-0.083042
O	1.602747	-1.959263	2.152337
O	0.854449	0.699694	1.740885
O	-2.153721	0.211647	-1.845727
O	1.451323	-4.474571	-1.645010
O	-1.238813	2.671007	4.355937
O	-0.518550	4.174515	-0.494014
O	3.569699	-0.536941	-1.580852
O	1.278767	2.815731	3.372588
O	2.083242	1.526019	-0.490877
O	0.079457	-1.211519	-1.207572
O	0.407348	2.477323	-2.468038
O	2.986869	-2.805743	-0.016041
O	1.780936	4.040031	0.882446
O	-2.739928	-1.356269	1.807800
H	-1.961030	-3.273793	-0.817714
H	-0.955491	-3.552885	0.329881
H	-4.355669	-2.057634	-1.008460
H	-2.150101	-0.676645	-4.848117
H	1.439853	0.232501	-3.597997
H	-0.750351	-3.851829	2.644563
H	-2.010591	1.472370	1.053193
H	0.175789	-2.706958	2.084933
H	-0.661351	0.783905	1.762121
H	-2.079810	0.234552	-2.825236
H	-3.066418	-1.556957	0.901779
H	0.968897	-0.924672	-2.710997
H	-1.773472	2.972959	-0.222849
H	-2.344211	1.641107	-0.830314
H	1.402289	-1.013111	2.020571
H	2.096831	-2.241692	1.347080
H	1.123350	1.397253	2.383857
H	1.250283	0.976756	0.875465
H	-1.308512	-0.194773	-1.553614
H	-3.094870	-1.183127	-1.248614
H	0.539073	-4.246361	-1.403109
H	1.597082	-5.335722	-1.241550
H	-1.586418	2.079659	3.675068
H	-1.665969	3.515098	4.176339
H	-0.735058	5.093851	-0.677778
H	0.292254	4.184893	0.074398
H	2.966632	-0.639965	-2.349562
H	4.444190	-0.380123	-1.951430
H	1.920005	2.747268	4.086959
H	0.389879	2.826469	3.798512
H	2.700892	0.854746	-0.845030
H	1.498807	1.778050	-1.237771
H	0.627867	-0.999968	-0.444857
H	-0.284689	-2.109441	-1.027650
H	-0.291633	1.817125	-2.514074
H	0.047271	3.164659	-1.870843
H	3.232056	-2.038975	-0.564154
H	2.433465	-3.367835	-0.594279
H	2.110014	3.252744	0.418648
H	1.601298	3.720256	1.784845
H	-2.128771	-0.072580	1.806897
H	-2.021687	-2.013456	1.963076
H	-0.767283	-0.163867	-4.487663

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983668
O1	H22	0.972312
O2	H27	0.962568
O2	H29	1.001028
O3	H28	1.045047
O3	H30	1.025831
O3	H62	1.056999
O4	H64	0.963760
O4	H25	0.962733
O5	H41	0.980988
O5	H24	0.962304
O6	H33	0.980255
O6	H26	0.962928
O7	H34	0.981555
O7	H35	0.982571
O8	H37	0.986065
O8	H36	0.976089
O9	H39	0.991161
O9	H38	0.986057
O10	H31	0.982561
O10	H40	0.982286
O11	H42	0.970977
O11	H43	0.962085
O12	H45	0.962916
O12	H44	0.966491
O13	H46	0.962197
O13	H47	0.990254
O14	H49	0.962629
O14	H48	0.982456
O15	H50	0.962392
O15	H51	0.985722
O16	H53	0.981292
O16	H52	0.978531
O17	H54	0.962934
O17	H55	0.985514
O18	H57	0.979147
O18	H56	0.962577
O19	H59	0.978040
O19	H58	0.973898
O20	H61	0.974089
O20	H60	0.971196
O21	H63	0.985837
O21	H32	0.983741

Solvation input


CPCM Dielectric	-0.21393087Eh
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	-1602.54297869	Eh
Nuclear Repulsion	2616.95596008	Eh
Electronic Energy	-4219.49893877	Eh
One Electron Energy	-7403.93842139	Eh
Two Electron Energy	3184.43948262	Eh
Potential Energy	-3194.77211129	Eh
Kinetic Energy	1592.22913260	Eh
Virial Ratio	2.00647761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92437	-1.17480	-2.09917
y	-0.03876	0.60966	0.57090
z	-1.19552	0.57107	-0.62445
μ [Debye]			5.75277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54297869	Eh
Dispersion correction	-0.03235124	Eh
Final Single Point Energy	-1602.36794196	Eh
CPCM Dielectric	-0.21393087	Eh
Nuclear Repulsion	2616.95596008	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF26_orca
O	-1.069527	-3.618610	-0.645658
O	-0.720180	-3.141677	1.992776
O	-1.679189	0.883038	1.849737
O	-1.688831	0.113660	-4.550421
O	-3.428077	-1.973898	-0.771454
O	1.574102	-0.710740	-3.455333
O	-2.445554	2.270479	-0.083396
O	1.603675	-1.958824	2.151078
O	0.853948	0.699162	1.741625
O	-2.154961	0.211239	-1.844972
O	1.450856	-4.473245	-1.644794
O	-1.237105	2.670898	4.352461
O	-0.518184	4.174095	-0.494254
O	3.569257	-0.536505	-1.579981
O	1.279714	2.814878	3.373260
O	2.083837	1.525866	-0.489067
O	0.079703	-1.212456	-1.210835
O	0.408742	2.476114	-2.467219
O	2.989905	-2.805862	-0.015676
O	1.780934	4.040039	0.883397
O	-2.740525	-1.356025	1.808794
H	-1.962026	-3.273401	-0.817768
H	-0.955570	-3.552059	0.329181
H	-4.357456	-2.057046	-1.006775
H	-2.151594	-0.676311	-4.847608
H	1.441838	0.231777	-3.598849
H	-0.748954	-3.850770	2.643084
H	-2.011998	1.471679	1.052809
H	0.174712	-2.702737	2.085691
H	-0.661846	0.785261	1.762160
H	-2.081353	0.234242	-2.824412
H	-3.067577	-1.556149	0.902835
H	0.970732	-0.926962	-2.713668
H	-1.773514	2.972087	-0.222845
H	-2.344534	1.640383	-0.830642
H	1.403742	-1.012494	2.019509
H	2.096089	-2.242204	1.345234
H	1.122953	1.396146	2.385179
H	1.250279	0.976674	0.876560
H	-1.310003	-0.195986	-1.553272
H	-3.096749	-1.182431	-1.247015
H	0.538652	-4.244463	-1.403202
H	1.596242	-5.334071	-1.240627
H	-1.587379	2.078238	3.674114
H	-1.666610	3.514398	4.175363
H	-0.734879	5.093352	-0.678199
H	0.292473	4.184807	0.074323
H	2.966471	-0.639303	-2.348915
H	4.443845	-0.379251	-1.950133
H	1.918861	2.746521	4.089485
H	0.389662	2.829165	3.796759
H	2.701310	0.854383	-0.843234
H	1.499411	1.777785	-1.236027
H	0.628062	-1.000026	-0.448276
H	-0.284598	-2.109969	-1.028944
H	-0.290278	1.815951	-2.513056
H	0.048758	3.163781	-1.870327
H	3.235285	-2.039019	-0.563631
H	2.437128	-3.367805	-0.594527
H	2.110006	3.252657	0.419699
H	1.601341	3.720363	1.785806
H	-2.128132	-0.072987	1.807713
H	-2.022714	-2.013874	1.963418
H	-0.768628	-0.164986	-4.487833

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983731
O1	H22	0.972289
O2	H27	0.962570
O2	H29	1.001066
O3	H28	1.045158
O3	H30	1.025776
O3	H62	1.057024
O4	H64	0.963501
O4	H25	0.962561
O5	H41	0.980998
O5	H24	0.962307
O6	H33	0.980242
O6	H26	0.962512
O7	H34	0.981498
O7	H35	0.982651
O8	H37	0.985982
O8	H36	0.976127
O9	H39	0.991175
O9	H38	0.986059
O10	H31	0.982471
O10	H40	0.982281
O11	H42	0.970991
O11	H43	0.962034
O12	H45	0.962980
O12	H44	0.966485
O13	H46	0.962198
O13	H47	0.990232
O14	H49	0.962624
O14	H48	0.982435
O15	H50	0.962372
O15	H51	0.985773
O16	H53	0.981308
O16	H52	0.978569
O17	H54	0.962975
O17	H55	0.985560
O18	H57	0.979160
O18	H56	0.962572
O19	H59	0.977963
O19	H58	0.973917
O20	H61	0.974058
O20	H60	0.971223
O21	H63	0.985863
O21	H32	0.983755

Solvation input


CPCM Dielectric	-0.21386236Eh
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	-1602.54296628	Eh
Nuclear Repulsion	2616.93215325	Eh
Electronic Energy	-4219.47511953	Eh
One Electron Energy	-7403.89198325	Eh
Two Electron Energy	3184.41686372	Eh
Potential Energy	-3194.77376702	Eh
Kinetic Energy	1592.23080074	Eh
Virial Ratio	2.00647655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93247	-1.17686	-2.10933
y	-0.03509	0.61041	0.57533
z	-1.18597	0.57111	-0.61487
μ [Debye]			5.77292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54296628	Eh
Dispersion correction	-0.03234819	Eh
Final Single Point Energy	-1602.3679331	Eh
CPCM Dielectric	-0.21386236	Eh
Nuclear Repulsion	2616.93215325	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF26_orca
O	-1.070277	-3.617844	-0.646090
O	-0.719911	-3.140096	1.991910
O	-1.679807	0.883628	1.850261
O	-1.690512	0.113171	-4.549968
O	-3.429858	-1.973286	-0.769805
O	1.575545	-0.712227	-3.456826
O	-2.445782	2.269937	-0.083602
O	1.604299	-1.958279	2.149993
O	0.853428	0.699031	1.742325
O	-2.156061	0.210661	-1.844355
O	1.450723	-4.471777	-1.644499
O	-1.237635	2.670260	4.350027
O	-0.517897	4.173548	-0.494579
O	3.569649	-0.536030	-1.579209
O	1.279495	2.815028	3.374182
O	2.084139	1.525337	-0.487616
O	0.080143	-1.212953	-1.213233
O	0.409953	2.474797	-2.466531
O	2.992360	-2.805624	-0.015572
O	1.780752	4.039839	0.884268
O	-2.741083	-1.355418	1.809816
H	-1.962770	-3.272825	-0.818478
H	-0.956508	-3.550868	0.328790
H	-4.359291	-2.056341	-1.004950
H	-2.152913	-0.677483	-4.846930
H	1.444696	0.230871	-3.601336
H	-0.749074	-3.849556	2.641788
H	-2.011637	1.472712	1.053126
H	0.176415	-2.703660	2.083117
H	-0.662555	0.784677	1.763241
H	-2.082552	0.233957	-2.823724
H	-3.068256	-1.556048	0.903994
H	0.971214	-0.927170	-2.715653
H	-1.773962	2.971597	-0.223637
H	-2.345083	1.639461	-0.830655
H	1.403425	-1.012044	2.018944
H	2.098682	-2.240510	1.345021
H	1.122611	1.396104	2.385690
H	1.249812	0.976350	0.877179
H	-1.310951	-0.196536	-1.552988
H	-3.098469	-1.182022	-1.245657
H	0.538418	-4.243304	-1.402962
H	1.596248	-5.332732	-1.240526
H	-1.588220	2.078282	3.671264
H	-1.666052	3.514119	4.173058
H	-0.734384	5.092842	-0.678593
H	0.292526	4.184186	0.074295
H	2.966917	-0.638536	-2.348308
H	4.444207	-0.378334	-1.949203
H	1.919558	2.746341	4.089582
H	0.389837	2.826459	3.798651
H	2.701601	0.853821	-0.841869
H	1.499848	1.777315	-1.234675
H	0.627924	-0.999811	-0.450473
H	-0.284385	-2.110210	-1.030462
H	-0.288917	1.814501	-2.512329
H	0.049730	3.162609	-1.869947
H	3.237376	-2.039238	-0.564323
H	2.438487	-3.367462	-0.593406
H	2.110114	3.252394	0.420879
H	1.600683	3.720284	1.786611
H	-2.129915	-0.071886	1.808168
H	-2.022429	-2.012404	1.964206
H	-0.769657	-0.164610	-4.488088

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983779
O1	H22	0.972265
O2	H27	0.962562
O2	H29	1.001097
O3	H28	1.045254
O3	H30	1.025751
O3	H62	1.057060
O4	H64	0.963828
O4	H25	0.962878
O5	H41	0.980996
O5	H24	0.962308
O6	H33	0.980181
O6	H26	0.963036
O7	H34	0.981468
O7	H35	0.982715
O8	H37	0.985925
O8	H36	0.976158
O9	H39	0.991213
O9	H38	0.986047
O10	H31	0.982400
O10	H40	0.982301
O11	H42	0.971000
O11	H43	0.962089
O12	H45	0.962786
O12	H44	0.966471
O13	H46	0.962200
O13	H47	0.990210
O14	H49	0.962609
O14	H48	0.982500
O15	H50	0.962391
O15	H51	0.985797
O16	H53	0.981319
O16	H52	0.978615
O17	H54	0.962962
O17	H55	0.985574
O18	H57	0.979162
O18	H56	0.962553
O19	H59	0.977921
O19	H58	0.973914
O20	H61	0.974045
O20	H60	0.971225
O21	H63	0.985865
O21	H32	0.983772

Solvation input


CPCM Dielectric	-0.21391376Eh
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	-1602.54293211	Eh
Nuclear Repulsion	2616.91126922	Eh
Electronic Energy	-4219.45420133	Eh
One Electron Energy	-7403.85120406	Eh
Two Electron Energy	3184.39700273	Eh
Potential Energy	-3194.77144965	Eh
Kinetic Energy	1592.22851754	Eh
Virial Ratio	2.00647797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93025	-1.17807	-2.10832
y	-0.03527	0.61040	0.57513
z	-1.18796	0.56930	-0.61866
μ [Debye]			5.77302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54293211	Eh
Dispersion correction	-0.03234595	Eh
Final Single Point Energy	-1602.36789569	Eh
CPCM Dielectric	-0.21391376	Eh
Nuclear Repulsion	2616.91126922	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF26_orca
O	-1.071518	-3.615958	-0.647327
O	-0.719013	-3.137498	1.989582
O	-1.681212	0.884638	1.850882
O	-1.694321	0.112150	-4.549590
O	-3.433675	-1.971971	-0.766234
O	1.580499	-0.713693	-3.458487
O	-2.446410	2.269157	-0.083997
O	1.605797	-1.957392	2.147993
O	0.852152	0.698254	1.743570
O	-2.158362	0.209774	-1.843162
O	1.450624	-4.469430	-1.644357
O	-1.239209	2.669669	4.346913
O	-0.517046	4.172186	-0.495024
O	3.570736	-0.534464	-1.577586
O	1.279317	2.813646	3.376168
O	2.084552	1.524089	-0.484775
O	0.080447	-1.212839	-1.217518
O	0.412428	2.472011	-2.464952
O	2.997039	-2.805605	-0.015693
O	1.780445	4.039103	0.886333
O	-2.742164	-1.354386	1.812138
H	-1.964475	-3.271786	-0.818730
H	-0.956511	-3.548222	0.327434
H	-4.363330	-2.054133	-1.000823
H	-2.154613	-0.680747	-4.844973
H	1.444764	0.228508	-3.608465
H	-0.747764	-3.847276	2.639112
H	-2.013646	1.472566	1.052861
H	0.177134	-2.700604	2.081111
H	-0.663966	0.786226	1.763849
H	-2.086227	0.233433	-2.822600
H	-3.070497	-1.554559	0.906572
H	0.974005	-0.928536	-2.719112
H	-1.774042	2.970234	-0.223920
H	-2.345829	1.638043	-0.830680
H	1.405223	-1.011031	2.016956
H	2.100488	-2.240174	1.343464
H	1.121981	1.394763	2.387236
H	1.249374	0.975489	0.878686
H	-1.312266	-0.196565	-1.553472
H	-3.101618	-1.181396	-1.242796
H	0.538481	-4.240490	-1.402662
H	1.595975	-5.330116	-1.239622
H	-1.585826	2.077664	3.666024
H	-1.665861	3.513483	4.166603
H	-0.733366	5.091412	-0.679613
H	0.292632	4.183150	0.074825
H	2.969271	-0.638062	-2.347522
H	4.445774	-0.376940	-1.946489
H	1.918297	2.744878	4.092546
H	0.388700	2.826084	3.799068
H	2.702528	0.852843	-0.838842
H	1.500651	1.775672	-1.232294
H	0.629579	-1.001799	-0.455143
H	-0.285585	-2.109684	-1.035382
H	-0.286013	1.811315	-2.511216
H	0.051134	3.160013	-1.869245
H	3.241282	-2.037904	-0.563064
H	2.441996	-3.365640	-0.594018
H	2.110003	3.251770	0.422919
H	1.601071	3.719530	1.788810
H	-2.130527	-0.071375	1.809865
H	-2.023142	-2.011317	1.965036
H	-0.772374	-0.163070	-4.486192

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983857
O1	H22	0.972217
O2	H27	0.962549
O2	H29	1.001166
O3	H28	1.045471
O3	H30	1.025694
O3	H62	1.057132
O4	H64	0.964236
O4	H25	0.963227
O5	H41	0.981011
O5	H24	0.962310
O6	H33	0.980137
O6	H26	0.963670
O7	H34	0.981410
O7	H35	0.982831
O8	H37	0.985876
O8	H36	0.976217
O9	H39	0.991297
O9	H38	0.986021
O10	H31	0.982376
O10	H40	0.982298
O11	H42	0.970997
O11	H43	0.962142
O12	H45	0.962583
O12	H44	0.966552
O13	H46	0.962208
O13	H47	0.990165
O14	H49	0.962598
O14	H48	0.982494
O15	H50	0.962404
O15	H51	0.986001
O16	H53	0.981335
O16	H52	0.978687
O17	H54	0.962964
O17	H55	0.985639
O18	H57	0.979156
O18	H56	0.962538
O19	H59	0.977840
O19	H58	0.973979
O20	H61	0.974047
O20	H60	0.971213
O21	H63	0.985864
O21	H32	0.983830

Solvation input


CPCM Dielectric	-0.21411898Eh
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	-1602.54293133	Eh
Nuclear Repulsion	2616.86266136	Eh
Electronic Energy	-4219.40559269	Eh
One Electron Energy	-7403.74421821	Eh
Two Electron Energy	3184.33862552	Eh
Potential Energy	-3194.76919401	Eh
Kinetic Energy	1592.22626268	Eh
Virial Ratio	2.00647940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92887	-1.18060	-2.10948
y	-0.03452	0.61066	0.57613
z	-1.19666	0.56551	-0.63115
μ [Debye]			5.78512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54293133	Eh
Dispersion correction	-0.03234306	Eh
Final Single Point Energy	-1602.36789619	Eh
CPCM Dielectric	-0.21411898	Eh
Nuclear Repulsion	2616.86266136	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF26_orca
O	-1.071518	-3.615958	-0.647327
O	-0.719013	-3.137498	1.989582
O	-1.681212	0.884638	1.850882
O	-1.694321	0.112150	-4.549590
O	-3.433675	-1.971971	-0.766234
O	1.580499	-0.713693	-3.458487
O	-2.446410	2.269157	-0.083997
O	1.605797	-1.957392	2.147993
O	0.852152	0.698254	1.743570
O	-2.158362	0.209774	-1.843162
O	1.450624	-4.469430	-1.644357
O	-1.239209	2.669669	4.346913
O	-0.517046	4.172186	-0.495024
O	3.570736	-0.534464	-1.577586
O	1.279317	2.813646	3.376168
O	2.084552	1.524089	-0.484775
O	0.080447	-1.212839	-1.217518
O	0.412428	2.472011	-2.464952
O	2.997039	-2.805605	-0.015693
O	1.780445	4.039103	0.886333
O	-2.742164	-1.354386	1.812138
H	-1.964475	-3.271786	-0.818730
H	-0.956511	-3.548222	0.327434
H	-4.363330	-2.054133	-1.000823
H	-2.154613	-0.680747	-4.844973
H	1.444764	0.228508	-3.608465
H	-0.747764	-3.847276	2.639112
H	-2.013646	1.472566	1.052861
H	0.177134	-2.700604	2.081111
H	-0.663966	0.786226	1.763849
H	-2.086227	0.233433	-2.822600
H	-3.070497	-1.554559	0.906572
H	0.974005	-0.928536	-2.719112
H	-1.774042	2.970234	-0.223920
H	-2.345829	1.638043	-0.830680
H	1.405223	-1.011031	2.016956
H	2.100488	-2.240174	1.343464
H	1.121981	1.394763	2.387236
H	1.249374	0.975489	0.878686
H	-1.312266	-0.196565	-1.553472
H	-3.101618	-1.181396	-1.242796
H	0.538481	-4.240490	-1.402662
H	1.595975	-5.330116	-1.239622
H	-1.585826	2.077664	3.666024
H	-1.665861	3.513483	4.166603
H	-0.733366	5.091412	-0.679613
H	0.292632	4.183150	0.074825
H	2.969271	-0.638062	-2.347522
H	4.445774	-0.376940	-1.946489
H	1.918297	2.744878	4.092546
H	0.388700	2.826084	3.799068
H	2.702528	0.852843	-0.838842
H	1.500651	1.775672	-1.232294
H	0.629579	-1.001799	-0.455143
H	-0.285585	-2.109684	-1.035382
H	-0.286013	1.811315	-2.511216
H	0.051134	3.160013	-1.869245
H	3.241282	-2.037904	-0.563064
H	2.441996	-3.365640	-0.594018
H	2.110003	3.251770	0.422919
H	1.601071	3.719530	1.788810
H	-2.130527	-0.071375	1.809865
H	-2.023142	-2.011317	1.965036
H	-0.772374	-0.163070	-4.486192

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983857
O1	H22	0.972217
O2	H27	0.962549
O2	H29	1.001166
O3	H28	1.045471
O3	H30	1.025694
O3	H62	1.057132
O4	H64	0.964236
O4	H25	0.963227
O5	H41	0.981011
O5	H24	0.962310
O6	H33	0.980137
O6	H26	0.963670
O7	H34	0.981410
O7	H35	0.982831
O8	H37	0.985876
O8	H36	0.976217
O9	H39	0.991297
O9	H38	0.986021
O10	H31	0.982376
O10	H40	0.982298
O11	H42	0.970997
O11	H43	0.962142
O12	H45	0.962583
O12	H44	0.966552
O13	H46	0.962208
O13	H47	0.990165
O14	H49	0.962598
O14	H48	0.982494
O15	H50	0.962404
O15	H51	0.986001
O16	H53	0.981335
O16	H52	0.978687
O17	H54	0.962964
O17	H55	0.985639
O18	H57	0.979156
O18	H56	0.962538
O19	H59	0.977840
O19	H58	0.973979
O20	H61	0.974047
O20	H60	0.971213
O21	H63	0.985864
O21	H32	0.983830

Solvation input


CPCM Dielectric	-0.21411617Eh
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	-1602.54302192	Eh
Nuclear Repulsion	2616.86266136	Eh
Electronic Energy	-4219.40568328	Eh
One Electron Energy	-7403.74482820	Eh
Two Electron Energy	3184.33914492	Eh
Potential Energy	-3194.77022815	Eh
Kinetic Energy	1592.22720623	Eh
Virial Ratio	2.00647886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92887	-1.18099	-2.10986
y	-0.03452	0.61054	0.57602
z	-1.19666	0.56478	-0.63188
μ [Debye]			5.78647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54302192	Eh
Dispersion correction	-0.03234306	Eh
Final Single Point Energy	-1602.36798678	Eh
CPCM Dielectric	-0.21411617	Eh
Nuclear Repulsion	2616.86266136	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/basicity/water CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495648
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H43O21
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