/6H2O/6Agua-solo/gas CONF47_orca

Title:	/6H2O/6Agua-solo/gas CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499093
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF47_orca
O	-0.949258	-2.387559	0.982660
H	-1.586408	-2.256085	0.279186
H	-0.075947	-2.241873	0.570081
H	-1.303542	2.735460	1.189540
H	-0.697840	-0.823916	1.946315
H	2.184643	0.416213	-2.333495
O	-0.354042	1.936453	-1.758994
H	-1.122964	1.899659	-2.330064
O	1.498155	-1.486626	0.106404
H	2.230960	-2.097407	0.012485
H	-0.710195	1.966367	-0.836005
H	1.467560	-0.954881	-0.727391
O	-0.266497	0.023384	2.173560
H	0.632042	-0.111377	1.852114
O	-1.368110	1.924816	0.683298
H	-0.982034	1.216140	1.257115
O	1.369912	-0.036334	-2.109383
H	0.697899	0.683175	-1.999806

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	H2	0.958186
O1	H3	0.976790
H4	O15	0.957911
H5	O13	0.977555
H6	O17	0.958547
O7	H8	0.958497
O7	H11	0.989772
O9	H10	0.958581
O9	H12	0.989395
O13	H14	0.963774
O15	H16	0.990223
O17	H18	0.990607

Total SCF energy

	Value	Units
Total Energy	-457.67487547	Eh
Nuclear Repulsion	285.19615698	Eh
Electronic Energy	-742.87103244	Eh
One Electron Energy	-1198.98261318	Eh
Two Electron Energy	456.11158073	Eh
Potential Energy	-912.65989442	Eh
Kinetic Energy	454.98501895	Eh
Virial Ratio	2.00591197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72736	-0.12539	0.60197
y	0.40220	-0.01058	0.39162
z	-1.06127	0.18324	-0.87804
μ [Debye]			2.88322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67487547	Eh
Dispersion correction	-0.0052087	Eh
Final Single Point Energy	-457.63525672	Eh
Nuclear Repulsion	285.19615698	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF47_orca
O	-0.948186	-2.387051	0.982789
H	-1.586740	-2.256280	0.280110
H	-0.075009	-2.242099	0.569775
H	-1.304193	2.734854	1.189467
H	-0.698347	-0.823128	1.944890
H	2.184572	0.415443	-2.336063
O	-0.353279	1.936786	-1.757947
H	-1.121511	1.900717	-2.329674
O	1.499008	-1.485516	0.106458
H	2.231492	-2.095853	0.013742
H	-0.710556	1.966331	-0.835375
H	1.464950	-0.959456	-0.730894
O	-0.267240	0.023391	2.174310
H	0.631057	-0.110163	1.854224
O	-1.368361	1.924032	0.683327
H	-0.982289	1.215949	1.257576
O	1.370199	-0.036204	-2.109274
H	0.698772	0.683860	-1.999824

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	H2	0.958441
O1	H3	0.976744
H4	O15	0.957981
H5	O13	0.977283
H6	O17	0.958448
O7	H8	0.958307
O7	H11	0.989777
O9	H10	0.957935
O9	H12	0.989473
O13	H14	0.962927
O15	H16	0.990048
O17	H18	0.990599

Total SCF energy

	Value	Units
Total Energy	-457.67486026	Eh
Nuclear Repulsion	285.21754974	Eh
Electronic Energy	-742.89241000	Eh
One Electron Energy	-1199.02549248	Eh
Two Electron Energy	456.13308248	Eh
Potential Energy	-912.66303042	Eh
Kinetic Energy	454.98817015	Eh
Virial Ratio	2.00590497

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72242	-0.12416	0.59826
y	0.39895	-0.01044	0.38851
z	-1.06657	0.18448	-0.88209
μ [Debye]			2.88350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67486026	Eh
Dispersion correction	-0.00520844	Eh
Final Single Point Energy	-457.63525206	Eh
Nuclear Repulsion	285.21754974	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF47_orca
O	-0.948185	-2.386020	0.982909
H	-1.588392	-2.256680	0.281183
H	-0.075007	-2.242968	0.569430
H	-1.305518	2.733764	1.189243
H	-0.698127	-0.823068	1.944174
H	2.182955	0.412523	-2.342061
O	-0.351429	1.937446	-1.756257
H	-1.118976	1.902921	-2.328676
O	1.497634	-1.488464	0.103693
H	2.233645	-2.093916	0.013802
H	-0.709848	1.965753	-0.834010
H	1.469434	-0.956025	-0.729866
O	-0.268946	0.023631	2.175288
H	0.629720	-0.107124	1.857853
O	-1.369457	1.922891	0.683011
H	-0.983594	1.215268	1.257688
O	1.369193	-0.037724	-2.110661
H	0.699235	0.683401	-1.999123

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	H2	0.958652
O1	H3	0.976662
H4	O15	0.958057
H5	O13	0.976990
H6	O17	0.958372
O7	H8	0.958115
O7	H11	0.989851
O9	H10	0.957269
O9	H12	0.989498
O13	H14	0.962010
O15	H16	0.989886
O17	H18	0.990609

Total SCF energy

	Value	Units
Total Energy	-457.67482993	Eh
Nuclear Repulsion	285.22079306	Eh
Electronic Energy	-742.89562299	Eh
One Electron Energy	-1199.03288566	Eh
Two Electron Energy	456.13726268	Eh
Potential Energy	-912.66702575	Eh
Kinetic Energy	454.99219583	Eh
Virial Ratio	2.00589600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73073	-0.12608	0.60466
y	0.40813	-0.01217	0.39596
z	-1.06237	0.18387	-0.87849
μ [Debye]			2.89156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67482993	Eh
Dispersion correction	-0.00520716	Eh
Final Single Point Energy	-457.63525376	Eh
Nuclear Repulsion	285.22079306	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF47_orca
O	-0.947645	-2.385608	0.982987
H	-1.588069	-2.257142	0.281641
H	-0.074882	-2.241110	0.568996
H	-1.306354	2.733437	1.189271
H	-0.697699	-0.824107	1.945098
H	2.182846	0.411881	-2.343401
O	-0.350288	1.938071	-1.755759
H	-1.117944	1.903667	-2.328312
O	1.498637	-1.487197	0.104220
H	2.233791	-2.094372	0.013488
H	-0.708660	1.965566	-0.833405
H	1.467586	-0.957720	-0.731124
O	-0.269848	0.023734	2.175555
H	0.629873	-0.106107	1.858870
O	-1.370349	1.922827	0.682721
H	-0.984992	1.214644	1.257331
O	1.368976	-0.038069	-2.111599
H	0.699358	0.683214	-1.998958

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	H2	0.958401
O1	H3	0.976721
H4	O15	0.958007
H5	O13	0.977242
H6	O17	0.958421
O7	H8	0.958278
O7	H11	0.989911
O9	H10	0.957781
O9	H12	0.989500
O13	H14	0.962625
O15	H16	0.990050
O17	H18	0.990619

Total SCF energy

	Value	Units
Total Energy	-457.67479075	Eh
Nuclear Repulsion	285.20515650	Eh
Electronic Energy	-742.87994725	Eh
One Electron Energy	-1199.00240754	Eh
Two Electron Energy	456.12246029	Eh
Potential Energy	-912.66338810	Eh
Kinetic Energy	454.98859735	Eh
Virial Ratio	2.00590387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72906	-0.12597	0.60309
y	0.40314	-0.01180	0.39135
z	-1.06272	0.18445	-0.87827
μ [Debye]			2.88494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67479075	Eh
Dispersion correction	-0.0052071	Eh
Final Single Point Energy	-457.63521004	Eh
Nuclear Repulsion	285.2051565	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF47_orca
O	-0.946736	-2.384807	0.983658
H	-1.587416	-2.256671	0.282642
H	-0.074069	-2.241666	0.568825
H	-1.308746	2.732864	1.188851
H	-0.698962	-0.823437	1.943906
H	2.182483	0.409842	-2.347117
O	-0.348695	1.938396	-1.754287
H	-1.115627	1.905356	-2.328028
O	1.498207	-1.487643	0.103640
H	2.234775	-2.093647	0.013816
H	-0.708528	1.966137	-0.832476
H	1.467190	-0.958240	-0.731708
O	-0.270562	0.023588	2.177156
H	0.629358	-0.105577	1.860023
O	-1.371337	1.921728	0.683001
H	-0.985466	1.214536	1.258626
O	1.368612	-0.038665	-2.112417
H	0.699858	0.683514	-2.000491

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	H2	0.958287
O1	H3	0.976792
H4	O15	0.957989
H5	O13	0.977437
H6	O17	0.958451
O7	H8	0.958361
O7	H11	0.989942
O9	H10	0.958041
O9	H12	0.989462
O13	H14	0.962867
O15	H16	0.990132
O17	H18	0.990607

Total SCF energy

	Value	Units
Total Energy	-457.67484043	Eh
Nuclear Repulsion	285.20159865	Eh
Electronic Energy	-742.87643908	Eh
One Electron Energy	-1198.99924413	Eh
Two Electron Energy	456.12280506	Eh
Potential Energy	-912.66353524	Eh
Kinetic Energy	454.98869481	Eh
Virial Ratio	2.00590376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72904	-0.12609	0.60295
y	0.40604	-0.01279	0.39325
z	-1.06928	0.18555	-0.88373
μ [Debye]			2.89717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67484043	Eh
Dispersion correction	-0.00520646	Eh
Final Single Point Energy	-457.63525631	Eh
Nuclear Repulsion	285.20159865	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF47_orca
O	-0.945642	-2.383385	0.984497
H	-1.586754	-2.256497	0.283586
H	-0.072988	-2.240791	0.569280
H	-1.312051	2.731628	1.188645
H	-0.698756	-0.824149	1.943926
H	2.181336	0.406610	-2.352962
O	-0.345827	1.939741	-1.752421
H	-1.112020	1.908502	-2.327206
O	1.498255	-1.487624	0.102497
H	2.235458	-2.092847	0.013780
H	-0.707051	1.965871	-0.831045
H	1.467288	-0.959186	-0.733423
O	-0.272512	0.023736	2.178399
H	0.628229	-0.103407	1.863211
O	-1.373163	1.920404	0.682721
H	-0.987548	1.213600	1.259038
O	1.367499	-0.040050	-2.114706
H	0.700588	0.683451	-2.000198

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	H2	0.958333
O1	H3	0.976864
H4	O15	0.958007
H5	O13	0.977533
H6	O17	0.958437
O7	H8	0.958335
O7	H11	0.990000
O9	H10	0.957932
O9	H12	0.989428
O13	H14	0.962727
O15	H16	0.990158
O17	H18	0.990624

Total SCF energy

	Value	Units
Total Energy	-457.67483580	Eh
Nuclear Repulsion	285.19854578	Eh
Electronic Energy	-742.87338158	Eh
One Electron Energy	-1198.99458110	Eh
Two Electron Energy	456.12119952	Eh
Potential Energy	-912.66396845	Eh
Kinetic Energy	454.98913265	Eh
Virial Ratio	2.00590279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73124	-0.12681	0.60442
y	0.40548	-0.01352	0.39196
z	-1.06987	0.18606	-0.88381
μ [Debye]			2.89819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6748358	Eh
Dispersion correction	-0.00520584	Eh
Final Single Point Energy	-457.63525747	Eh
Nuclear Repulsion	285.19854578	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF47_orca
O	-0.945642	-2.383385	0.984497
H	-1.586754	-2.256497	0.283586
H	-0.072988	-2.240791	0.569280
H	-1.312051	2.731628	1.188645
H	-0.698756	-0.824149	1.943926
H	2.181336	0.406610	-2.352962
O	-0.345827	1.939741	-1.752421
H	-1.112020	1.908502	-2.327206
O	1.498255	-1.487624	0.102497
H	2.235458	-2.092847	0.013780
H	-0.707051	1.965871	-0.831045
H	1.467288	-0.959186	-0.733423
O	-0.272512	0.023736	2.178399
H	0.628229	-0.103407	1.863211
O	-1.373163	1.920404	0.682721
H	-0.987548	1.213600	1.259038
O	1.367499	-0.040050	-2.114706
H	0.700588	0.683451	-2.000198

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	H2	0.958333
O1	H3	0.976864
H4	O15	0.958007
H5	O13	0.977533
H6	O17	0.958437
O7	H8	0.958335
O7	H11	0.990000
O9	H10	0.957932
O9	H12	0.989428
O13	H14	0.962727
O15	H16	0.990158
O17	H18	0.990624

Total SCF energy

	Value	Units
Total Energy	-457.67483179	Eh
Nuclear Repulsion	285.19854578	Eh
Electronic Energy	-742.87337757	Eh
One Electron Energy	-1198.99428868	Eh
Two Electron Energy	456.12091111	Eh
Potential Energy	-912.66370751	Eh
Kinetic Energy	454.98887572	Eh
Virial Ratio	2.00590334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73124	-0.12684	0.60440
y	0.40548	-0.01352	0.39196
z	-1.06987	0.18606	-0.88381
μ [Debye]			2.89814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67483179	Eh
Dispersion correction	-0.00520584	Eh
Final Single Point Energy	-457.63525346	Eh
Nuclear Repulsion	285.19854578	Eh

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