/6H2O/6Agua-solo/gas CONF6

Title:	/6H2O/6Agua-solo/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499103
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF6_orca
O	-1.203287	-1.149992	0.795997
H	-1.967024	-1.692848	0.997919
H	-1.460014	-0.213875	1.016484
H	-1.315458	2.608075	-1.666554
H	-0.554518	-0.725130	-1.150367
H	0.432707	-1.508362	1.325759
O	-1.804239	1.367240	1.227229
H	-1.293804	1.755535	1.940940
O	2.449988	-0.618823	-0.804368
H	2.169044	-0.995543	0.056476
H	-1.459859	1.786201	0.394680
H	2.846103	0.229194	-0.595530
O	-0.069335	-0.201692	-1.801239
H	0.873960	-0.361759	-1.586962
O	-0.725919	2.226635	-1.014310
H	-0.433564	1.351883	-1.387195
O	1.389468	-1.626974	1.494771
H	1.529337	-2.573147	1.555497

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	0.958519
O1	H3	0.995409
H4	O15	0.958371
H5	O13	0.965932
H6	O17	0.978788
O7	H11	0.993611
O7	H8	0.959531
O9	H12	0.958986
O9	H10	0.980765
O13	H14	0.980480
O15	H16	0.994840
O17	H18	0.958381

Total SCF energy

	Value	Units
Total Energy	-457.68006577	Eh
Nuclear Repulsion	292.03675277	Eh
Electronic Energy	-749.71681854	Eh
One Electron Energy	-1212.60186265	Eh
Two Electron Energy	462.88504411	Eh
Potential Energy	-912.65716064	Eh
Kinetic Energy	454.97709487	Eh
Virial Ratio	2.00594089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58801	0.04767	-0.54034
y	-0.27681	0.02572	-0.25109
z	0.91975	-0.05726	0.86248
μ [Debye]			2.66452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68006577	Eh
Dispersion correction	-0.00557273	Eh
Final Single Point Energy	-457.63869528	Eh
Nuclear Repulsion	292.03675277	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF6_orca
O	-1.202678	-1.150480	0.794129
H	-1.964451	-1.695019	0.998430
H	-1.456095	-0.214415	1.021373
H	-1.315498	2.609998	-1.670836
H	-0.554384	-0.722319	-1.152009
H	0.435438	-1.506312	1.333890
O	-1.804443	1.364648	1.227098
H	-1.300486	1.760044	1.940522
O	2.447223	-0.619482	-0.805825
H	2.169957	-0.997728	0.055230
H	-1.462273	1.785052	0.394891
H	2.851306	0.223898	-0.596335
O	-0.069609	-0.198673	-1.802922
H	0.873970	-0.357251	-1.587190
O	-0.728928	2.229042	-1.015715
H	-0.435146	1.355501	-1.388897
O	1.392886	-1.631607	1.495307
H	1.526794	-2.578280	1.558081

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	0.958415
O1	H3	0.996031
H4	O15	0.958319
H5	O13	0.965867
H6	O17	0.979010
O7	H11	0.993171
O7	H8	0.958793
O9	H12	0.958363
O9	H10	0.980491
O13	H14	0.980831
O15	H16	0.994307
O17	H18	0.958155

Total SCF energy

	Value	Units
Total Energy	-457.68005066	Eh
Nuclear Repulsion	291.94416733	Eh
Electronic Energy	-749.62421799	Eh
One Electron Energy	-1212.42620169	Eh
Two Electron Energy	462.80198371	Eh
Potential Energy	-912.66011822	Eh
Kinetic Energy	454.98006756	Eh
Virial Ratio	2.00593429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58246	0.04856	-0.53390
y	-0.26946	0.02544	-0.24402
z	0.93475	-0.05788	0.87687
μ [Debye]			2.68216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68005066	Eh
Dispersion correction	-0.00556691	Eh
Final Single Point Energy	-457.63871219	Eh
Nuclear Repulsion	291.94416733	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF6_orca
O	-1.200356	-1.149585	0.799314
H	-1.959758	-1.699360	0.997899
H	-1.460917	-0.213823	1.020714
H	-1.317137	2.612676	-1.676203
H	-0.554838	-0.717325	-1.154293
H	0.440522	-1.510807	1.335785
O	-1.804808	1.363552	1.227866
H	-1.306552	1.767761	1.939904
O	2.444715	-0.622066	-0.807366
H	2.169723	-1.002697	0.053108
H	-1.466973	1.784089	0.394532
H	2.858543	0.215880	-0.596140
O	-0.069192	-0.193659	-1.804514
H	0.874088	-0.353021	-1.586851
O	-0.733322	2.233667	-1.017458
H	-0.437186	1.361001	-1.389803
O	1.397136	-1.636497	1.499833
H	1.529888	-2.583171	1.562890

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	0.958321
O1	H3	0.996273
H4	O15	0.958349
H5	O13	0.965850
H6	O17	0.978683
O7	H11	0.992688
O7	H8	0.958458
O9	H12	0.958135
O9	H10	0.980263
O13	H14	0.981097
O15	H16	0.993923
O17	H18	0.958014

Total SCF energy

	Value	Units
Total Energy	-457.67997498	Eh
Nuclear Repulsion	291.73710649	Eh
Electronic Energy	-749.41708147	Eh
One Electron Energy	-1212.01793951	Eh
Two Electron Energy	462.60085804	Eh
Potential Energy	-912.66034284	Eh
Kinetic Energy	454.98036785	Eh
Virial Ratio	2.00593346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58177	0.05194	-0.52984
y	-0.27436	0.02948	-0.24488
z	0.92075	-0.05362	0.86713
μ [Debye]			2.65688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67997498	Eh
Dispersion correction	-0.00555702	Eh
Final Single Point Energy	-457.63872244	Eh
Nuclear Repulsion	291.73710649	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF6_orca
O	-1.198032	-1.148692	0.799832
H	-1.958113	-1.697338	0.998754
H	-1.455361	-0.213161	1.024787
H	-1.320520	2.613717	-1.678524
H	-0.554196	-0.714516	-1.154163
H	0.442728	-1.514551	1.333764
O	-1.808917	1.363662	1.225882
H	-1.313244	1.769244	1.939566
O	2.445175	-0.626246	-0.807939
H	2.169590	-1.006357	0.052508
H	-1.470618	1.785496	0.393567
H	2.862133	0.210596	-0.596862
O	-0.068298	-0.190775	-1.804110
H	0.874654	-0.351117	-1.586312
O	-0.736516	2.236917	-1.018583
H	-0.437352	1.364448	-1.389477
O	1.398516	-1.638983	1.501655
H	1.531943	-2.585727	1.564868

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	0.958283
O1	H3	0.996013
H4	O15	0.958416
H5	O13	0.965833
H6	O17	0.978367
O7	H11	0.992541
O7	H8	0.958923
O9	H12	0.958495
O9	H10	0.980204
O13	H14	0.980971
O15	H16	0.994114
O17	H18	0.958187

Total SCF energy

	Value	Units
Total Energy	-457.67996971	Eh
Nuclear Repulsion	291.63401609	Eh
Electronic Energy	-749.31398580	Eh
One Electron Energy	-1211.81206583	Eh
Two Electron Energy	462.49808003	Eh
Potential Energy	-912.65908620	Eh
Kinetic Energy	454.97911649	Eh
Virial Ratio	2.00593621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57617	0.05038	-0.52579
y	-0.27554	0.02939	-0.24615
z	0.92309	-0.05417	0.86892
μ [Debye]			2.65623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67996971	Eh
Dispersion correction	-0.00555369	Eh
Final Single Point Energy	-457.63872746	Eh
Nuclear Repulsion	291.63401609	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF6_orca
O	-1.192892	-1.147741	0.802073
H	-1.953729	-1.696228	0.998577
H	-1.452314	-0.212656	1.024766
H	-1.326452	2.616422	-1.679693
H	-0.552838	-0.710046	-1.152453
H	0.446220	-1.513998	1.338611
O	-1.815060	1.364702	1.223459
H	-1.321177	1.771082	1.938378
O	2.446949	-0.633287	-0.809118
H	2.172393	-1.012725	0.051874
H	-1.477060	1.788000	0.391807
H	2.867658	0.202146	-0.598678
O	-0.066723	-0.186315	-1.802191
H	0.875876	-0.348997	-1.585645
O	-0.741235	2.241332	-1.019815
H	-0.439592	1.369294	-1.390002
O	1.402288	-1.643434	1.501333
H	1.531249	-2.590936	1.565917

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	0.958293
O1	H3	0.995628
H4	O15	0.958442
H5	O13	0.965796
H6	O17	0.978416
O7	H11	0.992507
O7	H8	0.959257
O9	H12	0.958764
O9	H10	0.980133
O13	H14	0.980740
O15	H16	0.994222
O17	H18	0.958416

Total SCF energy

	Value	Units
Total Energy	-457.67996912	Eh
Nuclear Repulsion	291.49459471	Eh
Electronic Energy	-749.17456384	Eh
One Electron Energy	-1211.53533705	Eh
Two Electron Energy	462.36077322	Eh
Potential Energy	-912.65742251	Eh
Kinetic Energy	454.97745339	Eh
Virial Ratio	2.00593989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57967	0.05026	-0.52941
y	-0.27398	0.02766	-0.24632
z	0.92556	-0.05467	0.87089
μ [Debye]			2.66514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67996912	Eh
Dispersion correction	-0.00554866	Eh
Final Single Point Energy	-457.63873283	Eh
Nuclear Repulsion	291.49459471	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF6_orca
O	-1.186050	-1.144852	0.805059
H	-1.946616	-1.694591	0.999255
H	-1.449743	-0.210728	1.025485
H	-1.336624	2.619254	-1.683410
H	-0.549382	-0.703066	-1.148781
H	0.452469	-1.516401	1.341185
O	-1.825127	1.366737	1.220714
H	-1.335778	1.776925	1.936215
O	2.450079	-0.644905	-0.811762
H	2.176420	-1.025365	0.049180
H	-1.487668	1.791327	0.389670
H	2.878730	0.185913	-0.599962
O	-0.064226	-0.178082	-1.798108
H	0.878444	-0.344119	-1.584569
O	-0.751026	2.248373	-1.021511
H	-0.441905	1.378391	-1.389822
O	1.408351	-1.650165	1.502386
H	1.533200	-2.598036	1.567961

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	0.958324
O1	H3	0.995344
H4	O15	0.958430
H5	O13	0.965717
H6	O17	0.978565
O7	H11	0.992366
O7	H8	0.958988
O9	H12	0.958572
O9	H10	0.980235
O13	H14	0.980711
O15	H16	0.994021
O17	H18	0.958304

Total SCF energy

	Value	Units
Total Energy	-457.67995721	Eh
Nuclear Repulsion	291.25631311	Eh
Electronic Energy	-748.93627031	Eh
One Electron Energy	-1211.06071345	Eh
Two Electron Energy	462.12444314	Eh
Potential Energy	-912.65717621	Eh
Kinetic Energy	454.97721900	Eh
Virial Ratio	2.00594038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57637	0.04941	-0.52696
y	-0.27860	0.02752	-0.25108
z	0.92296	-0.05387	0.86909
μ [Debye]			2.66108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67995721	Eh
Dispersion correction	-0.00553976	Eh
Final Single Point Energy	-457.63873832	Eh
Nuclear Repulsion	291.25631311	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF6_orca
O	-1.182673	-1.142145	0.807094
H	-1.942931	-1.692940	0.999665
H	-1.449280	-0.208517	1.026123
H	-1.343586	2.620839	-1.684253
H	-0.546078	-0.697543	-1.145153
H	0.456674	-1.517168	1.341115
O	-1.831809	1.368064	1.219571
H	-1.345364	1.782719	1.934269
O	2.454567	-0.653282	-0.813845
H	2.178663	-1.032030	0.047144
H	-1.495719	1.792339	0.387793
H	2.888540	0.174436	-0.601673
O	-0.060628	-0.173384	-1.794989
H	0.881806	-0.341521	-1.582319
O	-0.757550	2.251764	-1.021822
H	-0.446676	1.382376	-1.389089
O	1.412137	-1.654616	1.501635
H	1.533442	-2.602783	1.567907

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	0.958358
O1	H3	0.995346
H4	O15	0.958368
H5	O13	0.965759
H6	O17	0.978554
O7	H11	0.992381
O7	H8	0.958833
O9	H12	0.958367
O9	H10	0.980242
O13	H14	0.980653
O15	H16	0.993662
O17	H18	0.958190

Total SCF energy

	Value	Units
Total Energy	-457.67995201	Eh
Nuclear Repulsion	291.10833087	Eh
Electronic Energy	-748.78828287	Eh
One Electron Energy	-1210.76264201	Eh
Two Electron Energy	461.97435914	Eh
Potential Energy	-912.65819334	Eh
Kinetic Energy	454.97824133	Eh
Virial Ratio	2.00593811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58149	0.05043	-0.53106
y	-0.27684	0.02763	-0.24921
z	0.92079	-0.05297	0.86782
μ [Debye]			2.66250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67995201	Eh
Dispersion correction	-0.00553478	Eh
Final Single Point Energy	-457.63873875	Eh
Nuclear Repulsion	291.10833087	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF6_orca
O	-1.182673	-1.142145	0.807094
H	-1.942931	-1.692940	0.999665
H	-1.449280	-0.208517	1.026123
H	-1.343586	2.620839	-1.684253
H	-0.546078	-0.697543	-1.145153
H	0.456674	-1.517168	1.341115
O	-1.831809	1.368064	1.219571
H	-1.345364	1.782719	1.934269
O	2.454567	-0.653282	-0.813845
H	2.178663	-1.032030	0.047144
H	-1.495719	1.792339	0.387793
H	2.888540	0.174436	-0.601673
O	-0.060628	-0.173384	-1.794989
H	0.881806	-0.341521	-1.582319
O	-0.757550	2.251764	-1.021822
H	-0.446676	1.382376	-1.389089
O	1.412137	-1.654616	1.501635
H	1.533442	-2.602783	1.567907

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	0.958358
O1	H3	0.995346
H4	O15	0.958368
H5	O13	0.965759
H6	O17	0.978554
O7	H11	0.992381
O7	H8	0.958833
O9	H12	0.958367
O9	H10	0.980242
O13	H14	0.980653
O15	H16	0.993662
O17	H18	0.958190

Total SCF energy

	Value	Units
Total Energy	-457.67995653	Eh
Nuclear Repulsion	291.10833087	Eh
Electronic Energy	-748.78828740	Eh
One Electron Energy	-1210.76288885	Eh
Two Electron Energy	461.97460146	Eh
Potential Energy	-912.65848469	Eh
Kinetic Energy	454.97852816	Eh
Virial Ratio	2.00593749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58149	0.05047	-0.53102
y	-0.27684	0.02759	-0.24925
z	0.92079	-0.05297	0.86782
μ [Debye]			2.66248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67995653	Eh
Dispersion correction	-0.00553478	Eh
Final Single Point Energy	-457.63874327	Eh
Nuclear Repulsion	291.10833087	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges