/15H2O/15-agua/water CONF120

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF120_orca
O	-0.564899	-1.504549	0.602283
H	-0.452305	3.135424	-0.342040
H	2.108715	0.821086	1.996586
O	3.661390	0.353774	-0.930266
H	4.383103	0.784831	-1.397941
O	1.488270	1.977742	-0.738102
H	1.413633	1.846794	0.232129
H	2.910500	0.993508	-0.936598
H	0.845340	1.328937	-1.101731
O	-1.364615	3.374328	-0.135833
H	-1.478935	3.119528	0.808172
O	1.273488	1.341951	1.946248
H	0.588261	0.679509	1.809568
O	-2.577928	-2.582477	-0.896994
H	-2.342602	-2.292145	-1.784698
H	-1.804622	-2.327664	-0.353691
O	-2.316049	-0.008737	2.165173
H	-2.975751	-0.106772	1.428887
H	-2.723920	-0.420572	2.934214
O	-2.616169	1.490804	-1.557195
H	-2.951187	1.877858	-2.372335
H	-2.217905	2.237763	-1.041403
O	-3.942765	-0.329822	0.065915
H	-3.585053	0.358389	-0.527201
H	-3.564286	-1.160953	-0.285793
O	2.782509	-2.265677	-1.361555
H	3.111904	-1.347615	-1.331755
H	1.997081	-2.240232	-1.945805
O	-0.287460	0.067516	-1.582925
H	-0.367272	-0.445298	-0.744835
H	-1.152683	0.519736	-1.688325
O	1.927650	-2.379154	1.158400
H	2.029734	-3.273145	1.501105
H	2.245453	-2.413423	0.216756
O	-1.638035	2.624648	2.479914
H	-0.707526	2.566617	2.726568
H	-1.921970	1.687821	2.401616
O	0.534764	-2.115271	-3.001050
H	0.172972	-1.303224	-2.589141
H	0.887365	-1.827342	-3.848174
O	3.528973	-0.180151	1.842830
H	3.744835	0.054949	0.921982
H	-1.025264	-1.038589	1.325446
H	3.045557	-1.021964	1.747194
H	0.297943	-1.838428	0.934971

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	0.975715
O1	H45	0.983185
H2	O10	0.965353
H3	O12	0.985616
O4	H8	0.986476
O4	H5	0.961977
O6	H7	0.981869
O6	H9	0.983124
O10	H11	0.984448
O12	H13	0.962833
O14	H15	0.963166
O14	H16	0.978831
O17	H18	0.993446
O17	H19	0.963011
O20	H22	0.991264
O20	H21	0.962549
O23	H24	0.976411
O23	H25	0.978634
O26	H27	0.975821
O26	H28	0.979231
O29	H30	0.985770
O29	H31	0.981949
O32	H33	0.962854
O32	H34	0.994418
O35	H37	0.982036
O35	H36	0.964392
O38	H40	0.961691
O38	H39	0.979787
O41	H42	0.974592
O41	H44	0.975442

Solvation input


CPCM Dielectric	-0.10684500Eh
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	-1144.34256590	Eh
Nuclear Repulsion	1461.10266639	Eh
Electronic Energy	-2605.44523229	Eh
One Electron Energy	-4490.22418941	Eh
Two Electron Energy	1884.77895712	Eh
Potential Energy	-2281.40631915	Eh
Kinetic Energy	1137.06375326	Eh
Virial Ratio	2.00640141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61001	-0.18278	0.42723
y	-0.64464	-0.13111	-0.77574
z	-1.18191	0.05454	-1.12738
μ [Debye]			3.64399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3425659	Eh
Dispersion correction	-0.02096738	Eh
Final Single Point Energy	-1144.21895597	Eh
CPCM Dielectric	-0.106845	Eh
Nuclear Repulsion	1461.10266639	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF120_orca
O	-0.565325	-1.508595	0.601778
H	-0.447581	3.129445	-0.342041
H	2.110416	0.822109	1.997434
O	3.661538	0.355494	-0.931051
H	4.383565	0.786589	-1.398162
O	1.483721	1.979279	-0.737549
H	1.412579	1.849848	0.232800
H	2.911836	0.996097	-0.936243
H	0.842607	1.327950	-1.099138
O	-1.358901	3.374226	-0.138542
H	-1.476227	3.119733	0.805054
O	1.275984	1.343815	1.946702
H	0.590595	0.680581	1.816164
O	-2.581591	-2.585178	-0.899160
H	-2.342285	-2.290329	-1.783687
H	-1.809660	-2.334786	-0.352083
O	-2.315182	-0.008572	2.162927
H	-2.977059	-0.107353	1.428882
H	-2.719488	-0.420873	2.933244
O	-2.617519	1.491774	-1.554200
H	-2.952224	1.877437	-2.369961
H	-2.215627	2.238251	-1.040498
O	-3.944816	-0.330314	0.066082
H	-3.585107	0.357449	-0.526614
H	-3.566523	-1.161214	-0.285990
O	2.783173	-2.266216	-1.361178
H	3.112791	-1.348187	-1.331828
H	1.998986	-2.239303	-1.947442
O	-0.285269	0.065802	-1.583623
H	-0.368491	-0.445482	-0.745339
H	-1.149083	0.520091	-1.690384
O	1.928086	-2.378645	1.158858
H	2.029074	-3.272406	1.501941
H	2.239554	-2.413724	0.215137
O	-1.640591	2.624971	2.474377
H	-0.713977	2.571186	2.731620
H	-1.919712	1.687160	2.398777
O	0.535675	-2.115281	-3.000832
H	0.169417	-1.305772	-2.586871
H	0.886107	-1.821484	-3.846917
O	3.530588	-0.180975	1.842889
H	3.744812	0.054132	0.921544
H	-1.023679	-1.036400	1.322217
H	3.046291	-1.022287	1.747643
H	0.298759	-1.839746	0.933842

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	0.975750
O1	H45	0.983142
H2	O10	0.965315
H3	O12	0.985407
O4	H8	0.986130
O4	H5	0.961956
O6	H7	0.981525
O6	H9	0.982855
O10	H11	0.984330
O12	H13	0.962641
O14	H15	0.962596
O14	H16	0.978707
O17	H18	0.993308
O17	H19	0.962727
O20	H22	0.991279
O20	H21	0.962408
O23	H24	0.976574
O23	H25	0.978496
O26	H27	0.975852
O26	H28	0.979479
O29	H30	0.985422
O29	H31	0.981810
O32	H33	0.962659
O32	H34	0.994410
O35	H37	0.981383
O35	H36	0.963162
O38	H40	0.961758
O38	H39	0.980211
O41	H42	0.974702
O41	H44	0.975408

Solvation input


CPCM Dielectric	-0.10701400Eh
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	-1144.34256542	Eh
Nuclear Repulsion	1460.96291696	Eh
Electronic Energy	-2605.30548239	Eh
One Electron Energy	-4489.93401926	Eh
Two Electron Energy	1884.62853687	Eh
Potential Energy	-2281.41527253	Eh
Kinetic Energy	1137.07270710	Eh
Virial Ratio	2.00639349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60889	-0.17989	0.42900
y	-0.63631	-0.13300	-0.76931
z	-1.15853	0.05504	-1.10349
μ [Debye]			3.58885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34256542	Eh
Dispersion correction	-0.02096247	Eh
Final Single Point Energy	-1144.21901308	Eh
CPCM Dielectric	-0.107014	Eh
Nuclear Repulsion	1460.96291696	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF120_orca
O	-0.566312	-1.514177	0.599288
H	-0.437283	3.122650	-0.344646
H	2.114996	0.825678	2.000008
O	3.662067	0.359670	-0.931196
H	4.383523	0.791795	-1.398266
O	1.474909	1.984003	-0.732484
H	1.407831	1.852744	0.237464
H	2.911727	0.998163	-0.938884
H	0.838754	1.328648	-1.095104
O	-1.348071	3.372238	-0.143319
H	-1.466418	3.119633	0.800672
O	1.280835	1.347597	1.953800
H	0.596528	0.683230	1.824825
O	-2.589241	-2.591215	-0.901587
H	-2.348300	-2.292624	-1.783864
H	-1.816829	-2.344775	-0.354449
O	-2.311163	-0.007530	2.158856
H	-2.975539	-0.107274	1.427420
H	-2.711035	-0.420206	2.930905
O	-2.620249	1.493278	-1.548392
H	-2.954531	1.877912	-2.364566
H	-2.212948	2.238258	-1.036580
O	-3.948424	-0.330822	0.067320
H	-3.586756	0.355924	-0.525898
H	-3.572169	-1.161705	-0.286230
O	2.782664	-2.266941	-1.362389
H	3.110982	-1.348444	-1.334039
H	1.996364	-2.238064	-1.946384
O	-0.281800	0.064924	-1.584487
H	-0.364093	-0.447388	-0.747288
H	-1.147075	0.515420	-1.689639
O	1.925904	-2.378593	1.157837
H	2.025803	-3.270752	1.504764
H	2.247753	-2.413223	0.217678
O	-1.646609	2.628126	2.467848
H	-0.723557	2.576159	2.733129
H	-1.922023	1.690169	2.388565
O	0.533460	-2.113997	-3.000005
H	0.171575	-1.302256	-2.585232
H	0.884429	-1.817219	-3.844974
O	3.533034	-0.183561	1.843095
H	3.746513	0.052552	0.921743
H	-1.024562	-1.039809	1.318177
H	3.047119	-1.023807	1.746578
H	0.298448	-1.844110	0.930504

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	0.975612
O1	H45	0.983041
H2	O10	0.965589
H3	O12	0.985068
O4	H8	0.985263
O4	H5	0.961969
O6	H7	0.981085
O6	H9	0.982688
O10	H11	0.984345
O12	H13	0.962442
O14	H15	0.962092
O14	H16	0.978117
O17	H18	0.993148
O17	H19	0.962423
O20	H22	0.991383
O20	H21	0.962199
O23	H24	0.976899
O23	H25	0.978229
O26	H27	0.975824
O26	H28	0.979873
O29	H30	0.984956
O29	H31	0.981175
O32	H33	0.962437
O32	H34	0.994326
O35	H37	0.980766
O35	H36	0.961821
O38	H40	0.961888
O38	H39	0.980776
O41	H42	0.974788
O41	H44	0.975419

Solvation input


CPCM Dielectric	-0.10723673Eh
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	-1144.34250374	Eh
Nuclear Repulsion	1460.64580746	Eh
Electronic Energy	-2604.98831120	Eh
One Electron Energy	-4489.27801901	Eh
Two Electron Energy	1884.28970781	Eh
Potential Energy	-2281.42285419	Eh
Kinetic Energy	1137.08035044	Eh
Virial Ratio	2.00638667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63028	-0.17116	0.45912
y	-0.63985	-0.13841	-0.77826
z	-1.15031	0.05630	-1.09401
μ [Debye]			3.60661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34250374	Eh
Dispersion correction	-0.02095288	Eh
Final Single Point Energy	-1144.21904756	Eh
CPCM Dielectric	-0.10723673	Eh
Nuclear Repulsion	1460.64580746	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF120_orca
O	-0.566455	-1.517150	0.598865
H	-0.432049	3.120589	-0.346553
H	2.116554	0.825837	2.003288
O	3.661738	0.361691	-0.932321
H	4.383386	0.794446	-1.398563
O	1.470908	1.986217	-0.729704
H	1.406888	1.852948	0.240217
H	2.912802	1.001131	-0.937171
H	0.836633	1.328912	-1.092405
O	-1.342995	3.371496	-0.146261
H	-1.463205	3.118708	0.797561
O	1.282874	1.348504	1.957623
H	0.598015	0.684430	1.829174
O	-2.592651	-2.593728	-0.902574
H	-2.351687	-2.294998	-1.785064
H	-1.820089	-2.347334	-0.356010
O	-2.308880	-0.007264	2.156860
H	-2.973916	-0.107477	1.426141
H	-2.707864	-0.419610	2.929647
O	-2.620508	1.493070	-1.546121
H	-2.956085	1.877204	-2.362005
H	-2.210930	2.238129	-1.036031
O	-3.950064	-0.330700	0.067807
H	-3.587603	0.356038	-0.525047
H	-3.574586	-1.161792	-0.285853
O	2.782536	-2.266969	-1.362159
H	3.111044	-1.348702	-1.334519
H	1.997587	-2.238299	-1.948001
O	-0.280886	0.063274	-1.583651
H	-0.364526	-0.449601	-0.746814
H	-1.145831	0.513709	-1.689611
O	1.927003	-2.377931	1.158314
H	2.026265	-3.270455	1.504595
H	2.241298	-2.413440	0.215739
O	-1.649287	2.630192	2.464455
H	-0.726429	2.580174	2.732503
H	-1.923527	1.691517	2.386616
O	0.534404	-2.113220	-3.000147
H	0.170840	-1.302579	-2.584327
H	0.883974	-1.814161	-3.844941
O	3.535024	-0.183702	1.842410
H	3.747578	0.052386	0.920954
H	-1.024552	-1.041673	1.317024
H	3.048622	-1.023726	1.746385
H	0.298854	-1.845821	0.930256

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	0.975543
O1	H45	0.983160
H2	O10	0.965864
H3	O12	0.985032
O4	H8	0.984790
O4	H5	0.961995
O6	H7	0.981125
O6	H9	0.982806
O10	H11	0.984455
O12	H13	0.962562
O14	H15	0.962337
O14	H16	0.977903
O17	H18	0.993109
O17	H19	0.962506
O20	H22	0.991493
O20	H21	0.962205
O23	H24	0.976966
O23	H25	0.978148
O26	H27	0.975651
O26	H28	0.979887
O29	H30	0.985055
O29	H31	0.980943
O32	H33	0.962477
O32	H34	0.994228
O35	H37	0.981008
O35	H36	0.962299
O38	H40	0.961932
O38	H39	0.980930
O41	H42	0.974678
O41	H44	0.975422

Solvation input


CPCM Dielectric	-0.10732936Eh
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	-1144.34242788	Eh
Nuclear Repulsion	1460.49547468	Eh
Electronic Energy	-2604.83790256	Eh
One Electron Energy	-4488.97644451	Eh
Two Electron Energy	1884.13854195	Eh
Potential Energy	-2281.41786677	Eh
Kinetic Energy	1137.07543889	Eh
Virial Ratio	2.00639095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62588	-0.16887	0.45701
y	-0.64180	-0.14068	-0.78248
z	-1.14833	0.05694	-1.09139
μ [Debye]			3.60566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34242788	Eh
Dispersion correction	-0.02094784	Eh
Final Single Point Energy	-1144.21898976	Eh
CPCM Dielectric	-0.10732936	Eh
Nuclear Repulsion	1460.49547468	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF120_orca
O	-0.568048	-1.521220	0.597646
H	-0.427342	3.117488	-0.350091
H	2.118352	0.826541	2.006787
O	3.662292	0.364221	-0.932072
H	4.382822	0.797954	-1.399165
O	1.468047	1.987088	-0.726168
H	1.405520	1.853935	0.244047
H	2.912363	1.001842	-0.937503
H	0.833538	1.329171	-1.087714
O	-1.337905	3.371356	-0.150383
H	-1.460991	3.120060	0.793591
O	1.283676	1.347781	1.961267
H	0.598789	0.682628	1.836626
O	-2.597053	-2.595307	-0.905266
H	-2.353378	-2.294751	-1.786946
H	-1.825977	-2.350852	-0.355640
O	-2.306282	-0.006999	2.154542
H	-2.972832	-0.108357	1.425392
H	-2.703701	-0.419114	2.928543
O	-2.620402	1.491974	-1.544121
H	-2.956270	1.875874	-2.360097
H	-2.208471	2.237457	-1.036189
O	-3.951602	-0.330146	0.068435
H	-3.588672	0.356907	-0.523712
H	-3.577122	-1.161818	-0.284748
O	2.782609	-2.266436	-1.363703
H	3.110722	-1.348323	-1.335904
H	1.995941	-2.238460	-1.947042
O	-0.281445	0.060492	-1.581127
H	-0.367086	-0.453554	-0.744700
H	-1.145557	0.512141	-1.688655
O	1.926883	-2.377859	1.156988
H	2.026516	-3.270162	1.504140
H	2.244060	-2.414048	0.215477
O	-1.650892	2.632703	2.459823
H	-0.728261	2.585527	2.733198
H	-1.923979	1.692864	2.385147
O	0.535165	-2.112079	-3.001676
H	0.170020	-1.302825	-2.584544
H	0.885827	-1.811973	-3.845615
O	3.536768	-0.183819	1.842144
H	3.748940	0.054137	0.921274
H	-1.022651	-1.040795	1.314880
H	3.048919	-1.022877	1.745036
H	0.298357	-1.848098	0.928390

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	0.975652
O1	H45	0.983310
H2	O10	0.966156
H3	O12	0.985113
O4	H8	0.984370
O4	H5	0.962010
O6	H7	0.981303
O6	H9	0.982940
O10	H11	0.984574
O12	H13	0.962826
O14	H15	0.962845
O14	H16	0.977960
O17	H18	0.993087
O17	H19	0.962735
O20	H22	0.991679
O20	H21	0.962291
O23	H24	0.976933
O23	H25	0.978086
O26	H27	0.975378
O26	H28	0.979752
O29	H30	0.985489
O29	H31	0.980938
O32	H33	0.962624
O32	H34	0.994160
O35	H37	0.981555
O35	H36	0.963435
O38	H40	0.961905
O38	H39	0.980929
O41	H42	0.974496
O41	H44	0.975420

Solvation input


CPCM Dielectric	-0.10731472Eh
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	-1144.34242983	Eh
Nuclear Repulsion	1460.38392107	Eh
Electronic Energy	-2604.72635090	Eh
One Electron Energy	-4488.76626274	Eh
Two Electron Energy	1884.03991184	Eh
Potential Energy	-2281.41073597	Eh
Kinetic Energy	1137.06830615	Eh
Virial Ratio	2.00639726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62825	-0.16609	0.46216
y	-0.63674	-0.14256	-0.77930
z	-1.13068	0.05943	-1.07125
μ [Debye]			3.56621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34242983	Eh
Dispersion correction	-0.02094383	Eh
Final Single Point Energy	-1144.21899172	Eh
CPCM Dielectric	-0.10731472	Eh
Nuclear Repulsion	1460.38392107	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF120_orca
O	-0.568048	-1.521220	0.597646
H	-0.427342	3.117488	-0.350091
H	2.118352	0.826541	2.006787
O	3.662292	0.364221	-0.932072
H	4.382822	0.797954	-1.399165
O	1.468047	1.987088	-0.726168
H	1.405520	1.853935	0.244047
H	2.912363	1.001842	-0.937503
H	0.833538	1.329171	-1.087714
O	-1.337905	3.371356	-0.150383
H	-1.460991	3.120060	0.793591
O	1.283676	1.347781	1.961267
H	0.598789	0.682628	1.836626
O	-2.597053	-2.595307	-0.905266
H	-2.353378	-2.294751	-1.786946
H	-1.825977	-2.350852	-0.355640
O	-2.306282	-0.006999	2.154542
H	-2.972832	-0.108357	1.425392
H	-2.703701	-0.419114	2.928543
O	-2.620402	1.491974	-1.544121
H	-2.956270	1.875874	-2.360097
H	-2.208471	2.237457	-1.036189
O	-3.951602	-0.330146	0.068435
H	-3.588672	0.356907	-0.523712
H	-3.577122	-1.161818	-0.284748
O	2.782609	-2.266436	-1.363703
H	3.110722	-1.348323	-1.335904
H	1.995941	-2.238460	-1.947042
O	-0.281445	0.060492	-1.581127
H	-0.367086	-0.453554	-0.744700
H	-1.145557	0.512141	-1.688655
O	1.926883	-2.377859	1.156988
H	2.026516	-3.270162	1.504140
H	2.244060	-2.414048	0.215477
O	-1.650892	2.632703	2.459823
H	-0.728261	2.585527	2.733198
H	-1.923979	1.692864	2.385147
O	0.535165	-2.112079	-3.001676
H	0.170020	-1.302825	-2.584544
H	0.885827	-1.811973	-3.845615
O	3.536768	-0.183819	1.842144
H	3.748940	0.054137	0.921274
H	-1.022651	-1.040795	1.314880
H	3.048919	-1.022877	1.745036
H	0.298357	-1.848098	0.928390

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	0.975652
O1	H45	0.983310
H2	O10	0.966156
H3	O12	0.985113
O4	H8	0.984370
O4	H5	0.962010
O6	H7	0.981303
O6	H9	0.982940
O10	H11	0.984574
O12	H13	0.962826
O14	H15	0.962845
O14	H16	0.977960
O17	H18	0.993087
O17	H19	0.962735
O20	H22	0.991679
O20	H21	0.962291
O23	H24	0.976933
O23	H25	0.978086
O26	H27	0.975378
O26	H28	0.979752
O29	H30	0.985489
O29	H31	0.980938
O32	H33	0.962624
O32	H34	0.994160
O35	H37	0.981555
O35	H36	0.963435
O38	H40	0.961905
O38	H39	0.980929
O41	H42	0.974496
O41	H44	0.975420

Solvation input


CPCM Dielectric	-0.10731638Eh
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	-1144.34255044	Eh
Nuclear Repulsion	1460.38392107	Eh
Electronic Energy	-2604.72647151	Eh
One Electron Energy	-4488.76723206	Eh
Two Electron Energy	1884.04076055	Eh
Potential Energy	-2281.41219971	Eh
Kinetic Energy	1137.06964927	Eh
Virial Ratio	2.00639618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62825	-0.16544	0.46281
y	-0.63674	-0.14324	-0.77999
z	-1.13068	0.05966	-1.07102
μ [Debye]			3.56727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34255044	Eh
Dispersion correction	-0.02094383	Eh
Final Single Point Energy	-1144.21911233	Eh
CPCM Dielectric	-0.10731638	Eh
Nuclear Repulsion	1460.38392107	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF120_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496725
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 )

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