/15H2O/15-agua/water CONF96

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF96_orca
O	-0.153585	0.195119	1.646690
H	-3.020564	1.657188	-1.472009
H	-0.539351	4.419224	-0.636255
O	1.685021	1.991644	-1.262480
H	1.902764	1.553095	-0.423498
O	3.066430	0.111354	-2.886967
H	2.378064	-0.403141	-3.319717
H	0.912269	2.562728	-1.076290
H	2.585659	0.838646	-2.457651
O	-2.514613	2.026638	-2.221831
H	-1.919471	2.673628	-1.803464
O	-0.592967	3.462085	-0.720170
H	-0.986578	3.134777	0.130106
O	1.361863	-3.040761	-0.220342
H	0.562024	-2.478980	-0.376098
H	1.204280	-3.870370	-0.681795
O	-3.772085	1.077654	0.075137
H	-3.637349	0.111052	0.221019
H	-4.710641	1.239345	0.211804
O	2.475308	0.486910	1.062821
H	3.163770	0.877072	1.610564
H	2.912658	-0.220799	0.521191
O	-1.721554	2.421263	1.464100
H	-2.511801	2.021744	1.055903
H	-1.127729	1.656946	1.616569
O	3.529871	-1.355482	-0.549362
H	2.812155	-2.018084	-0.523557
H	3.406031	-0.884652	-1.398245
O	-0.725290	-1.395111	-0.477640
H	-0.503333	-0.784179	0.264858
H	-0.654340	-0.834174	-1.291262
O	1.716498	-2.913616	2.495387
H	2.238794	-2.105450	2.532542
H	1.575986	-3.054896	1.535247
O	-3.274495	-1.546827	0.445984
H	-2.379105	-1.573180	0.039416
H	-3.101579	-1.622151	1.390606
O	-0.457119	0.244079	-2.573224
H	-1.230363	0.847086	-2.492996
H	0.282633	0.756944	-2.214723
O	-0.658848	-1.855246	3.322591
H	-0.526614	-1.583150	4.236830
H	0.819571	0.278506	1.562767
H	0.174362	-2.316817	3.074338
H	-0.334815	-0.485683	2.335900

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	0.985569
O1	H43	0.980321
H2	O10	0.977094
H3	O12	0.962305
O4	H5	0.971405
O4	H8	0.978749
O6	H9	0.971806
O6	H7	0.962198
O10	H11	0.973561
O12	H13	0.992486
O14	H15	0.989748
O14	H16	0.962301
O17	H19	0.962138
O17	H18	0.986790
O20	H22	0.992719
O20	H21	0.962408
O23	H25	0.979824
O23	H24	0.975054
O26	H27	0.977151
O26	H28	0.978580
O29	H31	0.990790
O29	H30	0.986816
O32	H34	0.980598
O32	H33	0.962967
O35	H37	0.963268
O35	H36	0.983725
O38	H39	0.983850
O38	H40	0.968910
O41	H42	0.962993
O41	H44	0.984335

Solvation input


CPCM Dielectric	-0.10350149Eh
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	-1144.33946509	Eh
Nuclear Repulsion	1451.60350247	Eh
Electronic Energy	-2595.94296756	Eh
One Electron Energy	-4472.29506370	Eh
Two Electron Energy	1876.35209614	Eh
Potential Energy	-2281.42886689	Eh
Kinetic Energy	1137.08940180	Eh
Virial Ratio	2.00637598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15106	0.01886	-0.13220
y	0.47683	-0.30459	0.17224
z	2.47271	0.27016	2.74286
μ [Debye]			6.99362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33946509	Eh
Dispersion correction	-0.02051781	Eh
Final Single Point Energy	-1144.21714093	Eh
CPCM Dielectric	-0.10350149	Eh
Nuclear Repulsion	1451.60350247	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF96_orca
O	-0.155517	0.194158	1.646660
H	-3.018464	1.657976	-1.476726
H	-0.538673	4.417462	-0.634454
O	1.685947	1.991493	-1.261130
H	1.905805	1.555586	-0.420481
O	3.065533	0.112329	-2.884717
H	2.375786	-0.400648	-3.317264
H	0.912297	2.560844	-1.073301
H	2.584488	0.839504	-2.454860
O	-2.513411	2.027949	-2.226697
H	-1.916828	2.672594	-1.806619
O	-0.592495	3.460596	-0.720033
H	-0.985937	3.131918	0.129576
O	1.359617	-3.041702	-0.220474
H	0.561513	-2.478066	-0.379122
H	1.202323	-3.871370	-0.681867
O	-3.771075	1.077596	0.071731
H	-3.638276	0.110450	0.219987
H	-4.708937	1.241312	0.209888
O	2.472713	0.489032	1.060740
H	3.161095	0.876578	1.609708
H	2.909542	-0.219032	0.519255
O	-1.723302	2.418559	1.462818
H	-2.512305	2.018378	1.052527
H	-1.129800	1.653687	1.615302
O	3.527967	-1.356123	-0.548255
H	2.810044	-2.018400	-0.523436
H	3.405309	-0.884736	-1.396980
O	-0.725362	-1.395321	-0.476794
H	-0.502899	-0.784217	0.265541
H	-0.655241	-0.834203	-1.290336
O	1.718334	-2.913639	2.494059
H	2.238737	-2.104233	2.530583
H	1.573449	-3.052822	1.534546
O	-3.273677	-1.545014	0.451377
H	-2.380165	-1.570669	0.041013
H	-3.095486	-1.616854	1.395038
O	-0.458252	0.244010	-2.571929
H	-1.230269	0.849158	-2.495424
H	0.281235	0.757341	-2.213294
O	-0.654753	-1.857846	3.324260
H	-0.521537	-1.583843	4.237031
H	0.817590	0.277716	1.563403
H	0.178945	-2.318284	3.075998
H	-0.333779	-0.487224	2.335945

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	0.985481
O1	H43	0.980230
H2	O10	0.976942
H3	O12	0.962192
O4	H5	0.972133
O4	H8	0.978762
O6	H9	0.972093
O6	H7	0.962285
O10	H11	0.973624
O12	H13	0.992301
O14	H15	0.989861
O14	H16	0.962275
O17	H19	0.962016
O17	H18	0.987414
O20	H22	0.992663
O20	H21	0.961991
O23	H25	0.980064
O23	H24	0.975197
O26	H27	0.977057
O26	H28	0.978563
O29	H31	0.990768
O29	H30	0.986914
O32	H34	0.980321
O32	H33	0.962960
O35	H37	0.963021
O35	H36	0.983575
O38	H39	0.983904
O38	H40	0.969004
O41	H42	0.962276
O41	H44	0.984220

Solvation input


CPCM Dielectric	-0.10365197Eh
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	-1144.33953555	Eh
Nuclear Repulsion	1451.89919664	Eh
Electronic Energy	-2596.23873219	Eh
One Electron Energy	-4472.86146813	Eh
Two Electron Energy	1876.62273593	Eh
Potential Energy	-2281.43269425	Eh
Kinetic Energy	1137.09315869	Eh
Virial Ratio	2.00637272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14564	0.01835	-0.12729
y	0.48589	-0.30426	0.18163
z	2.47040	0.27038	2.74078
μ [Debye]			6.98927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33953555	Eh
Dispersion correction	-0.02053028	Eh
Final Single Point Energy	-1144.21712086	Eh
CPCM Dielectric	-0.10365197	Eh
Nuclear Repulsion	1451.89919664	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF96_orca
O	-0.161397	0.191071	1.646902
H	-3.013136	1.664080	-1.493596
H	-0.536324	4.410475	-0.632293
O	1.695516	1.995747	-1.253268
H	1.902375	1.551346	-0.411618
O	3.061599	0.118182	-2.877187
H	2.368759	-0.392794	-3.307786
H	0.917224	2.559466	-1.066662
H	2.578375	0.843548	-2.444899
O	-2.505701	2.031046	-2.242895
H	-1.911996	2.675885	-1.818620
O	-0.589830	3.453943	-0.719533
H	-0.987196	3.124267	0.127293
O	1.352611	-3.043801	-0.224187
H	0.551110	-2.482587	-0.376341
H	1.196487	-3.874386	-0.684186
O	-3.767432	1.080936	0.060910
H	-3.635129	0.113443	0.217081
H	-4.704757	1.245167	0.200376
O	2.464311	0.493856	1.055031
H	3.153047	0.881180	1.602291
H	2.901089	-0.215465	0.515370
O	-1.728331	2.409509	1.458053
H	-2.515808	2.007525	1.045239
H	-1.135826	1.642978	1.609929
O	3.521559	-1.356689	-0.546235
H	2.804770	-2.019909	-0.520662
H	3.397835	-0.885356	-1.394724
O	-0.724123	-1.394446	-0.475907
H	-0.502912	-0.782649	0.266707
H	-0.653713	-0.833405	-1.289370
O	1.720474	-2.910527	2.488189
H	2.242524	-2.102258	2.526035
H	1.580163	-3.050759	1.528719
O	-3.269407	-1.533666	0.464009
H	-2.375336	-1.567210	0.056813
H	-3.091974	-1.606024	1.407391
O	-0.459077	0.244672	-2.571591
H	-1.231855	0.849045	-2.493794
H	0.277871	0.760077	-2.210229
O	-0.641963	-1.863365	3.330674
H	-0.501888	-1.590198	4.241234
H	0.811724	0.274015	1.566058
H	0.190133	-2.323398	3.076593
H	-0.332569	-0.490574	2.337407

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	0.985260
O1	H43	0.979990
H2	O10	0.976526
H3	O12	0.961991
O4	H5	0.973991
O4	H8	0.978948
O6	H9	0.972900
O6	H7	0.962569
O10	H11	0.973813
O12	H13	0.991817
O14	H15	0.990210
O14	H16	0.962209
O17	H19	0.961770
O17	H18	0.988907
O20	H22	0.992545
O20	H21	0.961182
O23	H25	0.980662
O23	H24	0.975770
O26	H27	0.976883
O26	H28	0.978466
O29	H31	0.990680
O29	H30	0.987272
O32	H34	0.979763
O32	H33	0.962947
O35	H37	0.962646
O35	H36	0.983004
O38	H39	0.984126
O38	H40	0.969184
O41	H42	0.960917
O41	H44	0.984160

Solvation input


CPCM Dielectric	-0.10387808Eh
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	-1144.33985504	Eh
Nuclear Repulsion	1452.97677461	Eh
Electronic Energy	-2597.31662965	Eh
One Electron Energy	-4474.97833108	Eh
Two Electron Energy	1877.66170143	Eh
Potential Energy	-2281.44528029	Eh
Kinetic Energy	1137.10542525	Eh
Virial Ratio	2.00636215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16194	0.01062	-0.15132
y	0.45996	-0.30745	0.15251
z	2.49194	0.27120	2.76314
μ [Debye]			7.04455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33985504	Eh
Dispersion correction	-0.02057009	Eh
Final Single Point Energy	-1144.21716605	Eh
CPCM Dielectric	-0.10387808	Eh
Nuclear Repulsion	1452.97677461	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF96_orca
O	-0.162695	0.189809	1.647976
H	-3.012024	1.663950	-1.496927
H	-0.535803	4.408931	-0.631804
O	1.694772	1.993608	-1.252551
H	1.907777	1.555568	-0.409508
O	3.059970	0.119034	-2.875643
H	2.366304	-0.391110	-3.305811
H	0.918035	2.559441	-1.065668
H	2.578533	0.845045	-2.442432
O	-2.504548	2.031996	-2.245704
H	-1.911213	2.677018	-1.821164
O	-0.590082	3.452366	-0.719362
H	-0.987864	3.122641	0.127444
O	1.351379	-3.044852	-0.224198
H	0.551918	-2.481089	-0.378578
H	1.194204	-3.874929	-0.684740
O	-3.766769	1.081200	0.058336
H	-3.633649	0.114460	0.216596
H	-4.704188	1.245378	0.198311
O	2.462533	0.494322	1.054138
H	3.151451	0.882608	1.601311
H	2.899015	-0.217036	0.516695
O	-1.729871	2.407688	1.457198
H	-2.517226	2.006431	1.043043
H	-1.137553	1.641219	1.609803
O	3.519816	-1.356894	-0.545753
H	2.802569	-2.019747	-0.521399
H	3.397119	-0.884726	-1.394025
O	-0.724871	-1.395134	-0.474919
H	-0.502532	-0.784019	0.268009
H	-0.655902	-0.833367	-1.288073
O	1.723896	-2.910917	2.487311
H	2.244884	-2.101846	2.522811
H	1.578704	-3.051439	1.528252
O	-3.270118	-1.532023	0.466498
H	-2.376687	-1.564832	0.057419
H	-3.091351	-1.602516	1.410097
O	-0.458990	0.243676	-2.570812
H	-1.230582	0.850537	-2.497081
H	0.278810	0.758490	-2.210899
O	-0.638510	-1.864966	3.332340
H	-0.498543	-1.591507	4.243601
H	0.810315	0.274918	1.566394
H	0.194590	-2.323506	3.077411
H	-0.333151	-0.491887	2.338775

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	0.985377
O1	H43	0.980126
H2	O10	0.976554
H3	O12	0.962096
O4	H5	0.973638
O4	H8	0.978985
O6	H9	0.972906
O6	H7	0.962530
O10	H11	0.973824
O12	H13	0.991983
O14	H15	0.990353
O14	H16	0.962201
O17	H19	0.961926
O17	H18	0.988612
O20	H22	0.992669
O20	H21	0.961651
O23	H25	0.980614
O23	H24	0.975940
O26	H27	0.976939
O26	H28	0.978551
O29	H31	0.990736
O29	H30	0.987339
O32	H34	0.980113
O32	H33	0.962956
O35	H37	0.962967
O35	H36	0.983179
O38	H39	0.984414
O38	H40	0.968979
O41	H42	0.961648
O41	H44	0.984532

Solvation input


CPCM Dielectric	-0.10378679Eh
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	-1144.33995574	Eh
Nuclear Repulsion	1453.12374058	Eh
Electronic Energy	-2597.46369632	Eh
One Electron Energy	-4475.28362352	Eh
Two Electron Energy	1877.81992720	Eh
Potential Energy	-2281.44002006	Eh
Kinetic Energy	1137.10006431	Eh
Virial Ratio	2.00636698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15470	0.00889	-0.14582
y	0.47882	-0.30749	0.17133
z	2.48722	0.27208	2.75931
μ [Debye]			7.03687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33995574	Eh
Dispersion correction	-0.02057387	Eh
Final Single Point Energy	-1144.21719173	Eh
CPCM Dielectric	-0.10378679	Eh
Nuclear Repulsion	1453.12374058	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF96_orca
O	-0.166465	0.185247	1.651966
H	-3.010181	1.664361	-1.510067
H	-0.534232	4.404126	-0.627496
O	1.704112	1.999939	-1.246544
H	1.911965	1.556383	-0.405539
O	3.054789	0.123124	-2.870719
H	2.358295	-0.383987	-3.299703
H	0.919854	2.558070	-1.066348
H	2.578811	0.849829	-2.432188
O	-2.500579	2.035526	-2.255921
H	-1.905784	2.677251	-1.828252
O	-0.590048	3.447775	-0.718715
H	-0.989350	3.115303	0.126900
O	1.347269	-3.046973	-0.225381
H	0.550398	-2.479526	-0.382144
H	1.187893	-3.876672	-0.685835
O	-3.765065	1.081576	0.047068
H	-3.631777	0.117131	0.215810
H	-4.701326	1.249263	0.193038
O	2.457564	0.496843	1.052000
H	3.146645	0.885157	1.600624
H	2.893320	-0.218207	0.518154
O	-1.735566	2.401607	1.453983
H	-2.520962	2.002336	1.033092
H	-1.143719	1.635523	1.609912
O	3.513937	-1.357168	-0.544376
H	2.796211	-2.019771	-0.523299
H	3.393733	-0.883137	-1.392251
O	-0.728114	-1.396772	-0.472112
H	-0.503485	-0.787116	0.271641
H	-0.660496	-0.833994	-1.284891
O	1.733291	-2.912105	2.483359
H	2.252015	-2.101330	2.514470
H	1.576730	-3.052060	1.525148
O	-3.272314	-1.527091	0.475752
H	-2.382323	-1.560921	0.057981
H	-3.086216	-1.587821	1.419335
O	-0.458430	0.240863	-2.568930
H	-1.227844	0.852917	-2.506218
H	0.280103	0.754067	-2.209501
O	-0.627835	-1.869655	3.339717
H	-0.481704	-1.593346	4.250742
H	0.805977	0.277737	1.566984
H	0.205940	-2.325155	3.077930
H	-0.333186	-0.497156	2.343521

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	0.985758
O1	H43	0.980520
H2	O10	0.976604
H3	O12	0.962312
O4	H5	0.973260
O4	H8	0.979307
O6	H9	0.973121
O6	H7	0.962441
O10	H11	0.973906
O12	H13	0.992494
O14	H15	0.990744
O14	H16	0.962195
O17	H19	0.962295
O17	H18	0.988126
O20	H22	0.993062
O20	H21	0.962605
O23	H25	0.980552
O23	H24	0.976429
O26	H27	0.977045
O26	H28	0.978798
O29	H31	0.990909
O29	H30	0.987576
O32	H34	0.980952
O32	H33	0.963015
O35	H37	0.963675
O35	H36	0.983748
O38	H39	0.985160
O38	H40	0.968503
O41	H42	0.963155
O41	H44	0.985491

Solvation input


CPCM Dielectric	-0.10401389Eh
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	-1144.34009336	Eh
Nuclear Repulsion	1453.27885878	Eh
Electronic Energy	-2597.61895213	Eh
One Electron Energy	-4475.56427842	Eh
Two Electron Energy	1877.94532628	Eh
Potential Energy	-2281.42775321	Eh
Kinetic Energy	1137.08765985	Eh
Virial Ratio	2.00637808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15631	0.00101	-0.15530
y	0.49424	-0.31158	0.18267
z	2.47149	0.27372	2.74521
μ [Debye]			7.00433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34009336	Eh
Dispersion correction	-0.02058576	Eh
Final Single Point Energy	-1144.21722668	Eh
CPCM Dielectric	-0.10401389	Eh
Nuclear Repulsion	1453.27885878	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF96_orca
O	-0.169437	0.180466	1.655850
H	-3.008072	1.666200	-1.524614
H	-0.532349	4.398473	-0.623934
O	1.711012	2.003801	-1.241247
H	1.923645	1.563811	-0.399378
O	3.049759	0.127761	-2.865287
H	2.350803	-0.376362	-3.293680
H	0.922888	2.556869	-1.062748
H	2.577415	0.855157	-2.423251
O	-2.495715	2.039403	-2.267422
H	-1.900809	2.678398	-1.835656
O	-0.589923	3.442553	-0.718709
H	-0.991045	3.107952	0.125462
O	1.341819	-3.048633	-0.227240
H	0.544638	-2.480846	-0.382095
H	1.181226	-3.878328	-0.687296
O	-3.763969	1.083130	0.034747
H	-3.632421	0.119424	0.209424
H	-4.698521	1.254978	0.187034
O	2.452332	0.499465	1.050431
H	3.140800	0.886446	1.600817
H	2.888084	-0.216770	0.517810
O	-1.740995	2.394875	1.449357
H	-2.524749	1.996235	1.024091
H	-1.150128	1.628856	1.609199
O	3.507372	-1.357278	-0.542791
H	2.790069	-2.020437	-0.523549
H	3.388030	-0.882189	-1.390307
O	-0.731474	-1.397313	-0.470562
H	-0.507328	-0.788740	0.274470
H	-0.663289	-0.833807	-1.282716
O	1.741417	-2.912635	2.477823
H	2.259192	-2.101113	2.505713
H	1.578880	-3.052913	1.520502
O	-3.272937	-1.521451	0.485211
H	-2.384646	-1.560471	0.064201
H	-3.083361	-1.572424	1.428733
O	-0.458783	0.238490	-2.568298
H	-1.226875	0.852715	-2.509980
H	0.280124	0.750639	-2.209079
O	-0.615009	-1.874476	3.346933
H	-0.465562	-1.595036	4.256465
H	0.802284	0.277215	1.567491
H	0.219446	-2.327641	3.082670
H	-0.331977	-0.502453	2.348083

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	0.985893
O1	H43	0.980515
H2	O10	0.976501
H3	O12	0.962331
O4	H5	0.973420
O4	H8	0.979227
O6	H9	0.973452
O6	H7	0.962393
O10	H11	0.973986
O12	H13	0.992714
O14	H15	0.990888
O14	H16	0.962203
O17	H19	0.962346
O17	H18	0.988204
O20	H22	0.993256
O20	H21	0.962636
O23	H25	0.980540
O23	H24	0.976747
O26	H27	0.977074
O26	H28	0.978895
O29	H31	0.990849
O29	H30	0.987763
O32	H34	0.981101
O32	H33	0.963035
O35	H37	0.963728
O35	H36	0.983785
O38	H39	0.985210
O38	H40	0.968152
O41	H42	0.963156
O41	H44	0.985651

Solvation input


CPCM Dielectric	-0.10406901Eh
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	-1144.34023328	Eh
Nuclear Repulsion	1453.62717242	Eh
Electronic Energy	-2597.96740569	Eh
One Electron Energy	-4476.24657821	Eh
Two Electron Energy	1878.27917251	Eh
Potential Energy	-2281.42471488	Eh
Kinetic Energy	1137.08448160	Eh
Virial Ratio	2.00638101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15361	-0.00583	-0.15945
y	0.50568	-0.31328	0.19239
z	2.47735	0.27507	2.75242
μ [Debye]			7.02488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34023328	Eh
Dispersion correction	-0.02059748	Eh
Final Single Point Energy	-1144.21724913	Eh
CPCM Dielectric	-0.10406901	Eh
Nuclear Repulsion	1453.62717242	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF96_orca
O	-0.169006	0.178264	1.658206
H	-3.007154	1.668417	-1.529669
H	-0.532872	4.395177	-0.624364
O	1.717107	2.009017	-1.238020
H	1.927251	1.565698	-0.396841
O	3.047562	0.131159	-2.862433
H	2.349456	-0.373087	-3.291877
H	0.927005	2.559031	-1.060468
H	2.574263	0.858367	-2.420914
O	-2.493934	2.040525	-2.272160
H	-1.898518	2.678819	-1.840073
O	-0.590081	3.439407	-0.719551
H	-0.991653	3.104723	0.124341
O	1.338562	-3.049426	-0.227623
H	0.541600	-2.481528	-0.382429
H	1.177590	-3.878948	-0.687886
O	-3.765169	1.085046	0.029568
H	-3.634873	0.121109	0.204469
H	-4.699129	1.258301	0.181995
O	2.451293	0.500483	1.051500
H	3.139440	0.885095	1.603102
H	2.886288	-0.215442	0.517869
O	-1.742886	2.392080	1.446514
H	-2.526590	1.992954	1.021816
H	-1.152099	1.626399	1.607398
O	3.503988	-1.356907	-0.542135
H	2.786952	-2.020310	-0.522587
H	3.383911	-0.881633	-1.389399
O	-0.734206	-1.397416	-0.469423
H	-0.509303	-0.789395	0.275750
H	-0.665151	-0.834183	-1.281558
O	1.745583	-2.913220	2.474886
H	2.263734	-2.101969	2.501993
H	1.582488	-3.053471	1.518026
O	-3.274449	-1.519272	0.488073
H	-2.386034	-1.558852	0.068293
H	-3.085182	-1.568143	1.431196
O	-0.459592	0.236545	-2.568157
H	-1.226854	0.851026	-2.509962
H	0.279866	0.748563	-2.210190
O	-0.607418	-1.875342	3.350590
H	-0.457736	-1.595994	4.259242
H	0.802360	0.274450	1.568306
H	0.226196	-2.329397	3.086847
H	-0.330733	-0.504715	2.350407

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	0.985778
O1	H43	0.980248
H2	O10	0.976295
H3	O12	0.962200
O4	H5	0.973794
O4	H8	0.978929
O6	H9	0.973541
O6	H7	0.962309
O10	H11	0.973981
O12	H13	0.992687
O14	H15	0.990768
O14	H16	0.962217
O17	H19	0.962046
O17	H18	0.988303
O20	H22	0.993243
O20	H21	0.962153
O23	H25	0.980398
O23	H24	0.976659
O26	H27	0.977050
O26	H28	0.978857
O29	H31	0.990739
O29	H30	0.987701
O32	H34	0.980740
O32	H33	0.962987
O35	H37	0.963167
O35	H36	0.983394
O38	H39	0.984715
O38	H40	0.968040
O41	H42	0.962335
O41	H44	0.985210

Solvation input


CPCM Dielectric	-0.10411625Eh
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	-1144.34021817	Eh
Nuclear Repulsion	1453.62873209	Eh
Electronic Energy	-2597.96895025	Eh
One Electron Energy	-4476.24186870	Eh
Two Electron Energy	1878.27291845	Eh
Potential Energy	-2281.43771994	Eh
Kinetic Energy	1137.09750178	Eh
Virial Ratio	2.00636948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15831	-0.01033	-0.16863
y	0.49873	-0.31427	0.18446
z	2.47474	0.27468	2.74942
μ [Debye]			7.01729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34021817	Eh
Dispersion correction	-0.02059648	Eh
Final Single Point Energy	-1144.21726802	Eh
CPCM Dielectric	-0.10411625	Eh
Nuclear Repulsion	1453.62873209	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF96_orca
O	-0.169006	0.178264	1.658206
H	-3.007154	1.668417	-1.529669
H	-0.532872	4.395177	-0.624364
O	1.717107	2.009017	-1.238020
H	1.927251	1.565698	-0.396841
O	3.047562	0.131159	-2.862433
H	2.349456	-0.373087	-3.291877
H	0.927005	2.559031	-1.060468
H	2.574263	0.858367	-2.420914
O	-2.493934	2.040525	-2.272160
H	-1.898518	2.678819	-1.840073
O	-0.590081	3.439407	-0.719551
H	-0.991653	3.104723	0.124341
O	1.338562	-3.049426	-0.227623
H	0.541600	-2.481528	-0.382429
H	1.177590	-3.878948	-0.687886
O	-3.765169	1.085046	0.029568
H	-3.634873	0.121109	0.204469
H	-4.699129	1.258301	0.181995
O	2.451293	0.500483	1.051500
H	3.139440	0.885095	1.603102
H	2.886288	-0.215442	0.517869
O	-1.742886	2.392080	1.446514
H	-2.526590	1.992954	1.021816
H	-1.152099	1.626399	1.607398
O	3.503988	-1.356907	-0.542135
H	2.786952	-2.020310	-0.522587
H	3.383911	-0.881633	-1.389399
O	-0.734206	-1.397416	-0.469423
H	-0.509303	-0.789395	0.275750
H	-0.665151	-0.834183	-1.281558
O	1.745583	-2.913220	2.474886
H	2.263734	-2.101969	2.501993
H	1.582488	-3.053471	1.518026
O	-3.274449	-1.519272	0.488073
H	-2.386034	-1.558852	0.068293
H	-3.085182	-1.568143	1.431196
O	-0.459592	0.236545	-2.568157
H	-1.226854	0.851026	-2.509962
H	0.279866	0.748563	-2.210190
O	-0.607418	-1.875342	3.350590
H	-0.457736	-1.595994	4.259242
H	0.802360	0.274450	1.568306
H	0.226196	-2.329397	3.086847
H	-0.330733	-0.504715	2.350407

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	0.985778
O1	H43	0.980248
H2	O10	0.976295
H3	O12	0.962200
O4	H5	0.973794
O4	H8	0.978929
O6	H9	0.973541
O6	H7	0.962309
O10	H11	0.973981
O12	H13	0.992687
O14	H15	0.990768
O14	H16	0.962217
O17	H19	0.962046
O17	H18	0.988303
O20	H22	0.993243
O20	H21	0.962153
O23	H25	0.980398
O23	H24	0.976659
O26	H27	0.977050
O26	H28	0.978857
O29	H31	0.990739
O29	H30	0.987701
O32	H34	0.980740
O32	H33	0.962987
O35	H37	0.963167
O35	H36	0.983394
O38	H39	0.984715
O38	H40	0.968040
O41	H42	0.962335
O41	H44	0.985210

Solvation input


CPCM Dielectric	-0.10411620Eh
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	-1144.34018573	Eh
Nuclear Repulsion	1453.62873209	Eh
Electronic Energy	-2597.96891781	Eh
One Electron Energy	-4476.24017699	Eh
Two Electron Energy	1878.27125918	Eh
Potential Energy	-2281.43555319	Eh
Kinetic Energy	1137.09536746	Eh
Virial Ratio	2.00637134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15831	-0.01061	-0.16892
y	0.49873	-0.31427	0.18446
z	2.47474	0.27477	2.74951
μ [Debye]			7.01756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34018573	Eh
Dispersion correction	-0.02059648	Eh
Final Single Point Energy	-1144.21723558	Eh
CPCM Dielectric	-0.1041162	Eh
Nuclear Repulsion	1453.62873209	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF96_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496851
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 )
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