/6H2O/6Agua-solo/water CONF29_orca

Title:	/6H2O/6Agua-solo/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498752
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 CONF29_orca
O	-1.601433	0.946109	-0.001370
H	-1.535690	0.216351	0.661873
H	-2.453310	1.367709	0.153508
H	0.785472	2.880029	-0.720070
H	1.478993	0.729527	-0.676520
H	-0.843757	-0.354353	-2.920983
O	-1.270838	-1.178687	1.617982
H	-0.284437	-1.209349	1.634533
O	1.439185	-1.183185	1.546469
H	1.671082	-0.426665	2.091537
H	-1.520972	-1.880053	1.007138
H	1.566574	-0.868098	0.621365
O	1.689661	-0.181883	-0.963652
H	0.871143	-0.484415	-1.401467
O	0.809070	2.265374	0.022126
H	-0.100116	1.904040	0.066157
O	-0.832959	-0.819047	-2.076102
H	-1.245255	-0.196942	-1.450554

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	0.963031
O1	H2	0.988312
H4	O15	0.963957
H5	O13	0.978516
H6	O17	0.964303
O7	H8	0.987016
O7	H11	0.963126
O9	H10	0.960832
O9	H12	0.985558
O13	H14	0.976309
O15	H16	0.979347
O17	H18	0.973814

Solvation input


CPCM Dielectric	-0.05779435Eh
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	-457.71730408	Eh
Nuclear Repulsion	298.20402298	Eh
Electronic Energy	-755.92132706	Eh
One Electron Energy	-1224.63942509	Eh
Two Electron Energy	468.71809803	Eh
Potential Energy	-912.57881996	Eh
Kinetic Energy	454.86151587	Eh
Virial Ratio	2.00627837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72769	-0.24711	-1.97480
y	1.64842	0.08154	1.72996
z	-1.01913	0.02899	-0.99014
μ [Debye]			7.13199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71730408	Eh
Dispersion correction	-0.00599163	Eh
Final Single Point Energy	-457.67579692	Eh
CPCM Dielectric	-0.05779435	Eh
Nuclear Repulsion	298.20402298	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF29_orca
O	-1.602478	0.942061	-0.002054
H	-1.537750	0.212447	0.661702
H	-2.455826	1.361205	0.147570
H	0.783286	2.875431	-0.723196
H	1.482029	0.728759	-0.675854
H	-0.838164	-0.347591	-2.917528
O	-1.269046	-1.173116	1.623370
H	-0.283391	-1.210520	1.630832
O	1.437288	-1.185681	1.544479
H	1.674866	-0.429654	2.090216
H	-1.528621	-1.877429	1.020430
H	1.567019	-0.869230	0.619571
O	1.692191	-0.182804	-0.963663
H	0.872982	-0.480465	-1.403444
O	0.805781	2.267709	0.022482
H	-0.101157	1.901044	0.064096
O	-0.834044	-0.814994	-2.076540
H	-1.242548	-0.190735	-1.450497

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	0.962430
O1	H2	0.988483
H4	O15	0.962220
H5	O13	0.978749
H6	O17	0.962156
O7	H8	0.986393
O7	H11	0.962794
O9	H10	0.962210
O9	H12	0.986117
O13	H14	0.976275
O15	H16	0.979138
O17	H18	0.973912

Solvation input


CPCM Dielectric	-0.05780695Eh
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	-457.71732267	Eh
Nuclear Repulsion	298.24571293	Eh
Electronic Energy	-755.96303560	Eh
One Electron Energy	-1224.71113103	Eh
Two Electron Energy	468.74809543	Eh
Potential Energy	-912.58701054	Eh
Kinetic Energy	454.86968787	Eh
Virial Ratio	2.00626033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72021	-0.24459	-1.96479
y	1.63718	0.07889	1.71607
z	-1.02568	0.03183	-0.99385
μ [Debye]			7.09570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71732267	Eh
Dispersion correction	-0.00599258	Eh
Final Single Point Energy	-457.67580757	Eh
CPCM Dielectric	-0.05780695	Eh
Nuclear Repulsion	298.24571293	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF29_orca
O	-1.602478	0.942061	-0.002054
H	-1.537750	0.212447	0.661702
H	-2.455826	1.361205	0.147570
H	0.783286	2.875431	-0.723196
H	1.482029	0.728759	-0.675854
H	-0.838164	-0.347591	-2.917528
O	-1.269046	-1.173116	1.623370
H	-0.283391	-1.210520	1.630832
O	1.437288	-1.185681	1.544479
H	1.674866	-0.429654	2.090216
H	-1.528621	-1.877429	1.020430
H	1.567019	-0.869230	0.619571
O	1.692191	-0.182804	-0.963663
H	0.872982	-0.480465	-1.403444
O	0.805781	2.267709	0.022482
H	-0.101157	1.901044	0.064096
O	-0.834044	-0.814994	-2.076540
H	-1.242548	-0.190735	-1.450497

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	0.962430
O1	H2	0.988483
H4	O15	0.962220
H5	O13	0.978749
H6	O17	0.962156
O7	H8	0.986393
O7	H11	0.962794
O9	H10	0.962210
O9	H12	0.986117
O13	H14	0.976275
O15	H16	0.979138
O17	H18	0.973912

Solvation input


CPCM Dielectric	-0.05780861Eh
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	-457.71731025	Eh
Nuclear Repulsion	298.24571293	Eh
Electronic Energy	-755.96302318	Eh
One Electron Energy	-1224.71068562	Eh
Two Electron Energy	468.74766243	Eh
Potential Energy	-912.58625661	Eh
Kinetic Energy	454.86894636	Eh
Virial Ratio	2.00626194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72021	-0.24477	-1.96498
y	1.63718	0.07900	1.71618
z	-1.02568	0.03160	-0.99408
μ [Debye]			7.09640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71731025	Eh
Dispersion correction	-0.00599258	Eh
Final Single Point Energy	-457.67579516	Eh
CPCM Dielectric	-0.05780861	Eh
Nuclear Repulsion	298.24571293	Eh

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