/6H2O/6Agua-solo/water CONF6_orca

Title:	/6H2O/6Agua-solo/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498797
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF6_orca
O	-1.236061	-1.185996	0.661261
H	-1.951661	-1.739819	0.988133
H	-1.456812	-0.262287	0.933803
H	-1.245654	2.569468	-1.612112
H	-0.640700	-0.773209	-1.156830
H	0.374054	-1.482460	1.298952
O	-1.654241	1.402066	1.262853
H	-0.998063	1.574028	1.945368
O	2.373486	-0.465379	-0.710788
H	2.054416	-0.859160	0.131821
H	-1.257833	1.769816	0.438938
H	2.467789	0.472258	-0.516030
O	-0.126322	-0.365423	-1.871925
H	0.798652	-0.439153	-1.552380
O	-0.533806	2.209128	-1.074414
H	-0.384244	1.303475	-1.431957
O	1.316438	-1.563562	1.560287
H	1.503465	-2.505672	1.505385

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	H3	0.988053
O1	H2	0.962106
H4	O15	0.962129
H5	O13	0.970688
H6	O17	0.981306
O7	H11	0.985503
O7	H8	0.962272
O9	H12	0.962282
O9	H10	0.983290
O13	H14	0.981388
O15	H16	0.985096
O17	H18	0.962063

Solvation input


CPCM Dielectric	-0.05422615Eh
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	-457.71760516	Eh
Nuclear Repulsion	293.86493154	Eh
Electronic Energy	-751.58253670	Eh
One Electron Energy	-1215.99384948	Eh
Two Electron Energy	464.41131278	Eh
Potential Energy	-912.59084197	Eh
Kinetic Energy	454.87323680	Eh
Virial Ratio	2.00625310

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84533	-0.09495	-0.94028
y	-0.36156	-0.03815	-0.39971
z	1.09750	0.16907	1.26657
μ [Debye]			4.13626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71760516	Eh
Dispersion correction	-0.00576998	Eh
Final Single Point Energy	-457.67588225	Eh
CPCM Dielectric	-0.05422615	Eh
Nuclear Repulsion	293.86493154	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF6_orca
O	-1.234500	-1.186219	0.662998
H	-1.951976	-1.739403	0.986866
H	-1.455325	-0.262451	0.935102
H	-1.249377	2.564185	-1.614357
H	-0.639206	-0.772372	-1.154436
H	0.375320	-1.477472	1.304741
O	-1.653811	1.401445	1.262990
H	-0.997473	1.579362	1.943867
O	2.372397	-0.463482	-0.710916
H	2.056176	-0.863604	0.129875
H	-1.260823	1.768314	0.436915
H	2.465488	0.472896	-0.509901
O	-0.127179	-0.365075	-1.871431
H	0.798805	-0.438069	-1.554623
O	-0.535004	2.210942	-1.075294
H	-0.378573	1.305090	-1.429754
O	1.318732	-1.566542	1.560113
H	1.499243	-2.509420	1.497621

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	H3	0.988004
O1	H2	0.962120
H4	O15	0.962132
H5	O13	0.970641
H6	O17	0.981415
O7	H11	0.985613
O7	H8	0.962303
O9	H12	0.962225
O9	H10	0.983373
O13	H14	0.981398
O15	H16	0.985231
O17	H18	0.962033

Solvation input


CPCM Dielectric	-0.05421266Eh
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	-457.71761391	Eh
Nuclear Repulsion	293.84213612	Eh
Electronic Energy	-751.55975002	Eh
One Electron Energy	-1215.94344155	Eh
Two Electron Energy	464.38369152	Eh
Potential Energy	-912.59014020	Eh
Kinetic Energy	454.87252630	Eh
Virial Ratio	2.00625469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84817	-0.09513	-0.94330
y	-0.36215	-0.03801	-0.40016
z	1.09455	0.16942	1.26397
μ [Debye]			4.13585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71761391	Eh
Dispersion correction	-0.00577066	Eh
Final Single Point Energy	-457.67589447	Eh
CPCM Dielectric	-0.05421266	Eh
Nuclear Repulsion	293.84213612	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF6_orca
O	-1.234500	-1.186219	0.662998
H	-1.951976	-1.739403	0.986866
H	-1.455325	-0.262451	0.935102
H	-1.249377	2.564185	-1.614357
H	-0.639206	-0.772372	-1.154436
H	0.375320	-1.477472	1.304741
O	-1.653811	1.401445	1.262990
H	-0.997473	1.579362	1.943867
O	2.372397	-0.463482	-0.710916
H	2.056176	-0.863604	0.129875
H	-1.260823	1.768314	0.436915
H	2.465488	0.472896	-0.509901
O	-0.127179	-0.365075	-1.871431
H	0.798805	-0.438069	-1.554623
O	-0.535004	2.210942	-1.075294
H	-0.378573	1.305090	-1.429754
O	1.318732	-1.566542	1.560113
H	1.499243	-2.509420	1.497621

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	H3	0.988004
O1	H2	0.962120
H4	O15	0.962132
H5	O13	0.970641
H6	O17	0.981415
O7	H11	0.985613
O7	H8	0.962303
O9	H12	0.962225
O9	H10	0.983373
O13	H14	0.981398
O15	H16	0.985231
O17	H18	0.962033

Solvation input


CPCM Dielectric	-0.05421179Eh
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	-457.71760898	Eh
Nuclear Repulsion	293.84213612	Eh
Electronic Energy	-751.55974510	Eh
One Electron Energy	-1215.94299908	Eh
Two Electron Energy	464.38325398	Eh
Potential Energy	-912.58981455	Eh
Kinetic Energy	454.87220556	Eh
Virial Ratio	2.00625539

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84817	-0.09511	-0.94328
y	-0.36215	-0.03806	-0.40020
z	1.09455	0.16945	1.26400
μ [Debye]			4.13590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71760898	Eh
Dispersion correction	-0.00577066	Eh
Final Single Point Energy	-457.67588955	Eh
CPCM Dielectric	-0.05421179	Eh
Nuclear Repulsion	293.84213612	Eh

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