/6H2O/6Agua-solo/acidity/water CONF18_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498864
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 CONF18_orca
O	-0.450325	0.175598	-0.987075
H	0.558430	1.497502	-0.707733
H	-0.760580	0.117151	-1.895601
H	-1.604424	1.262608	-0.345604
H	0.963269	-0.601108	-1.019276
H	1.508111	-1.666012	0.773828
O	-1.533761	-1.508923	0.658679
H	-1.145917	-0.882113	-0.027983
O	1.171624	2.232889	-0.450242
H	1.430911	2.007235	0.447781
H	-1.963869	-0.923462	1.287028
H	0.148328	-1.845934	1.414905
O	1.862425	-1.046178	-0.980680
H	2.469254	-0.316662	-0.825145
O	-2.222788	1.930215	0.042446
H	-1.642343	2.657765	0.276174
O	1.097445	-1.934472	1.614239

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	0.961818
H2	O9	0.991515
H4	O15	0.989270
H5	O13	1.004021
H6	O17	0.973143
O7	H11	0.960510
O7	H8	1.007382
O9	H10	0.961559
H12	O17	0.973856
O13	H14	0.961575
O15	H16	0.959622

Solvation input


CPCM Dielectric	-0.12813240Eh
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	-457.22113443	Eh
Nuclear Repulsion	281.38599010	Eh
Electronic Energy	-738.60712452	Eh
One Electron Energy	-1201.74526816	Eh
Two Electron Energy	463.13814364	Eh
Potential Energy	-911.70067728	Eh
Kinetic Energy	454.47954285	Eh
Virial Ratio	2.00603238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08349	0.09782	0.18130
y	1.33051	-0.07577	1.25474
z	-0.36419	0.17248	-0.19172
μ [Debye]			3.25905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22113443	Eh
Dispersion correction	-0.00562164	Eh
Final Single Point Energy	-457.18256206	Eh
CPCM Dielectric	-0.1281324	Eh
Nuclear Repulsion	281.3859901	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF18_orca
O	-0.449261	0.178160	-0.981748
H	0.556647	1.498451	-0.707286
H	-0.758420	0.117963	-1.890626
H	-1.602213	1.264610	-0.347527
H	0.964675	-0.595267	-1.021111
H	1.508455	-1.669703	0.775726
O	-1.533084	-1.509711	0.657757
H	-1.148724	-0.878072	-0.026169
O	1.170532	2.234866	-0.456506
H	1.437281	2.011544	0.439005
H	-1.963437	-0.928319	1.291051
H	0.147188	-1.849957	1.414038
O	1.861294	-1.044852	-0.976450
H	2.470748	-0.317143	-0.822327
O	-2.224856	1.930475	0.034960
H	-1.646775	2.657108	0.280229
O	1.095744	-1.944048	1.612737

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	0.961905
H2	O9	0.990986
H4	O15	0.988614
H5	O13	1.004015
H6	O17	0.972719
O7	H11	0.961396
O7	H8	1.007202
O9	H10	0.960712
H12	O17	0.973701
O13	H14	0.961638
O15	H16	0.960380

Solvation input


CPCM Dielectric	-0.12836514Eh
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	-457.22117228	Eh
Nuclear Repulsion	281.42282412	Eh
Electronic Energy	-738.64399640	Eh
One Electron Energy	-1201.82591629	Eh
Two Electron Energy	463.18191989	Eh
Potential Energy	-911.70576250	Eh
Kinetic Energy	454.48459022	Eh
Virial Ratio	2.00602129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09361	0.09624	0.18985
y	1.34060	-0.07838	1.26222
z	-0.34843	0.16950	-0.17893
μ [Debye]			3.27612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22117228	Eh
Dispersion correction	-0.00561972	Eh
Final Single Point Energy	-457.18256992	Eh
CPCM Dielectric	-0.12836514	Eh
Nuclear Repulsion	281.42282412	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF18_orca
O	-0.449261	0.178160	-0.981748
H	0.556647	1.498451	-0.707286
H	-0.758420	0.117963	-1.890626
H	-1.602213	1.264610	-0.347527
H	0.964675	-0.595267	-1.021111
H	1.508455	-1.669703	0.775726
O	-1.533084	-1.509711	0.657757
H	-1.148724	-0.878072	-0.026169
O	1.170532	2.234866	-0.456506
H	1.437281	2.011544	0.439005
H	-1.963437	-0.928319	1.291051
H	0.147188	-1.849957	1.414038
O	1.861294	-1.044852	-0.976450
H	2.470748	-0.317143	-0.822327
O	-2.224856	1.930475	0.034960
H	-1.646775	2.657108	0.280229
O	1.095744	-1.944048	1.612737

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	0.961905
H2	O9	0.990986
H4	O15	0.988614
H5	O13	1.004015
H6	O17	0.972719
O7	H11	0.961396
O7	H8	1.007202
O9	H10	0.960712
H12	O17	0.973701
O13	H14	0.961638
O15	H16	0.960380

Solvation input


CPCM Dielectric	-0.12836607Eh
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	-457.22117636	Eh
Nuclear Repulsion	281.42282412	Eh
Electronic Energy	-738.64400049	Eh
One Electron Energy	-1201.82594660	Eh
Two Electron Energy	463.18194611	Eh
Potential Energy	-911.70598768	Eh
Kinetic Energy	454.48481131	Eh
Virial Ratio	2.00602081

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09361	0.09638	0.18999
y	1.34060	-0.07849	1.26212
z	-0.34843	0.16953	-0.17891
μ [Debye]			3.27590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22117636	Eh
Dispersion correction	-0.00561972	Eh
Final Single Point Energy	-457.182574	Eh
CPCM Dielectric	-0.12836607	Eh
Nuclear Repulsion	281.42282412	Eh

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