/6H2O/6Agua-solo/gas CONF18

Title:	/6H2O/6Agua-solo/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499026
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 CONF18_orca
O	-1.254908	-1.019975	-0.730626
H	-1.557560	-0.074389	-0.781544
H	-2.043052	-1.561907	-0.785837
H	-1.207563	2.321876	2.299414
H	-0.247987	-0.729128	1.124334
H	0.218919	-1.486090	-1.529469
O	-2.018668	1.496323	-0.685719
H	-1.677766	2.061742	-1.380955
O	2.590053	-0.688211	0.187351
H	2.145253	-1.038498	-0.614142
H	-1.598480	1.827306	0.151404
H	3.112877	-1.415802	0.528165
O	0.355801	-0.246965	1.702289
H	1.226559	-0.336006	1.258451
O	-0.707153	2.169141	1.496113
H	-0.219635	1.316839	1.639209
O	1.119408	-1.665121	-1.872274
H	1.188229	-1.184271	-2.697564

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	0.994145
O1	H3	0.958076
H4	O15	0.958661
H5	O13	0.964921
H6	O17	0.980024
O7	H11	0.993420
O7	H8	0.958784
O9	H10	0.981295
O9	H12	0.958586
O13	H14	0.981397
O15	H16	0.992254
O17	H18	0.957631

Total SCF energy

	Value	Units
Total Energy	-457.67994800	Eh
Nuclear Repulsion	289.51670936	Eh
Electronic Energy	-747.19665735	Eh
One Electron Energy	-1207.62472569	Eh
Two Electron Energy	460.42806834	Eh
Potential Energy	-912.65600475	Eh
Kinetic Energy	454.97605676	Eh
Virial Ratio	2.00594293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69025	0.04991	-0.64035
y	-0.32355	0.05369	-0.26986
z	-0.81805	0.05394	-0.76411
μ [Debye]			2.62524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.679948	Eh
Dispersion correction	-0.0054767	Eh
Final Single Point Energy	-457.63869685	Eh
Nuclear Repulsion	289.51670936	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF18_orca
O	-1.257734	-1.016565	-0.732201
H	-1.563534	-0.071676	-0.782313
H	-2.044065	-1.562171	-0.783340
H	-1.202773	2.324525	2.294276
H	-0.246531	-0.729275	1.118964
H	0.219908	-1.487189	-1.531384
O	-2.023600	1.496344	-0.683618
H	-1.683365	2.062373	-1.378516
O	2.593497	-0.689144	0.189201
H	2.149557	-1.040073	-0.612373
H	-1.603163	1.825930	0.153753
H	3.113062	-1.417578	0.531959
O	0.355172	-0.248575	1.700785
H	1.227391	-0.337265	1.260394
O	-0.702990	2.168266	1.491678
H	-0.219014	1.314345	1.638071
O	1.120781	-1.665373	-1.871833
H	1.191727	-1.180036	-2.694898

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	0.994404
O1	H3	0.958445
H4	O15	0.958313
H5	O13	0.965212
H6	O17	0.979401
O7	H11	0.993270
O7	H8	0.958662
O9	H10	0.981201
O9	H12	0.958148
O13	H14	0.981110
O15	H16	0.992393
O17	H18	0.958134

Total SCF energy

	Value	Units
Total Energy	-457.67994611	Eh
Nuclear Repulsion	289.48342638	Eh
Electronic Energy	-747.16337249	Eh
One Electron Energy	-1207.55834987	Eh
Two Electron Energy	460.39497739	Eh
Potential Energy	-912.65718900	Eh
Kinetic Energy	454.97724290	Eh
Virial Ratio	2.00594030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69173	0.05223	-0.63951
y	-0.32295	0.05500	-0.26795
z	-0.81025	0.05315	-0.75710
μ [Debye]			2.60948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67994611	Eh
Dispersion correction	-0.00547519	Eh
Final Single Point Energy	-457.63870657	Eh
Nuclear Repulsion	289.48342638	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF18_orca
O	-1.263490	-1.010004	-0.733420
H	-1.573298	-0.065526	-0.782050
H	-2.047015	-1.560548	-0.778711
H	-1.190647	2.323800	2.289088
H	-0.245883	-0.727506	1.105959
H	0.224026	-1.484879	-1.533385
O	-2.038064	1.496512	-0.677094
H	-1.705595	2.060469	-1.377335
O	2.602244	-0.693380	0.195749
H	2.157241	-1.042684	-0.605585
H	-1.605592	1.826754	0.153888
H	3.115348	-1.425360	0.539975
O	0.352403	-0.252962	1.697185
H	1.226913	-0.338131	1.261658
O	-0.695988	2.166364	1.483843
H	-0.213382	1.310760	1.628175
O	1.124714	-1.665168	-1.870481
H	1.200387	-1.171651	-2.688827

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	0.995181
O1	H3	0.958677
H4	O15	0.958067
H5	O13	0.965757
H6	O17	0.978456
O7	H11	0.993289
O7	H8	0.958603
O9	H10	0.980906
O9	H12	0.957895
O13	H14	0.980666
O15	H16	0.992874
O17	H18	0.958632

Total SCF energy

	Value	Units
Total Energy	-457.67995265	Eh
Nuclear Repulsion	289.37594879	Eh
Electronic Energy	-747.05590143	Eh
One Electron Energy	-1207.33396681	Eh
Two Electron Energy	460.27806538	Eh
Potential Energy	-912.65648728	Eh
Kinetic Energy	454.97653463	Eh
Virial Ratio	2.00594188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68348	0.05338	-0.63010
y	-0.31399	0.05450	-0.25949
z	-0.81464	0.05506	-0.75959
μ [Debye]			2.59380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67995265	Eh
Dispersion correction	-0.00547415	Eh
Final Single Point Energy	-457.63872057	Eh
Nuclear Repulsion	289.37594879	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF18_orca
O	-1.267289	-1.002652	-0.735946
H	-1.586658	-0.060495	-0.780063
H	-2.046145	-1.560304	-0.769941
H	-1.174719	2.328940	2.281693
H	-0.246656	-0.726806	1.089287
H	0.229475	-1.480576	-1.534047
O	-2.055944	1.497092	-0.670663
H	-1.735832	2.062681	-1.375652
O	2.613080	-0.699835	0.203756
H	2.167148	-1.047289	-0.597198
H	-1.611254	1.827438	0.154655
H	3.119094	-1.435978	0.550919
O	0.348273	-0.256992	1.688078
H	1.227584	-0.348661	1.264193
O	-0.686735	2.165368	1.473081
H	-0.209194	1.306649	1.617821
O	1.130562	-1.660890	-1.868798
H	1.209528	-1.160833	-2.682514

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	0.995792
O1	H3	0.958513
H4	O15	0.958508
H5	O13	0.966031
H6	O17	0.978023
O7	H11	0.993996
O7	H8	0.958839
O9	H10	0.980361
O9	H12	0.958373
O13	H14	0.980444
O15	H16	0.993173
O17	H18	0.958346

Total SCF energy

	Value	Units
Total Energy	-457.67998899	Eh
Nuclear Repulsion	289.30332460	Eh
Electronic Energy	-746.98331359	Eh
One Electron Energy	-1207.18848806	Eh
Two Electron Energy	460.20517447	Eh
Potential Energy	-912.65377921	Eh
Kinetic Energy	454.97379022	Eh
Virial Ratio	2.00594803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68380	0.05647	-0.62733
y	-0.31581	0.05568	-0.26013
z	-0.79895	0.05104	-0.74792
μ [Debye]			2.56784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67998899	Eh
Dispersion correction	-0.0054728	Eh
Final Single Point Energy	-457.6387296	Eh
Nuclear Repulsion	289.3033246	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF18_orca
O	-1.267615	-0.996730	-0.736281
H	-1.594234	-0.056970	-0.780322
H	-2.043136	-1.559027	-0.760518
H	-1.155585	2.337984	2.272774
H	-0.248754	-0.724639	1.070453
H	0.234597	-1.472775	-1.533405
O	-2.076704	1.496178	-0.663512
H	-1.773490	2.067439	-1.371803
O	2.622826	-0.713291	0.216741
H	2.179623	-1.051748	-0.589270
H	-1.622362	1.827164	0.156961
H	3.124199	-1.454208	0.561019
O	0.343910	-0.262660	1.677746
H	1.226647	-0.354107	1.261532
O	-0.676960	2.164130	1.460152
H	-0.205347	1.302282	1.607076
O	1.136678	-1.653088	-1.865152
H	1.220015	-1.149082	-2.675500

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	0.995876
O1	H3	0.958227
H4	O15	0.958990
H5	O13	0.966168
H6	O17	0.977916
O7	H11	0.994562
O7	H8	0.959142
O9	H10	0.980120
O9	H12	0.958572
O13	H14	0.980215
O15	H16	0.993372
O17	H18	0.957931

Total SCF energy

	Value	Units
Total Energy	-457.68009558	Eh
Nuclear Repulsion	289.32449011	Eh
Electronic Energy	-747.00458569	Eh
One Electron Energy	-1207.23411936	Eh
Two Electron Energy	460.22953367	Eh
Potential Energy	-912.65156404	Eh
Kinetic Energy	454.97146845	Eh
Virial Ratio	2.00595340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68428	0.05718	-0.62711
y	-0.29696	0.05022	-0.24673
z	-0.79939	0.04814	-0.75125
μ [Debye]			2.56522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68009558	Eh
Dispersion correction	-0.00547489	Eh
Final Single Point Energy	-457.63873777	Eh
Nuclear Repulsion	289.32449011	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF18_orca
O	-1.264393	-0.993620	-0.737642
H	-1.596180	-0.056285	-0.782335
H	-2.037970	-1.558928	-0.754480
H	-1.139404	2.343745	2.267891
H	-0.249702	-0.723476	1.060413
H	0.238654	-1.463670	-1.531434
O	-2.094124	1.494641	-0.657698
H	-1.807941	2.071546	-1.368391
O	2.628592	-0.726486	0.226931
H	2.186428	-1.059120	-0.582117
H	-1.631269	1.827477	0.156988
H	3.126124	-1.470267	0.569737
O	0.341716	-0.263437	1.669968
H	1.228167	-0.364536	1.263352
O	-0.672306	2.165809	1.449768
H	-0.199879	1.303815	1.592924
O	1.141110	-1.642985	-1.863036
H	1.226677	-1.137373	-2.672129

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	0.995328
O1	H3	0.958268
H4	O15	0.958732
H5	O13	0.965903
H6	O17	0.978029
O7	H11	0.994348
O7	H8	0.959064
O9	H10	0.980160
O9	H12	0.958261
O13	H14	0.980486
O15	H16	0.993335
O17	H18	0.957913

Total SCF energy

	Value	Units
Total Energy	-457.68018244	Eh
Nuclear Repulsion	289.36970570	Eh
Electronic Energy	-747.04988813	Eh
One Electron Energy	-1207.32950557	Eh
Two Electron Energy	460.27961744	Eh
Potential Energy	-912.65389900	Eh
Kinetic Energy	454.97371657	Eh
Virial Ratio	2.00594862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68044	0.05544	-0.62501
y	-0.29542	0.04715	-0.24827
z	-0.79587	0.04478	-0.75109
μ [Debye]			2.56257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68018244	Eh
Dispersion correction	-0.00547645	Eh
Final Single Point Energy	-457.63874455	Eh
Nuclear Repulsion	289.3697057	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF18_orca
O	-1.261445	-0.992665	-0.742149
H	-1.601048	-0.058366	-0.782284
H	-2.031585	-1.563068	-0.753971
H	-1.125273	2.352657	2.262686
H	-0.247807	-0.720090	1.056885
H	0.242499	-1.452989	-1.530714
O	-2.109107	1.492308	-0.653297
H	-1.839237	2.074926	-1.365266
O	2.633254	-0.741098	0.236034
H	2.189086	-1.064417	-0.576059
H	-1.638053	1.826478	0.155661
H	3.123147	-1.491300	0.576261
O	0.344505	-0.262359	1.667427
H	1.231042	-0.367904	1.262891
O	-0.668113	2.167459	1.440875
H	-0.196780	1.305138	1.585053
O	1.145159	-1.633016	-1.861977
H	1.234052	-1.124847	-2.669345

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	0.994915
O1	H3	0.958444
H4	O15	0.958471
H5	O13	0.965978
H6	O17	0.978233
O7	H11	0.993969
O7	H8	0.958735
O9	H10	0.980467
O9	H12	0.958412
O13	H14	0.980172
O15	H16	0.993247
O17	H18	0.958113

Total SCF energy

	Value	Units
Total Energy	-457.68020017	Eh
Nuclear Repulsion	289.32117252	Eh
Electronic Energy	-747.00137269	Eh
One Electron Energy	-1207.23247744	Eh
Two Electron Energy	460.23110474	Eh
Potential Energy	-912.65495595	Eh
Kinetic Energy	454.97475578	Eh
Virial Ratio	2.00594636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68958	0.05539	-0.63419
y	-0.28720	0.04372	-0.24348
z	-0.79243	0.04202	-0.75041
μ [Debye]			2.57287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68020017	Eh
Dispersion correction	-0.00547486	Eh
Final Single Point Energy	-457.63874791	Eh
Nuclear Repulsion	289.32117252	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF18_orca
O	-1.261445	-0.992665	-0.742149
H	-1.601048	-0.058366	-0.782284
H	-2.031585	-1.563068	-0.753971
H	-1.125273	2.352657	2.262686
H	-0.247807	-0.720090	1.056885
H	0.242499	-1.452989	-1.530714
O	-2.109107	1.492308	-0.653297
H	-1.839237	2.074926	-1.365266
O	2.633254	-0.741098	0.236034
H	2.189086	-1.064417	-0.576059
H	-1.638053	1.826478	0.155661
H	3.123147	-1.491300	0.576261
O	0.344505	-0.262359	1.667427
H	1.231042	-0.367904	1.262891
O	-0.668113	2.167459	1.440875
H	-0.196780	1.305138	1.585053
O	1.145159	-1.633016	-1.861977
H	1.234052	-1.124847	-2.669345

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	0.994915
O1	H3	0.958444
H4	O15	0.958471
H5	O13	0.965978
H6	O17	0.978233
O7	H11	0.993969
O7	H8	0.958735
O9	H10	0.980467
O9	H12	0.958412
O13	H14	0.980172
O15	H16	0.993247
O17	H18	0.958113

Total SCF energy

	Value	Units
Total Energy	-457.68019853	Eh
Nuclear Repulsion	289.32117252	Eh
Electronic Energy	-747.00137105	Eh
One Electron Energy	-1207.23237849	Eh
Two Electron Energy	460.23100744	Eh
Potential Energy	-912.65485273	Eh
Kinetic Energy	454.97465420	Eh
Virial Ratio	2.00594658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68958	0.05546	-0.63412
y	-0.28720	0.04377	-0.24342
z	-0.79243	0.04197	-0.75046
μ [Debye]			2.57282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68019853	Eh
Dispersion correction	-0.00547486	Eh
Final Single Point Energy	-457.63874627	Eh
Nuclear Repulsion	289.32117252	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