/4H2O/4H2O-solo/gas CONF2_orca

Title:	/4H2O/4H2O-solo/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499080
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8O4
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]

12
/4H2O/4H2O-solo/gas CONF2_orca
O	1.909740	0.054159	0.000141
H	1.322873	-0.726592	0.095773
H	2.424208	-0.089381	-0.795512
H	-0.084749	-2.464102	-0.772625
O	-1.909829	-0.054255	0.000126
H	-1.323063	0.726496	-0.095753
O	-0.046374	1.912431	-0.000138
H	0.727863	1.308605	-0.032963
H	-2.423464	0.089105	0.796397
H	0.084702	2.464112	0.772405
O	0.046431	-1.912317	-0.000154
H	-0.727860	-1.308511	0.032661

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	0.981392
O1	H3	0.958303
H4	O11	0.958325
O5	H9	0.958343
O5	H6	0.981356
O7	H10	0.958309
O7	H8	0.982408
O11	H12	0.982438

Total SCF energy

	Value	Units
Total Energy	-305.10970217	Eh
Nuclear Repulsion	143.29880494	Eh
Electronic Energy	-448.40850712	Eh
One Electron Energy	-705.65389942	Eh
Two Electron Energy	257.24539230	Eh
Potential Energy	-608.44849911	Eh
Kinetic Energy	303.33879694	Eh
Virial Ratio	2.00583804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00048	-0.00019	0.00029
y	-0.00025	-0.00004	-0.00029
z	0.00036	-0.00008	0.00028
μ [Debye]			0.00125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.10970217	Eh
Dispersion correction	-0.00309651	Eh
Final Single Point Energy	-305.08418084	Eh
Nuclear Repulsion	143.29880494	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF2_orca
O	1.907962	0.038637	0.015318
H	1.344896	-0.768827	0.037655
H	2.439262	-0.041062	-0.780519
H	-0.076129	-2.456081	-0.758642
O	-1.908029	-0.038732	-0.015020
H	-1.345021	0.768733	-0.037725
O	-0.026686	1.911629	-0.023861
H	0.759454	1.321579	-0.041218
H	-2.438549	0.040859	0.781354
H	0.076058	2.456126	0.758394
O	0.026703	-1.911585	0.023608
H	-0.759445	-1.321528	0.041040

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	0.984652
O1	H3	0.960202
H4	O11	0.958627
O5	H9	0.960207
O5	H6	0.984628
O7	H10	0.958622
O7	H8	0.983095
O11	H12	0.983107

Total SCF energy

	Value	Units
Total Energy	-305.11037197	Eh
Nuclear Repulsion	143.18603238	Eh
Electronic Energy	-448.29640435	Eh
One Electron Energy	-705.47687404	Eh
Two Electron Energy	257.18046969	Eh
Potential Energy	-608.43707455	Eh
Kinetic Energy	303.32670258	Eh
Virial Ratio	2.00588036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00052	-0.00017	0.00035
y	-0.00008	-0.00003	-0.00011
z	0.00021	-0.00005	0.00016
μ [Debye]			0.00102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11037197	Eh
Dispersion correction	-0.00308006	Eh
Final Single Point Energy	-305.08491647	Eh
Nuclear Repulsion	143.18603238	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF2_orca
O	1.912142	0.039222	0.017069
H	1.331424	-0.754035	0.042934
H	2.431800	-0.047038	-0.783457
H	-0.076020	-2.450782	-0.761208
O	-1.912198	-0.039303	-0.016759
H	-1.331512	0.753956	-0.042938
O	-0.027513	1.912838	-0.025318
H	0.752537	1.313552	-0.039447
H	-2.431152	0.046826	0.784242
H	0.075986	2.450853	0.760924
O	0.027523	-1.912808	0.025061
H	-0.752543	-1.313533	0.039276

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	0.983442
O1	H3	0.958294
H4	O11	0.958309
O5	H9	0.958297
O5	H6	0.983433
O7	H10	0.958305
O7	H8	0.983779
O11	H12	0.983786

Total SCF energy

	Value	Units
Total Energy	-305.11047321	Eh
Nuclear Repulsion	143.18241234	Eh
Electronic Energy	-448.29288555	Eh
One Electron Energy	-705.42260780	Eh
Two Electron Energy	257.12972225	Eh
Potential Energy	-608.44617951	Eh
Kinetic Energy	303.33570630	Eh
Virial Ratio	2.00585083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00051	-0.00014	0.00037
y	-0.00008	-0.00001	-0.00009
z	0.00018	-0.00004	0.00014
μ [Debye]			0.00102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11047321	Eh
Dispersion correction	-0.00308919	Eh
Final Single Point Energy	-305.08502838	Eh
Nuclear Repulsion	143.18241234	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF2_orca
O	1.909857	0.038637	0.017051
H	1.331985	-0.756035	0.048985
H	2.427000	-0.046088	-0.785112
H	-0.074961	-2.445548	-0.761920
O	-1.909881	-0.038712	-0.016717
H	-1.332046	0.755976	-0.048921
O	-0.028408	1.909292	-0.025566
H	0.753955	1.312498	-0.040890
H	-2.426450	0.045904	0.785828
H	0.074950	2.445652	0.761575
O	0.028417	-1.909316	0.025309
H	-0.753943	-1.312514	0.040756

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	0.983087
O1	H3	0.958165
H4	O11	0.958103
O5	H9	0.958166
O5	H6	0.983087
O7	H10	0.958100
O7	H8	0.984119
O11	H12	0.984123

Total SCF energy

	Value	Units
Total Energy	-305.11055073	Eh
Nuclear Repulsion	143.34084062	Eh
Electronic Energy	-448.45139135	Eh
One Electron Energy	-705.74411881	Eh
Two Electron Energy	257.29272745	Eh
Potential Energy	-608.45122189	Eh
Kinetic Energy	303.34067116	Eh
Virial Ratio	2.00583463

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00043	-0.00010	0.00033
y	0.00003	-0.00001	0.00002
z	0.00012	-0.00003	0.00009
μ [Debye]			0.00088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11055073	Eh
Dispersion correction	-0.00309397	Eh
Final Single Point Energy	-305.08503934	Eh
Nuclear Repulsion	143.34084062	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF2_orca
O	1.909026	0.037066	0.018772
H	1.329999	-0.757888	0.048186
H	2.423718	-0.042078	-0.785783
H	-0.073040	-2.439401	-0.761303
O	-1.909024	-0.037130	-0.018408
H	-1.330000	0.757820	-0.048063
O	-0.026928	1.906909	-0.029406
H	0.754461	1.307977	-0.040675
H	-2.423276	0.041951	0.786430
H	0.073061	2.439546	0.760899
O	0.026932	-1.906981	0.029152
H	-0.754453	-1.308045	0.040578

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	0.983915
O1	H3	0.958374
H4	O11	0.958272
O5	H9	0.958370
O5	H6	0.983918
O7	H10	0.958270
O7	H8	0.984589
O11	H12	0.984590

Total SCF energy

	Value	Units
Total Energy	-305.11061936	Eh
Nuclear Repulsion	143.43971340	Eh
Electronic Energy	-448.55033276	Eh
One Electron Energy	-705.93660313	Eh
Two Electron Energy	257.38627037	Eh
Potential Energy	-608.44792804	Eh
Kinetic Energy	303.33730867	Eh
Virial Ratio	2.00584600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00038	-0.00006	0.00033
y	0.00013	-0.00001	0.00012
z	0.00004	-0.00001	0.00003
μ [Debye]			0.00089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11061936	Eh
Dispersion correction	-0.00309934	Eh
Final Single Point Energy	-305.08504414	Eh
Nuclear Repulsion	143.4397134	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF2_orca
O	1.909026	0.037066	0.018772
H	1.329999	-0.757888	0.048186
H	2.423718	-0.042078	-0.785783
H	-0.073040	-2.439401	-0.761303
O	-1.909024	-0.037130	-0.018408
H	-1.330000	0.757820	-0.048063
O	-0.026928	1.906909	-0.029406
H	0.754461	1.307977	-0.040675
H	-2.423276	0.041951	0.786430
H	0.073061	2.439546	0.760899
O	0.026932	-1.906981	0.029152
H	-0.754453	-1.308045	0.040578

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	0.983915
O1	H3	0.958374
H4	O11	0.958272
O5	H9	0.958370
O5	H6	0.983918
O7	H10	0.958270
O7	H8	0.984589
O11	H12	0.984590

Total SCF energy

	Value	Units
Total Energy	-305.11061504	Eh
Nuclear Repulsion	143.43971340	Eh
Electronic Energy	-448.55032844	Eh
One Electron Energy	-705.93633544	Eh
Two Electron Energy	257.38600700	Eh
Potential Energy	-608.44764742	Eh
Kinetic Energy	303.33703238	Eh
Virial Ratio	2.00584690

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00038	-0.00006	0.00033
y	0.00013	-0.00001	0.00012
z	0.00004	-0.00001	0.00003
μ [Debye]			0.00089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11061504	Eh
Dispersion correction	-0.00309934	Eh
Final Single Point Energy	-305.08503982	Eh
Nuclear Repulsion	143.4397134	Eh

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