/6H2O/6Agua-solo/acidity/water CONF60_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498930
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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]

17
/6H2O/6Agua-solo/acidity/water CONF60_orca
O	-0.536521	1.409266	-0.281035
H	-0.957188	1.180433	1.204555
H	0.183828	2.046492	-0.257408
H	-1.259843	1.661710	-1.701884
H	0.077636	0.174817	-0.656876
H	2.721738	-1.919939	0.812588
O	-0.039754	-1.582998	1.798788
H	0.170913	-1.437221	0.859621
O	-1.203850	0.971309	2.164300
H	-2.125403	0.694661	2.120202
H	-0.426681	-0.729340	2.061348
H	2.072412	-1.421523	-0.470186
O	0.506263	-0.754932	-0.897898
H	-0.144711	-1.223362	-1.427375
O	-1.670053	1.758641	-2.607584
H	-1.154604	1.163327	-3.156379
O	2.909864	-1.789060	-0.121534

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962038
H2	O9	1.012761
H4	O15	0.998980
H5	O13	1.051782
H6	O17	0.961824
O7	H8	0.973481
O7	H11	0.973336
O9	H10	0.963192
H12	O17	0.978758
O13	H14	0.961010
O15	H16	0.959824

Solvation input


CPCM Dielectric	-0.12906527Eh
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	-457.21702241	Eh
Nuclear Repulsion	272.02617323	Eh
Electronic Energy	-729.24319564	Eh
One Electron Energy	-1182.99807155	Eh
Two Electron Energy	453.75487591	Eh
Potential Energy	-911.70631775	Eh
Kinetic Energy	454.48929534	Eh
Virial Ratio	2.00600174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65491	0.20204	-0.45287
y	0.14085	-0.39017	-0.24932
z	-0.59881	0.12384	-0.47496
μ [Debye]			1.78441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21702241	Eh
Dispersion correction	-0.00518126	Eh
Final Single Point Energy	-457.17964032	Eh
CPCM Dielectric	-0.12906527	Eh
Nuclear Repulsion	272.02617323	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF60_orca
O	-0.536779	1.410661	-0.281358
H	-0.957394	1.182195	1.201782
H	0.182993	2.048078	-0.258684
H	-1.265432	1.657161	-1.698298
H	0.077262	0.174558	-0.651586
H	2.722828	-1.919022	0.813297
O	-0.038791	-1.583675	1.796396
H	0.164595	-1.442102	0.856494
O	-1.199781	0.968522	2.162217
H	-2.122316	0.699948	2.122042
H	-0.426639	-0.729196	2.057736
H	2.071874	-1.421550	-0.466860
O	0.504990	-0.755519	-0.894510
H	-0.140536	-1.219135	-1.435397
O	-1.667852	1.759382	-2.607186
H	-1.153896	1.159781	-3.152945
O	2.908921	-1.787808	-0.119898

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961710
H2	O9	1.013333
H4	O15	0.999234
H5	O13	1.052144
H6	O17	0.960573
O7	H8	0.972021
O7	H11	0.974094
O9	H10	0.961674
H12	O17	0.977331
O13	H14	0.961354
O15	H16	0.959961

Solvation input


CPCM Dielectric	-0.12903019Eh
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	-457.21707749	Eh
Nuclear Repulsion	272.18303077	Eh
Electronic Energy	-729.40010826	Eh
One Electron Energy	-1183.31749900	Eh
Two Electron Energy	453.91739074	Eh
Potential Energy	-911.71711783	Eh
Kinetic Energy	454.50004034	Eh
Virial Ratio	2.00597808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66624	0.20245	-0.46379
y	0.14243	-0.38758	-0.24515
z	-0.60029	0.12294	-0.47735
μ [Debye]			1.80283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21707749	Eh
Dispersion correction	-0.00518471	Eh
Final Single Point Energy	-457.17965133	Eh
CPCM Dielectric	-0.12903019	Eh
Nuclear Repulsion	272.18303077	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF60_orca
O	-0.536779	1.410661	-0.281358
H	-0.957394	1.182195	1.201782
H	0.182993	2.048078	-0.258684
H	-1.265432	1.657161	-1.698298
H	0.077262	0.174558	-0.651586
H	2.722828	-1.919022	0.813297
O	-0.038791	-1.583675	1.796396
H	0.164595	-1.442102	0.856494
O	-1.199781	0.968522	2.162217
H	-2.122316	0.699948	2.122042
H	-0.426639	-0.729196	2.057736
H	2.071874	-1.421550	-0.466860
O	0.504990	-0.755519	-0.894510
H	-0.140536	-1.219135	-1.435397
O	-1.667852	1.759382	-2.607186
H	-1.153896	1.159781	-3.152945
O	2.908921	-1.787808	-0.119898

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961710
H2	O9	1.013333
H4	O15	0.999234
H5	O13	1.052144
H6	O17	0.960573
O7	H8	0.972021
O7	H11	0.974094
O9	H10	0.961674
H12	O17	0.977331
O13	H14	0.961354
O15	H16	0.959961

Solvation input


CPCM Dielectric	-0.12903139Eh
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	-457.21704111	Eh
Nuclear Repulsion	272.18303077	Eh
Electronic Energy	-729.40007187	Eh
One Electron Energy	-1183.31533788	Eh
Two Electron Energy	453.91526601	Eh
Potential Energy	-911.71469068	Eh
Kinetic Energy	454.49764957	Eh
Virial Ratio	2.00598329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66624	0.20245	-0.46380
y	0.14243	-0.38752	-0.24510
z	-0.60029	0.12292	-0.47737
μ [Debye]			1.80281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21704111	Eh
Dispersion correction	-0.00518471	Eh
Final Single Point Energy	-457.17961495	Eh
CPCM Dielectric	-0.12903139	Eh
Nuclear Repulsion	272.18303077	Eh

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