/15H2O/15-agua/water CONF41

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF41_orca
O	2.490295	1.669189	0.845050
H	-1.853591	0.204330	-3.520721
H	-2.339026	2.558709	-0.155055
O	-0.346468	-0.665816	-0.913506
H	0.580604	-0.862453	-1.196179
O	2.242026	1.891709	-1.824149
H	2.901137	2.433190	-2.269315
H	-0.256548	-0.039706	-0.156991
H	1.365182	2.313503	-2.019741
O	-1.696086	0.731598	-2.731527
H	-1.181632	0.156176	-2.111293
O	-1.539497	3.043166	0.176262
H	-1.870537	3.788009	0.687458
O	-0.139221	2.985908	-2.312367
H	-0.533783	3.174308	-1.442573
H	-0.661289	2.224239	-2.631501
O	-0.591061	-1.240209	2.904557
H	-0.489567	-0.398810	2.423901
H	0.283154	-1.664661	2.813812
O	-3.742663	-0.495797	0.994806
H	-3.338734	-0.091376	1.769776
H	-3.135728	-1.224160	0.778894
O	2.219233	-0.967367	-1.700480
H	2.711766	-1.048684	-0.853655
H	2.291257	-0.020571	-1.912205
O	0.765530	-3.973728	0.330841
H	-0.136668	-3.611714	0.413055
H	1.123053	-3.534584	-0.448163
O	-1.652515	-2.484814	0.649688
H	-1.216470	-1.889360	0.001891
H	-1.338918	-2.133582	1.511396
O	3.542624	-0.942767	0.713921
H	3.282871	-0.019789	0.879081
H	2.979564	-1.470494	1.313111
O	-0.126986	0.989960	1.252934
H	-0.655535	1.769315	0.974481
H	0.810439	1.271713	1.194597
O	-3.539795	1.584922	-0.833916
H	-3.619687	0.830488	-0.214299
H	-3.018203	1.237836	-1.582622
O	1.852090	-2.463587	2.297053
H	2.279253	-3.029815	2.947478
H	2.445798	1.837281	-0.126179
H	1.497033	-3.072294	1.606889
H	2.841654	2.473724	1.238635

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	H45	0.962101
O1	H43	0.986672
H2	O10	0.962105
H3	O12	0.991825
O4	H8	0.986111
O4	H5	0.988955
O6	H9	0.992483
O6	H7	0.962186
O10	H11	0.990184
O12	H13	0.962133
O14	H15	0.973507
O14	H16	0.977006
O17	H18	0.974312
O17	H19	0.976036
O20	H22	0.972369
O20	H21	0.962961
O23	H24	0.983013
O23	H25	0.972850
O26	H28	0.963077
O26	H27	0.975589
O29	H30	0.982009
O29	H31	0.981961
O32	H34	0.977016
O32	H33	0.972953
O35	H37	0.980588
O35	H36	0.981985
O38	H39	0.979530
O38	H40	0.976262
O41	H42	0.962359
O41	H44	0.986365

Solvation input


CPCM Dielectric	-0.10161670Eh
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	-1144.34622635	Eh
Nuclear Repulsion	1468.54558172	Eh
Electronic Energy	-2612.89180806	Eh
One Electron Energy	-4505.91358384	Eh
Two Electron Energy	1893.02177577	Eh
Potential Energy	-2281.42076806	Eh
Kinetic Energy	1137.07454171	Eh
Virial Ratio	2.00639508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89099	0.19842	2.08941
y	2.36060	0.27964	2.64024
z	0.17948	-0.08058	0.09890
μ [Debye]			8.56185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34622635	Eh
Dispersion correction	-0.02116295	Eh
Final Single Point Energy	-1144.21940811	Eh
CPCM Dielectric	-0.1016167	Eh
Nuclear Repulsion	1468.54558172	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF41_orca
O	2.492052	1.668065	0.843512
H	-1.848916	0.206650	-3.521971
H	-2.341038	2.561194	-0.162482
O	-0.347167	-0.666235	-0.913701
H	0.579774	-0.861907	-1.196459
O	2.242264	1.892323	-1.825723
H	2.901595	2.434477	-2.269960
H	-0.256603	-0.040436	-0.157049
H	1.365263	2.314822	-2.019459
O	-1.696490	0.732747	-2.731023
H	-1.183215	0.157418	-2.109901
O	-1.542552	3.041787	0.177588
H	-1.874756	3.785606	0.689576
O	-0.139349	2.988000	-2.311241
H	-0.534859	3.175399	-1.441652
H	-0.660482	2.225768	-2.630374
O	-0.590269	-1.239646	2.906539
H	-0.489860	-0.399159	2.424006
H	0.283678	-1.664103	2.815377
O	-3.742796	-0.496824	0.995452
H	-3.341806	-0.084843	1.767326
H	-3.132819	-1.224031	0.782812
O	2.220944	-0.967134	-1.701116
H	2.712652	-1.051209	-0.854100
H	2.292976	-0.019749	-1.910686
O	0.764538	-3.974933	0.331379
H	-0.137278	-3.612836	0.413824
H	1.120709	-3.535270	-0.448083
O	-1.654212	-2.487016	0.650841
H	-1.217129	-1.892517	0.001636
H	-1.336925	-2.134830	1.510943
O	3.544560	-0.943867	0.714394
H	3.284664	-0.020575	0.878771
H	2.981709	-1.471459	1.314021
O	-0.126730	0.990410	1.253238
H	-0.656097	1.768814	0.973805
H	0.810356	1.273501	1.193649
O	-3.543839	1.583678	-0.834741
H	-3.618041	0.829108	-0.215035
H	-3.021256	1.238932	-1.583904
O	1.853234	-2.463327	2.297587
H	2.280805	-3.031288	2.946627
H	2.446817	1.837803	-0.127438
H	1.495771	-3.071852	1.607929
H	2.844488	2.471680	1.238398

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	H45	0.962259
O1	H43	0.986712
H2	O10	0.962087
H3	O12	0.992067
O4	H8	0.986077
O4	H5	0.988665
O6	H9	0.992557
O6	H7	0.962286
O10	H11	0.990074
O12	H13	0.962163
O14	H15	0.973515
O14	H16	0.976946
O17	H18	0.974340
O17	H19	0.975837
O20	H22	0.972686
O20	H21	0.962450
O23	H24	0.982996
O23	H25	0.972958
O26	H28	0.963183
O26	H27	0.975286
O29	H30	0.982821
O29	H31	0.982080
O32	H34	0.977091
O32	H33	0.973157
O35	H37	0.980725
O35	H36	0.981950
O38	H39	0.979243
O38	H40	0.976313
O41	H42	0.962626
O41	H44	0.986768

Solvation input


CPCM Dielectric	-0.10190947Eh
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	-1144.34601927	Eh
Nuclear Repulsion	1468.11771516	Eh
Electronic Energy	-2612.46373444	Eh
One Electron Energy	-4505.03848210	Eh
Two Electron Energy	1892.57474767	Eh
Potential Energy	-2281.41170647	Eh
Kinetic Energy	1137.06568720	Eh
Virial Ratio	2.00640274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89928	0.19648	2.09576
y	2.37144	0.27935	2.65079
z	0.16995	-0.08162	0.08833
μ [Debye]			8.59214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34601927	Eh
Dispersion correction	-0.02115229	Eh
Final Single Point Energy	-1144.21928577	Eh
CPCM Dielectric	-0.10190947	Eh
Nuclear Repulsion	1468.11771516	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF41_orca
O	2.493822	1.666949	0.842121
H	-1.845397	0.208756	-3.522830
H	-2.343887	2.554296	-0.155285
O	-0.347846	-0.666735	-0.913623
H	0.579032	-0.862211	-1.195688
O	2.242647	1.893067	-1.827082
H	2.902079	2.435570	-2.270835
H	-0.256968	-0.041006	-0.157027
H	1.365499	2.315727	-2.019846
O	-1.695839	0.734276	-2.730962
H	-1.181887	0.159535	-2.110013
O	-1.545999	3.041662	0.176037
H	-1.878671	3.784269	0.689522
O	-0.139160	2.990361	-2.310463
H	-0.535295	3.177748	-1.441186
H	-0.660600	2.228308	-2.629402
O	-0.589748	-1.238994	2.907051
H	-0.488600	-0.398313	2.425062
H	0.284030	-1.663676	2.816864
O	-3.740918	-0.495682	0.994570
H	-3.343208	-0.080613	1.766120
H	-3.130975	-1.224087	0.785017
O	2.222638	-0.966788	-1.701096
H	2.715183	-1.051664	-0.854778
H	2.294023	-0.019250	-1.910460
O	0.763634	-3.976668	0.332497
H	-0.138191	-3.615120	0.415337
H	1.118132	-3.536480	-0.447531
O	-1.655453	-2.489157	0.651460
H	-1.219224	-1.893261	0.002454
H	-1.338251	-2.135534	1.511009
O	3.547069	-0.945038	0.715479
H	3.286648	-0.021578	0.878776
H	2.983787	-1.472561	1.314837
O	-0.126769	0.991825	1.252812
H	-0.655253	1.770478	0.972299
H	0.810572	1.274164	1.193050
O	-3.546761	1.584242	-0.838152
H	-3.625625	0.830347	-0.218349
H	-3.023532	1.236522	-1.585377
O	1.854190	-2.463314	2.298046
H	2.281879	-3.032517	2.946142
H	2.449155	1.837019	-0.128810
H	1.497159	-3.071669	1.607811
H	2.847252	2.469929	1.237554

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	H45	0.962319
O1	H43	0.986725
H2	O10	0.962078
H3	O12	0.991930
O4	H8	0.986019
O4	H5	0.988370
O6	H9	0.992566
O6	H7	0.962329
O10	H11	0.989976
O12	H13	0.962186
O14	H15	0.973488
O14	H16	0.976907
O17	H18	0.974315
O17	H19	0.975693
O20	H22	0.972891
O20	H21	0.962156
O23	H24	0.982883
O23	H25	0.973015
O26	H28	0.963264
O26	H27	0.975124
O29	H30	0.983156
O29	H31	0.982085
O32	H34	0.977137
O32	H33	0.973275
O35	H37	0.980762
O35	H36	0.981979
O38	H39	0.979149
O38	H40	0.976229
O41	H42	0.962776
O41	H44	0.986910

Solvation input


CPCM Dielectric	-0.10190745Eh
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	-1144.34607834	Eh
Nuclear Repulsion	1467.73344013	Eh
Electronic Energy	-2612.07951847	Eh
One Electron Energy	-4504.27510364	Eh
Two Electron Energy	1892.19558517	Eh
Potential Energy	-2281.41214876	Eh
Kinetic Energy	1137.06607042	Eh
Virial Ratio	2.00640245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89599	0.19428	2.09027
y	2.36650	0.27857	2.64506
z	0.18066	-0.08155	0.09911
μ [Debye]			8.57284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34607834	Eh
Dispersion correction	-0.02113968	Eh
Final Single Point Energy	-1144.21942968	Eh
CPCM Dielectric	-0.10190745	Eh
Nuclear Repulsion	1467.73344013	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF41_orca
O	2.494306	1.666627	0.842172
H	-1.846876	0.209404	-3.522157
H	-2.346157	2.557316	-0.159059
O	-0.347817	-0.667175	-0.913362
H	0.578908	-0.862919	-1.195753
O	2.242710	1.893421	-1.826903
H	2.902173	2.435255	-2.271258
H	-0.256861	-0.041200	-0.157038
H	1.365778	2.315912	-2.020535
O	-1.694760	0.735199	-2.730975
H	-1.181436	0.159528	-2.110334
O	-1.547626	3.039733	0.177488
H	-1.879438	3.783532	0.689724
O	-0.139104	2.991140	-2.309425
H	-0.534699	3.177723	-1.439742
H	-0.660732	2.229440	-2.629026
O	-0.589349	-1.239050	2.906733
H	-0.488209	-0.397987	2.425577
H	0.284618	-1.663440	2.816384
O	-3.740790	-0.494433	0.995431
H	-3.340212	-0.082932	1.767685
H	-3.133011	-1.223336	0.782386
O	2.222865	-0.966575	-1.700836
H	2.715364	-1.049906	-0.854483
H	2.293967	-0.019388	-1.911429
O	0.762945	-3.977263	0.333445
H	-0.138997	-3.615335	0.415625
H	1.118460	-3.537554	-0.446330
O	-1.656154	-2.487615	0.651747
H	-1.218354	-1.892638	0.003847
H	-1.339530	-2.135804	1.512085
O	3.547916	-0.945181	0.715540
H	3.287483	-0.021949	0.879323
H	2.984502	-1.472923	1.314501
O	-0.126407	0.991230	1.252363
H	-0.656401	1.769375	0.973221
H	0.810470	1.274622	1.192574
O	-3.547904	1.583783	-0.839168
H	-3.623750	0.829438	-0.219369
H	-3.025244	1.237734	-1.587554
O	1.854705	-2.463786	2.297476
H	2.281906	-3.031986	2.946523
H	2.449645	1.835877	-0.128856
H	1.497994	-3.072750	1.608083
H	2.847479	2.469969	1.236789

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	H45	0.962191
O1	H43	0.986679
H2	O10	0.962065
H3	O12	0.991787
O4	H8	0.985973
O4	H5	0.988372
O6	H9	0.992473
O6	H7	0.962251
O10	H11	0.989997
O12	H13	0.962144
O14	H15	0.973477
O14	H16	0.976948
O17	H18	0.974232
O17	H19	0.975750
O20	H22	0.972668
O20	H21	0.962378
O23	H24	0.982758
O23	H25	0.972917
O26	H28	0.963215
O26	H27	0.975318
O29	H30	0.982569
O29	H31	0.981938
O32	H34	0.977088
O32	H33	0.973143
O35	H37	0.980624
O35	H36	0.982000
O38	H39	0.979255
O38	H40	0.976220
O41	H42	0.962608
O41	H44	0.986581

Solvation input


CPCM Dielectric	-0.10177304Eh
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	-1144.34608364	Eh
Nuclear Repulsion	1467.73219551	Eh
Electronic Energy	-2612.07827915	Eh
One Electron Energy	-4504.28190708	Eh
Two Electron Energy	1892.20362793	Eh
Potential Energy	-2281.41652837	Eh
Kinetic Energy	1137.07044473	Eh
Virial Ratio	2.00639858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89593	0.19328	2.08920
y	2.36638	0.27849	2.64487
z	0.17309	-0.08163	0.09146
μ [Debye]			8.57021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34608364	Eh
Dispersion correction	-0.02113816	Eh
Final Single Point Energy	-1144.21945046	Eh
CPCM Dielectric	-0.10177304	Eh
Nuclear Repulsion	1467.73219551	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF41_orca
O	2.495553	1.665296	0.841160
H	-1.842969	0.211654	-3.523557
H	-2.348302	2.556797	-0.161051
O	-0.347993	-0.667761	-0.912911
H	0.578595	-0.863269	-1.195631
O	2.242925	1.894028	-1.827793
H	2.902500	2.436175	-2.271510
H	-0.257055	-0.041779	-0.156600
H	1.366484	2.318516	-2.018898
O	-1.694334	0.736216	-2.730848
H	-1.182102	0.160075	-2.109750
O	-1.550503	3.038895	0.177661
H	-1.883650	3.780895	0.691594
O	-0.139138	2.992494	-2.308425
H	-0.535629	3.179739	-1.439325
H	-0.659828	2.229976	-2.627666
O	-0.588141	-1.238005	2.908296
H	-0.488187	-0.398248	2.424709
H	0.285454	-1.662902	2.816584
O	-3.741468	-0.494862	0.994858
H	-3.342344	-0.078345	1.765508
H	-3.131050	-1.222351	0.785453
O	2.223470	-0.966270	-1.701440
H	2.715453	-1.051057	-0.855021
H	2.294550	-0.018777	-1.910164
O	0.762711	-3.978382	0.334137
H	-0.139497	-3.617279	0.417910
H	1.116740	-3.538217	-0.446008
O	-1.655969	-2.487357	0.653589
H	-1.219979	-1.893019	0.004276
H	-1.338254	-2.134784	1.513091
O	3.549488	-0.946374	0.715112
H	3.289358	-0.023053	0.878399
H	2.986022	-1.473477	1.314517
O	-0.126179	0.991718	1.251910
H	-0.655968	1.769705	0.971931
H	0.810867	1.274119	1.191996
O	-3.550592	1.582919	-0.841157
H	-3.625735	0.828382	-0.221444
H	-3.026644	1.237886	-1.589097
O	1.855942	-2.464477	2.297379
H	2.283528	-3.033163	2.945625
H	2.449597	1.835891	-0.129515
H	1.496966	-3.072943	1.608963
H	2.849697	2.467903	1.236286

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	H43	0.986623
O1	H45	0.962144
H2	O10	0.962105
H3	O12	0.991780
O4	H8	0.985966
O4	H5	0.988291
O6	H7	0.962210
O6	H9	0.992401
O10	H11	0.989991
O12	H13	0.962122
O14	H15	0.973448
O14	H16	0.976968
O17	H18	0.974186
O17	H19	0.975765
O20	H22	0.972472
O20	H21	0.962646
O23	H24	0.982681
O23	H25	0.972811
O26	H27	0.975394
O26	H28	0.963176
O29	H30	0.982310
O29	H31	0.981832
O32	H33	0.973063
O32	H34	0.977045
O35	H37	0.980508
O35	H36	0.982002
O38	H39	0.979294
O38	H40	0.976209
O41	H42	0.962526
O41	H44	0.986413

Solvation input


CPCM Dielectric	-0.10193474Eh
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	-1144.34598337	Eh
Nuclear Repulsion	1467.50677470	Eh
Electronic Energy	-2611.85275807	Eh
One Electron Energy	-4503.81876985	Eh
Two Electron Energy	1891.96601178	Eh
Potential Energy	-2281.41607172	Eh
Kinetic Energy	1137.07008835	Eh
Virial Ratio	2.00639881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89535	0.19230	2.08765
y	2.37130	0.27836	2.64966
z	0.17359	-0.08207	0.09152
μ [Debye]			8.57734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34598337	Eh
Dispersion correction	-0.02113252	Eh
Final Single Point Energy	-1144.21939628	Eh
CPCM Dielectric	-0.10193474	Eh
Nuclear Repulsion	1467.5067747	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF41_orca
O	2.496065	1.664806	0.840807
H	-1.841128	0.212653	-3.523962
H	-2.350006	2.554911	-0.160195
O	-0.348090	-0.667691	-0.912990
H	0.578511	-0.863126	-1.195338
O	2.243487	1.894769	-1.827906
H	2.902468	2.437621	-2.271731
H	-0.257274	-0.041937	-0.156441
H	1.366342	2.317127	-2.020508
O	-1.693853	0.737232	-2.731026
H	-1.180847	0.161813	-2.110001
O	-1.552616	3.038270	0.177792
H	-1.886391	3.780076	0.691632
O	-0.139057	2.993681	-2.307372
H	-0.535058	3.179784	-1.437868
H	-0.660477	2.232018	-2.627490
O	-0.587839	-1.237941	2.907912
H	-0.486296	-0.397308	2.426161
H	0.285845	-1.662859	2.817913
O	-3.741623	-0.493343	0.994623
H	-3.342424	-0.076779	1.764947
H	-3.132056	-1.221951	0.786057
O	2.223870	-0.966285	-1.701505
H	2.716866	-1.051377	-0.855717
H	2.294636	-0.018715	-1.910157
O	0.761214	-3.979131	0.335263
H	-0.140336	-3.616581	0.418069
H	1.116244	-3.540347	-0.445243
O	-1.657513	-2.487018	0.654351
H	-1.218291	-1.894953	0.004794
H	-1.338380	-2.135413	1.513758
O	3.550907	-0.946871	0.715214
H	3.289663	-0.023798	0.878435
H	2.987487	-1.474680	1.314085
O	-0.126152	0.992081	1.251679
H	-0.657138	1.769166	0.971477
H	0.810548	1.275459	1.191039
O	-3.552575	1.582661	-0.843014
H	-3.627984	0.828962	-0.222456
H	-3.027518	1.236889	-1.589833
O	1.856388	-2.464607	2.297798
H	2.284079	-3.033860	2.945610
H	2.451440	1.835231	-0.129954
H	1.498302	-3.072589	1.608330
H	2.850954	2.467074	1.236096

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	H43	0.986617
O1	H45	0.962202
H2	O10	0.962092
H3	O12	0.991817
O4	H8	0.985993
O4	H5	0.988182
O6	H7	0.962250
O6	H9	0.992404
O10	H11	0.989926
O12	H13	0.962140
O14	H15	0.973390
O14	H16	0.976977
O17	H18	0.974197
O17	H19	0.975694
O20	H22	0.972595
O20	H21	0.962437
O23	H24	0.982671
O23	H25	0.972848
O26	H27	0.975239
O26	H28	0.963207
O29	H30	0.982538
O29	H31	0.981862
O32	H33	0.973115
O32	H34	0.977073
O35	H37	0.980504
O35	H36	0.981998
O38	H39	0.979204
O38	H40	0.976208
O41	H42	0.962616
O41	H44	0.986526

Solvation input


CPCM Dielectric	-0.10190686Eh
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	-1144.34596242	Eh
Nuclear Repulsion	1467.33265745	Eh
Electronic Energy	-2611.67861987	Eh
One Electron Energy	-4503.47416808	Eh
Two Electron Energy	1891.79554821	Eh
Potential Energy	-2281.41496155	Eh
Kinetic Energy	1137.06899913	Eh
Virial Ratio	2.00639976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90324	0.19258	2.09582
y	2.36498	0.27772	2.64269
z	0.17334	-0.08209	0.09126
μ [Debye]			8.57630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34596242	Eh
Dispersion correction	-0.02112667	Eh
Final Single Point Energy	-1144.21941008	Eh
CPCM Dielectric	-0.10190686	Eh
Nuclear Repulsion	1467.33265745	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF41_orca
O	2.496065	1.664806	0.840807
H	-1.841128	0.212653	-3.523962
H	-2.350006	2.554911	-0.160195
O	-0.348090	-0.667691	-0.912990
H	0.578511	-0.863126	-1.195338
O	2.243487	1.894769	-1.827906
H	2.902468	2.437621	-2.271731
H	-0.257274	-0.041937	-0.156441
H	1.366342	2.317127	-2.020508
O	-1.693853	0.737232	-2.731026
H	-1.180847	0.161813	-2.110001
O	-1.552616	3.038270	0.177792
H	-1.886391	3.780076	0.691632
O	-0.139057	2.993681	-2.307372
H	-0.535058	3.179784	-1.437868
H	-0.660477	2.232018	-2.627490
O	-0.587839	-1.237941	2.907912
H	-0.486296	-0.397308	2.426161
H	0.285845	-1.662859	2.817913
O	-3.741623	-0.493343	0.994623
H	-3.342424	-0.076779	1.764947
H	-3.132056	-1.221951	0.786057
O	2.223870	-0.966285	-1.701505
H	2.716866	-1.051377	-0.855717
H	2.294636	-0.018715	-1.910157
O	0.761214	-3.979131	0.335263
H	-0.140336	-3.616581	0.418069
H	1.116244	-3.540347	-0.445243
O	-1.657513	-2.487018	0.654351
H	-1.218291	-1.894953	0.004794
H	-1.338380	-2.135413	1.513758
O	3.550907	-0.946871	0.715214
H	3.289663	-0.023798	0.878435
H	2.987487	-1.474680	1.314085
O	-0.126152	0.992081	1.251679
H	-0.657138	1.769166	0.971477
H	0.810548	1.275459	1.191039
O	-3.552575	1.582661	-0.843014
H	-3.627984	0.828962	-0.222456
H	-3.027518	1.236889	-1.589833
O	1.856388	-2.464607	2.297798
H	2.284079	-3.033860	2.945610
H	2.451440	1.835231	-0.129954
H	1.498302	-3.072589	1.608330
H	2.850954	2.467074	1.236096

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	H43	0.986617
O1	H45	0.962202
H2	O10	0.962092
H3	O12	0.991817
O4	H8	0.985993
O4	H5	0.988182
O6	H7	0.962250
O6	H9	0.992404
O10	H11	0.989926
O12	H13	0.962140
O14	H15	0.973390
O14	H16	0.976977
O17	H18	0.974197
O17	H19	0.975694
O20	H22	0.972595
O20	H21	0.962437
O23	H24	0.982671
O23	H25	0.972848
O26	H27	0.975239
O26	H28	0.963207
O29	H30	0.982538
O29	H31	0.981862
O32	H33	0.973115
O32	H34	0.977073
O35	H37	0.980504
O35	H36	0.981998
O38	H39	0.979204
O38	H40	0.976208
O41	H42	0.962616
O41	H44	0.986526

Solvation input


CPCM Dielectric	-0.10190745Eh
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	-1144.34596372	Eh
Nuclear Repulsion	1467.33265745	Eh
Electronic Energy	-2611.67862117	Eh
One Electron Energy	-4503.47429648	Eh
Two Electron Energy	1891.79567531	Eh
Potential Energy	-2281.41518840	Eh
Kinetic Energy	1137.06922468	Eh
Virial Ratio	2.00639956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90324	0.19213	2.09537
y	2.36498	0.27776	2.64274
z	0.17334	-0.08201	0.09133
μ [Debye]			8.57569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34596372	Eh
Dispersion correction	-0.02112667	Eh
Final Single Point Energy	-1144.21941138	Eh
CPCM Dielectric	-0.10190745	Eh
Nuclear Repulsion	1467.33265745	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496803
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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