/6H2O/6Agua-solo/water CONF11_orca

Title:	/6H2O/6Agua-solo/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498718
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 CONF11_orca
O	-1.887101	0.286112	1.718494
H	-1.001239	-0.135649	1.720715
H	-2.462250	-0.343825	2.165912
H	1.201265	-0.102567	1.274313
H	-2.295513	0.112136	0.017236
H	0.975867	-0.016959	-1.733596
O	-0.028994	-1.372336	-1.271470
H	0.241100	-1.395548	-0.337517
O	2.138471	1.224868	0.730906
H	1.604597	1.981678	0.997651
H	-0.915092	-0.952656	-1.236425
H	1.966270	1.125768	-0.233991
O	-2.435855	-0.040243	-0.943985
H	-2.215947	0.801473	-1.356229
O	0.578204	-0.845044	1.464325
H	0.984957	-1.366763	2.162960
O	1.544059	0.773308	-1.884285
H	2.342273	0.427234	-2.293950

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	0.981142
O1	H3	0.963224
H4	O15	0.987715
H5	O13	0.983291
H6	O17	0.984922
O7	H8	0.972501
O7	H11	0.981086
O9	H10	0.963813
O9	H12	0.985140
O13	H14	0.962700
O15	H16	0.962148
O17	H18	0.961633

Solvation input


CPCM Dielectric	-0.05441289Eh
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	-457.71787594	Eh
Nuclear Repulsion	292.66242976	Eh
Electronic Energy	-750.38030570	Eh
One Electron Energy	-1213.64066738	Eh
Two Electron Energy	463.26036168	Eh
Potential Energy	-912.58278327	Eh
Kinetic Energy	454.86490733	Eh
Virial Ratio	2.00627212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50668	0.07762	0.58429
y	0.06741	0.04029	0.10771
z	1.26445	0.20349	1.46794
μ [Debye]			4.02524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71787594	Eh
Dispersion correction	-0.00571052	Eh
Final Single Point Energy	-457.67600911	Eh
CPCM Dielectric	-0.05441289	Eh
Nuclear Repulsion	292.66242976	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF11_orca
O	-1.890350	0.283725	1.719231
H	-1.002640	-0.134008	1.717727
H	-2.459335	-0.350702	2.165712
H	1.198375	-0.100038	1.276133
H	-2.292853	0.109934	0.016661
H	0.971864	-0.011127	-1.734962
O	-0.027691	-1.367641	-1.270786
H	0.239141	-1.393894	-0.336193
O	2.137055	1.222382	0.731338
H	1.611853	1.985554	0.992773
H	-0.914008	-0.949632	-1.237322
H	1.967686	1.123417	-0.234245
O	-2.435825	-0.041785	-0.944102
H	-2.223966	0.802481	-1.354005
O	0.577738	-0.844889	1.464392
H	0.985034	-1.365281	2.163577
O	1.548274	0.773706	-1.884387
H	2.344716	0.418782	-2.290473

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	0.981087
O1	H3	0.962074
H4	O15	0.987641
H5	O13	0.983120
H6	O17	0.985159
O7	H8	0.972292
O7	H11	0.980515
O9	H10	0.962609
O9	H12	0.985307
O13	H14	0.962128
O15	H16	0.962059
O17	H18	0.961871

Solvation input


CPCM Dielectric	-0.05429625Eh
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	-457.71791325	Eh
Nuclear Repulsion	292.72694197	Eh
Electronic Energy	-750.44485522	Eh
One Electron Energy	-1213.76709522	Eh
Two Electron Energy	463.32224000	Eh
Potential Energy	-912.59240276	Eh
Kinetic Energy	454.87448951	Eh
Virial Ratio	2.00625101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50563	0.07685	0.58248
y	0.07033	0.04044	0.11076
z	1.26020	0.20268	1.46288
μ [Debye]			4.01216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71791325	Eh
Dispersion correction	-0.00571212	Eh
Final Single Point Energy	-457.67602042	Eh
CPCM Dielectric	-0.05429625	Eh
Nuclear Repulsion	292.72694197	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF11_orca
O	-1.890350	0.283725	1.719231
H	-1.002640	-0.134008	1.717727
H	-2.459335	-0.350702	2.165712
H	1.198375	-0.100038	1.276133
H	-2.292853	0.109934	0.016661
H	0.971864	-0.011127	-1.734962
O	-0.027691	-1.367641	-1.270786
H	0.239141	-1.393894	-0.336193
O	2.137055	1.222382	0.731338
H	1.611853	1.985554	0.992773
H	-0.914008	-0.949632	-1.237322
H	1.967686	1.123417	-0.234245
O	-2.435825	-0.041785	-0.944102
H	-2.223966	0.802481	-1.354005
O	0.577738	-0.844889	1.464392
H	0.985034	-1.365281	2.163577
O	1.548274	0.773706	-1.884387
H	2.344716	0.418782	-2.290473

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	0.981087
O1	H3	0.962074
H4	O15	0.987641
H5	O13	0.983120
H6	O17	0.985159
O7	H8	0.972292
O7	H11	0.980515
O9	H10	0.962609
O9	H12	0.985307
O13	H14	0.962128
O15	H16	0.962059
O17	H18	0.961871

Solvation input


CPCM Dielectric	-0.05429614Eh
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	-457.71788160	Eh
Nuclear Repulsion	292.72694197	Eh
Electronic Energy	-750.44482358	Eh
One Electron Energy	-1213.76518738	Eh
Two Electron Energy	463.32036380	Eh
Potential Energy	-912.59034311	Eh
Kinetic Energy	454.87246150	Eh
Virial Ratio	2.00625542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50563	0.07666	0.58229
y	0.07033	0.04052	0.11085
z	1.26020	0.20275	1.46295
μ [Debye]			4.01216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7178816	Eh
Dispersion correction	-0.00571212	Eh
Final Single Point Energy	-457.67598878	Eh
CPCM Dielectric	-0.05429614	Eh
Nuclear Repulsion	292.72694197	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License