/15H2O/14H2O/water CONF51

Title:	/15H2O/14H2O/water CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496973
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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 )

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF51_orca
O	-0.906716	-0.036884	-1.285192
H	-0.220911	0.111151	2.035574
H	1.589074	2.459966	0.965397
O	-2.381390	-2.377137	-1.262741
H	-2.744864	-2.248558	-0.368954
O	0.405631	3.188672	-0.022522
H	-0.402308	3.288606	0.528817
H	-1.588256	-2.917391	-1.113025
H	0.192509	2.477446	-0.631414
O	0.672432	-0.176767	2.308934
H	1.242729	0.602930	2.166186
O	2.259299	1.953979	1.485675
H	2.685740	2.594425	2.063310
O	0.159930	0.796336	-3.640378
H	-0.280061	0.501386	-2.812182
H	0.507283	-0.014368	-4.026716
O	-1.872995	3.281181	1.495586
H	-1.982347	2.308699	1.501831
H	-2.547708	3.599620	0.890031
O	-0.739487	-3.188368	2.216973
H	-0.183907	-2.449602	2.488884
H	-0.411111	-3.425882	1.325551
O	-2.996477	-1.887015	1.466859
H	-2.220119	-2.394439	1.804384
H	-3.751635	-2.171959	1.991032
O	1.304089	-1.158518	-0.192353
H	1.111145	-0.896127	0.735999
H	2.096591	-0.624210	-0.448526
O	-1.816653	0.573070	1.286365
H	-2.370709	-0.217425	1.454643
H	-1.528710	0.469583	0.355132
O	0.091386	-3.564296	-0.395368
H	0.653990	-2.760735	-0.415366
H	0.657597	-4.295238	-0.661792
O	3.346068	0.522623	-0.702826
H	3.017173	1.059829	-1.455745
H	3.140198	1.059131	0.082999
O	2.368692	2.081390	-2.730511
H	1.565012	1.627102	-3.075730
H	-0.069756	-0.415677	-0.925147
H	2.026606	2.842858	-2.246160
H	-1.493019	-0.820519	-1.385713

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	H40	0.986721
O1	H42	0.983839
H2	O10	0.977591
H3	O12	0.987883
O4	H8	0.971262
O4	H5	0.973397
O6	H9	0.960215
O6	H7	0.983223
O10	H11	0.976495
O12	H13	0.962125
O14	H16	0.962887
O14	H15	0.983105
O17	H18	0.978631
O17	H19	0.960905
O20	H21	0.963525
O20	H22	0.979223
O23	H25	0.962400
O23	H24	0.986982
O26	H27	0.983826
O26	H28	0.989530
O29	H30	0.979887
O29	H31	0.980212
O32	H33	0.981139
O32	H34	0.962212
O35	H37	0.973522
O35	H36	0.981656
O38	H41	0.965118
O38	H39	0.985624

Solvation input


CPCM Dielectric	-0.09753194Eh
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	-1068.04831997	Eh
Nuclear Repulsion	1289.24162349	Eh
Electronic Energy	-2357.28994346	Eh
One Electron Energy	-4042.23401348	Eh
Two Electron Energy	1684.94407002	Eh
Potential Energy	-2129.31960175	Eh
Kinetic Energy	1061.27128178	Eh
Virial Ratio	2.00638577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91343	-0.30980	-1.22323
y	-0.55429	-0.14753	-0.70182
z	0.63784	0.14435	0.78219
μ [Debye]			4.09904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04831997	Eh
Dispersion correction	-0.01907724	Eh
Final Single Point Energy	-1067.93334935	Eh
CPCM Dielectric	-0.09753194	Eh
Nuclear Repulsion	1289.24162349	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF51_orca
O	-0.904290	-0.037638	-1.284341
H	-0.218733	0.111921	2.035667
H	1.589378	2.460614	0.967419
O	-2.379925	-2.375470	-1.265497
H	-2.744137	-2.248514	-0.371413
O	0.406702	3.193486	-0.017374
H	-0.409052	3.281661	0.524981
H	-1.587296	-2.915775	-1.113403
H	0.203037	2.490155	-0.642538
O	0.673395	-0.178176	2.311510
H	1.244030	0.601729	2.168603
O	2.258699	1.953007	1.487201
H	2.686858	2.593264	2.063720
O	0.155774	0.797056	-3.642520
H	-0.284075	0.500158	-2.814852
H	0.504491	-0.011877	-4.029862
O	-1.873017	3.282792	1.497897
H	-1.984425	2.309981	1.500483
H	-2.547394	3.602532	0.891002
O	-0.743494	-3.189532	2.218050
H	-0.187025	-2.451792	2.490571
H	-0.413197	-3.423723	1.326587
O	-2.997463	-1.888844	1.465701
H	-2.220759	-2.393201	1.806399
H	-3.752322	-2.173982	1.989778
O	1.305419	-1.158581	-0.190247
H	1.112223	-0.897353	0.737923
H	2.096587	-0.622752	-0.446614
O	-1.813954	0.571431	1.286825
H	-2.368778	-0.218706	1.454869
H	-1.525901	0.467178	0.356398
O	0.092079	-3.565085	-0.395319
H	0.656666	-2.762891	-0.415593
H	0.657520	-4.297215	-0.659754
O	3.345458	0.523014	-0.702663
H	3.014341	1.061419	-1.454749
H	3.138903	1.060326	0.082654
O	2.366598	2.080304	-2.733829
H	1.560266	1.626354	-3.071698
H	-0.067267	-0.417702	-0.925201
H	2.028830	2.839979	-2.248945
H	-1.490454	-0.820916	-1.386243

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	H40	0.986933
O1	H42	0.983614
H2	O10	0.977823
H3	O12	0.987840
O4	H8	0.971248
O4	H5	0.973732
O6	H9	0.962800
O6	H7	0.983554
O10	H11	0.976882
O12	H13	0.962093
O14	H16	0.962294
O14	H15	0.983184
O17	H18	0.979173
O17	H19	0.961946
O20	H21	0.963424
O20	H22	0.979106
O23	H25	0.962171
O23	H24	0.986773
O26	H27	0.983394
O26	H28	0.989335
O29	H30	0.979992
O29	H31	0.979560
O32	H33	0.981165
O32	H34	0.962114
O35	H37	0.973700
O35	H36	0.982421
O38	H41	0.962448
O38	H39	0.985087

Solvation input


CPCM Dielectric	-0.09788642Eh
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	-1068.04828246	Eh
Nuclear Repulsion	1288.96209538	Eh
Electronic Energy	-2357.01037784	Eh
One Electron Energy	-4041.67057410	Eh
Two Electron Energy	1684.66019626	Eh
Potential Energy	-2129.32184153	Eh
Kinetic Energy	1061.27355907	Eh
Virial Ratio	2.00638358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90864	-0.30929	-1.21793
y	-0.55324	-0.14606	-0.69930
z	0.62044	0.14551	0.76595
μ [Debye]			4.06613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04828246	Eh
Dispersion correction	-0.01906755	Eh
Final Single Point Energy	-1067.93337606	Eh
CPCM Dielectric	-0.09788642	Eh
Nuclear Repulsion	1288.96209538	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF51_orca
O	-0.898978	-0.038665	-1.283088
H	-0.215683	0.109305	2.039407
H	1.587022	2.462052	0.971408
O	-2.377026	-2.373069	-1.270172
H	-2.741733	-2.247642	-0.375751
O	0.410820	3.203979	-0.014043
H	-0.409035	3.278108	0.525479
H	-1.585263	-2.913958	-1.115166
H	0.215183	2.510914	-0.655381
O	0.676217	-0.180743	2.317373
H	1.244816	0.600710	2.172137
O	2.256892	1.951981	1.488309
H	2.688032	2.591349	2.063661
O	0.146197	0.800416	-3.645603
H	-0.289855	0.500595	-2.817012
H	0.495629	-0.006214	-4.036318
O	-1.871291	3.284415	1.494548
H	-1.987128	2.311833	1.501540
H	-2.548878	3.602086	0.889026
O	-0.750361	-3.190848	2.221667
H	-0.191875	-2.453941	2.492507
H	-0.418564	-3.423820	1.330509
O	-2.999268	-1.890186	1.463984
H	-2.224508	-2.399072	1.802349
H	-3.754672	-2.176245	1.986570
O	1.308309	-1.159477	-0.186690
H	1.114736	-0.900041	0.741491
H	2.098385	-0.622161	-0.442886
O	-1.807927	0.569074	1.288383
H	-2.365020	-0.219687	1.455180
H	-1.519897	0.464491	0.358409
O	0.092939	-3.567030	-0.393481
H	0.660048	-2.766850	-0.414682
H	0.657302	-4.301047	-0.654932
O	3.344181	0.524413	-0.701843
H	3.010294	1.062415	-1.453704
H	3.136108	1.063972	0.081875
O	2.362886	2.077595	-2.736486
H	1.557301	1.623159	-3.074026
H	-0.062025	-0.419165	-0.923344
H	2.025294	2.837195	-2.254449
H	-1.484951	-0.821892	-1.385530

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	H40	0.987262
O1	H42	0.983516
H2	O10	0.978202
H3	O12	0.987970
O4	H8	0.971327
O4	H5	0.974029
O6	H9	0.964327
O6	H7	0.984247
O10	H11	0.977275
O12	H13	0.962135
O14	H16	0.961984
O14	H15	0.983157
O17	H18	0.979481
O17	H19	0.962650
O20	H21	0.963480
O20	H22	0.979044
O23	H25	0.962061
O23	H24	0.986767
O26	H27	0.983004
O26	H28	0.989224
O29	H30	0.979958
O29	H31	0.979158
O32	H33	0.980994
O32	H34	0.962104
O35	H36	0.982966
O35	H37	0.973978
O38	H41	0.960896
O38	H39	0.984587

Solvation input


CPCM Dielectric	-0.09806969Eh
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	-1068.04822143	Eh
Nuclear Repulsion	1288.52113546	Eh
Electronic Energy	-2356.56935689	Eh
One Electron Energy	-4040.80072630	Eh
Two Electron Energy	1684.23136942	Eh
Potential Energy	-2129.32029489	Eh
Kinetic Energy	1061.27207346	Eh
Virial Ratio	2.00638493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91237	-0.30966	-1.22202
y	-0.56372	-0.14348	-0.70721
z	0.60151	0.14729	0.74880
μ [Debye]			4.06225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04822143	Eh
Dispersion correction	-0.01904928	Eh
Final Single Point Energy	-1067.93340355	Eh
CPCM Dielectric	-0.09806969	Eh
Nuclear Repulsion	1288.52113546	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF51_orca
O	-0.895366	-0.038822	-1.281949
H	-0.214342	0.107428	2.042118
H	1.587631	2.464041	0.970563
O	-2.374617	-2.371987	-1.272777
H	-2.740829	-2.247532	-0.378883
O	0.412572	3.209685	-0.012912
H	-0.408814	3.282068	0.524508
H	-1.583867	-2.914070	-1.116590
H	0.219120	2.520221	-0.657852
O	0.677470	-0.182399	2.320816
H	1.245678	0.599125	2.174250
O	2.254660	1.951711	1.489054
H	2.687955	2.590243	2.063771
O	0.140404	0.802262	-3.647229
H	-0.291858	0.501450	-2.816956
H	0.489117	-0.003667	-4.040178
O	-1.870193	3.284200	1.492290
H	-1.986141	2.311834	1.500244
H	-2.548608	3.600892	0.887289
O	-0.754244	-3.192725	2.222512
H	-0.195350	-2.456226	2.494009
H	-0.420804	-3.425701	1.332055
O	-3.000780	-1.891929	1.461054
H	-2.225226	-2.396479	1.804513
H	-3.756625	-2.177756	1.983206
O	1.310406	-1.160623	-0.184584
H	1.116957	-0.901621	0.743683
H	2.099753	-0.622284	-0.441183
O	-1.805039	0.567204	1.289794
H	-2.363472	-0.220839	1.454885
H	-1.516267	0.463485	0.359849
O	0.093046	-3.568570	-0.392468
H	0.661127	-2.769232	-0.412683
H	0.657205	-4.303323	-0.652356
O	3.343401	0.525705	-0.701151
H	3.008583	1.062523	-1.453403
H	3.133986	1.065704	0.082045
O	2.360333	2.075150	-2.737949
H	1.553311	1.623234	-3.075143
H	-0.058538	-0.420247	-0.922699
H	2.025194	2.837503	-2.257711
H	-1.481981	-0.821603	-1.384883

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	H40	0.987333
O1	H42	0.983595
H2	O10	0.978264
H3	O12	0.988050
O4	H8	0.971357
O4	H5	0.973985
O6	H9	0.963707
O6	H7	0.984243
O10	H11	0.977303
O12	H13	0.962168
O14	H16	0.962045
O14	H15	0.983205
O17	H18	0.979287
O17	H19	0.962583
O20	H21	0.963589
O20	H22	0.978966
O23	H25	0.962103
O23	H24	0.986924
O26	H27	0.982947
O26	H28	0.989303
O29	H30	0.979854
O29	H31	0.979257
O32	H33	0.980850
O32	H34	0.962122
O35	H36	0.982934
O35	H37	0.974089
O38	H41	0.961316
O38	H39	0.984486

Solvation input


CPCM Dielectric	-0.09806603Eh
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	-1068.04819461	Eh
Nuclear Repulsion	1288.31465433	Eh
Electronic Energy	-2356.36284894	Eh
One Electron Energy	-4040.39715001	Eh
Two Electron Energy	1684.03430107	Eh
Potential Energy	-2129.31706087	Eh
Kinetic Energy	1061.26886626	Eh
Virial Ratio	2.00638795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90829	-0.31013	-1.21842
y	-0.55648	-0.14302	-0.69950
z	0.59719	0.14764	0.74483
μ [Debye]			4.04186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04819461	Eh
Dispersion correction	-0.01903885	Eh
Final Single Point Energy	-1067.93341899	Eh
CPCM Dielectric	-0.09806603	Eh
Nuclear Repulsion	1288.31465433	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF51_orca
O	-0.895366	-0.038822	-1.281949
H	-0.214342	0.107428	2.042118
H	1.587631	2.464041	0.970563
O	-2.374617	-2.371987	-1.272777
H	-2.740829	-2.247532	-0.378883
O	0.412572	3.209685	-0.012912
H	-0.408814	3.282068	0.524508
H	-1.583867	-2.914070	-1.116590
H	0.219120	2.520221	-0.657852
O	0.677470	-0.182399	2.320816
H	1.245678	0.599125	2.174250
O	2.254660	1.951711	1.489054
H	2.687955	2.590243	2.063771
O	0.140404	0.802262	-3.647229
H	-0.291858	0.501450	-2.816956
H	0.489117	-0.003667	-4.040178
O	-1.870193	3.284200	1.492290
H	-1.986141	2.311834	1.500244
H	-2.548608	3.600892	0.887289
O	-0.754244	-3.192725	2.222512
H	-0.195350	-2.456226	2.494009
H	-0.420804	-3.425701	1.332055
O	-3.000780	-1.891929	1.461054
H	-2.225226	-2.396479	1.804513
H	-3.756625	-2.177756	1.983206
O	1.310406	-1.160623	-0.184584
H	1.116957	-0.901621	0.743683
H	2.099753	-0.622284	-0.441183
O	-1.805039	0.567204	1.289794
H	-2.363472	-0.220839	1.454885
H	-1.516267	0.463485	0.359849
O	0.093046	-3.568570	-0.392468
H	0.661127	-2.769232	-0.412683
H	0.657205	-4.303323	-0.652356
O	3.343401	0.525705	-0.701151
H	3.008583	1.062523	-1.453403
H	3.133986	1.065704	0.082045
O	2.360333	2.075150	-2.737949
H	1.553311	1.623234	-3.075143
H	-0.058538	-0.420247	-0.922699
H	2.025194	2.837503	-2.257711
H	-1.481981	-0.821603	-1.384883

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	H40	0.987333
O1	H42	0.983595
H2	O10	0.978264
H3	O12	0.988050
O4	H8	0.971357
O4	H5	0.973985
O6	H9	0.963707
O6	H7	0.984243
O10	H11	0.977303
O12	H13	0.962168
O14	H16	0.962045
O14	H15	0.983205
O17	H18	0.979287
O17	H19	0.962583
O20	H21	0.963589
O20	H22	0.978966
O23	H25	0.962103
O23	H24	0.986924
O26	H27	0.982947
O26	H28	0.989303
O29	H30	0.979854
O29	H31	0.979257
O32	H33	0.980850
O32	H34	0.962122
O35	H36	0.982934
O35	H37	0.974089
O38	H41	0.961316
O38	H39	0.984486

Solvation input


CPCM Dielectric	-0.09806673Eh
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	-1068.04821050	Eh
Nuclear Repulsion	1288.31465433	Eh
Electronic Energy	-2356.36286483	Eh
One Electron Energy	-4040.39801899	Eh
Two Electron Energy	1684.03515416	Eh
Potential Energy	-2129.31811630	Eh
Kinetic Energy	1061.26990580	Eh
Virial Ratio	2.00638698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90829	-0.31017	-1.21846
y	-0.55648	-0.14316	-0.69963
z	0.59719	0.14762	0.74481
μ [Debye]			4.04207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0482105	Eh
Dispersion correction	-0.01903885	Eh
Final Single Point Energy	-1067.93343488	Eh
CPCM Dielectric	-0.09806673	Eh
Nuclear Repulsion	1288.31465433	Eh

Report data

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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