/6H2O/6Agua-solo/water CONF27_orca

Title:	/6H2O/6Agua-solo/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498750
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF27_orca
O	-1.049177	-1.146986	0.614686
H	-0.188727	-1.320522	1.048714
H	-1.359038	-0.293977	0.983200
H	-0.128947	2.868708	-0.735940
H	-0.452106	-0.574390	-0.852945
H	1.614508	-2.558842	1.533693
O	-1.887302	1.387910	1.386469
H	-2.844133	1.366960	1.295062
O	2.559901	-0.669005	-0.805656
H	2.863169	-1.468751	-1.246266
H	-1.577279	1.816697	0.560670
H	1.684466	-0.482101	-1.199981
O	-0.021545	-0.128216	-1.628675
H	-0.364401	-0.574107	-2.409376
O	-0.932470	2.403233	-0.988137
H	-0.607877	1.544919	-1.325304
O	1.531634	-1.601492	1.579038
H	1.965456	-1.282956	0.758632

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	0.979219
O1	H3	0.979510
H4	O15	0.962247
H5	O13	0.993082
H6	O17	0.962000
O7	H8	0.961415
O7	H11	0.980773
O9	H12	0.978168
O9	H10	0.962134
O13	H14	0.962218
O15	H16	0.977622
O17	H18	0.981189

Solvation input


CPCM Dielectric	-0.05846008Eh
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	-457.71808764	Eh
Nuclear Repulsion	288.79042870	Eh
Electronic Energy	-746.50851634	Eh
One Electron Energy	-1206.01671479	Eh
Two Electron Energy	459.50819845	Eh
Potential Energy	-912.59578654	Eh
Kinetic Energy	454.87769890	Eh
Virial Ratio	2.00624429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16898	0.07385	0.24282
y	-1.20630	0.05803	-1.14827
z	-1.58589	-0.21174	-1.79763
μ [Debye]			5.45686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71808764	Eh
Dispersion correction	-0.00558322	Eh
Final Single Point Energy	-457.67623722	Eh
CPCM Dielectric	-0.05846008	Eh
Nuclear Repulsion	288.7904287	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF27_orca
O	-1.049479	-1.145240	0.612509
H	-0.188685	-1.322216	1.043925
H	-1.353500	-0.290368	0.981800
H	-0.132809	2.870563	-0.738424
H	-0.455514	-0.568221	-0.853015
H	1.614306	-2.557548	1.533050
O	-1.886259	1.388542	1.389604
H	-2.843351	1.362093	1.296721
O	2.563076	-0.676228	-0.803024
H	2.851300	-1.476384	-1.252571
H	-1.574366	1.814796	0.562395
H	1.691703	-0.468861	-1.198425
O	-0.016372	-0.130310	-1.628906
H	-0.359583	-0.575698	-2.410175
O	-0.934186	2.399923	-0.988661
H	-0.609458	1.539504	-1.322762
O	1.527498	-1.600724	1.580977
H	1.961817	-1.276540	0.762856

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	0.978982
O1	H3	0.979597
H4	O15	0.962458
H5	O13	0.993287
H6	O17	0.961948
O7	H8	0.961952
O7	H11	0.981450
O9	H12	0.979099
O9	H10	0.961985
O13	H14	0.962572
O15	H16	0.978464
O17	H18	0.981351

Solvation input


CPCM Dielectric	-0.05836655Eh
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	-457.71815483	Eh
Nuclear Repulsion	288.82036762	Eh
Electronic Energy	-746.53852245	Eh
One Electron Energy	-1206.06870177	Eh
Two Electron Energy	459.53017932	Eh
Potential Energy	-912.58999054	Eh
Kinetic Energy	454.87183571	Eh
Virial Ratio	2.00625741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16090	0.07606	0.23696
y	-1.18262	0.05668	-1.12594
z	-1.59782	-0.21181	-1.80962
μ [Debye]			5.45074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71815483	Eh
Dispersion correction	-0.0055876	Eh
Final Single Point Energy	-457.67626066	Eh
CPCM Dielectric	-0.05836655	Eh
Nuclear Repulsion	288.82036762	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF27_orca
O	-1.049365	-1.140945	0.606823
H	-0.189502	-1.320399	1.039093
H	-1.351995	-0.286910	0.979471
H	-0.141903	2.876090	-0.742834
H	-0.444241	-0.570912	-0.853712
H	1.610056	-2.553392	1.537542
O	-1.881910	1.389157	1.394434
H	-2.839305	1.354193	1.303218
O	2.565350	-0.680012	-0.803522
H	2.839332	-1.484962	-1.253721
H	-1.572074	1.813915	0.565126
H	1.693457	-0.466216	-1.195184
O	-0.011552	-0.126931	-1.629921
H	-0.351761	-0.573110	-2.412367
O	-0.938710	2.394616	-0.987589
H	-0.610047	1.534744	-1.320810
O	1.522185	-1.596466	1.580190
H	1.958127	-1.275376	0.761610

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	0.978992
O1	H3	0.979708
H4	O15	0.962613
H5	O13	0.993398
H6	O17	0.961898
O7	H8	0.962366
O7	H11	0.981921
O9	H12	0.979441
O9	H10	0.962128
O13	H14	0.962829
O15	H16	0.978997
O17	H18	0.981436

Solvation input


CPCM Dielectric	-0.05847349Eh
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	-457.71828064	Eh
Nuclear Repulsion	289.00449978	Eh
Electronic Energy	-746.72278042	Eh
One Electron Energy	-1206.43091261	Eh
Two Electron Energy	459.70813219	Eh
Potential Energy	-912.58612600	Eh
Kinetic Energy	454.86784536	Eh
Virial Ratio	2.00626651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15661	0.07771	0.23432
y	-1.19125	0.05468	-1.13658
z	-1.59264	-0.21163	-1.80427
μ [Debye]			5.45279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71828064	Eh
Dispersion correction	-0.00559575	Eh
Final Single Point Energy	-457.67627947	Eh
CPCM Dielectric	-0.05847349	Eh
Nuclear Repulsion	289.00449978	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF27_orca
O	-1.049365	-1.140945	0.606823
H	-0.189502	-1.320399	1.039093
H	-1.351995	-0.286910	0.979471
H	-0.141903	2.876090	-0.742834
H	-0.444241	-0.570912	-0.853712
H	1.610056	-2.553392	1.537542
O	-1.881910	1.389157	1.394434
H	-2.839305	1.354193	1.303218
O	2.565350	-0.680012	-0.803522
H	2.839332	-1.484962	-1.253721
H	-1.572074	1.813915	0.565126
H	1.693457	-0.466216	-1.195184
O	-0.011552	-0.126931	-1.629921
H	-0.351761	-0.573110	-2.412367
O	-0.938710	2.394616	-0.987589
H	-0.610047	1.534744	-1.320810
O	1.522185	-1.596466	1.580190
H	1.958127	-1.275376	0.761610

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	0.978992
O1	H3	0.979708
H4	O15	0.962613
H5	O13	0.993398
H6	O17	0.961898
O7	H8	0.962366
O7	H11	0.981921
O9	H12	0.979441
O9	H10	0.962128
O13	H14	0.962829
O15	H16	0.978997
O17	H18	0.981436

Solvation input


CPCM Dielectric	-0.05847441Eh
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	-457.71830154	Eh
Nuclear Repulsion	289.00449978	Eh
Electronic Energy	-746.72280132	Eh
One Electron Energy	-1206.43222409	Eh
Two Electron Energy	459.70942277	Eh
Potential Energy	-912.58760726	Eh
Kinetic Energy	454.86930572	Eh
Virial Ratio	2.00626333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15661	0.07770	0.23431
y	-1.19125	0.05474	-1.13651
z	-1.59264	-0.21152	-1.80416
μ [Debye]			5.45246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71830154	Eh
Dispersion correction	-0.00559575	Eh
Final Single Point Energy	-457.67630037	Eh
CPCM Dielectric	-0.05847441	Eh
Nuclear Repulsion	289.00449978	Eh

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