/5H2O/5H2O-solo/water CONF12_orca

Title:	/5H2O/5H2O-solo/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495413
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/water CONF12_orca
O	1.625828	1.490963	0.526211
H	1.119305	2.308813	0.522293
H	1.462756	1.092888	-0.362287
H	-1.470086	-0.834259	-0.756379
O	-1.728430	-1.174899	0.889151
H	-0.968585	-0.791755	1.389657
O	1.171106	0.383463	-1.883640
H	0.257330	0.014441	-1.827393
H	-2.486791	-0.644839	1.152508
H	1.098861	1.123157	-2.494144
O	-1.313131	-0.636337	-1.710876
H	-1.254379	-1.499265	-2.132249
O	0.346294	-0.139161	2.245998
H	0.825551	0.459355	1.624754
H	0.952137	-0.870490	2.398983

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	0.987160
O1	H2	0.962008
H4	O11	0.987356
O5	H6	0.987254
O5	H9	0.961994
O7	H10	0.961812
O7	H8	0.987080
O11	H12	0.962108
O13	H14	0.986840
O13	H15	0.961921

Solvation input


CPCM Dielectric	-0.04681953Eh
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	-381.42709361	Eh
Nuclear Repulsion	207.09229381	Eh
Electronic Energy	-588.51938742	Eh
One Electron Energy	-938.11813566	Eh
Two Electron Energy	349.59874824	Eh
Potential Energy	-760.51363850	Eh
Kinetic Energy	379.08654489	Eh
Virial Ratio	2.00617418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55538	-0.00945	-0.56484
y	0.42450	0.00659	0.43109
z	-0.51435	-0.00503	-0.51938
μ [Debye]			2.23712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42709361	Eh
Dispersion correction	-0.00404107	Eh
Final Single Point Energy	-381.39518409	Eh
CPCM Dielectric	-0.04681953	Eh
Nuclear Repulsion	207.09229381	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF12_orca
O	1.623381	1.493052	0.527815
H	1.109693	2.306306	0.517553
H	1.471161	1.090825	-0.360820
H	-1.467956	-0.834819	-0.755343
O	-1.729876	-1.173236	0.890205
H	-0.967913	-0.792430	1.389477
O	1.171873	0.384086	-1.882611
H	0.258906	0.012542	-1.827954
H	-2.485596	-0.639144	1.152683
H	1.098265	1.124731	-2.492111
O	-1.312213	-0.636456	-1.709942
H	-1.256277	-1.499093	-2.131845
O	0.347630	-0.140543	2.247647
H	0.822855	0.459247	1.624474
H	0.953835	-0.872993	2.393360

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	0.987233
O1	H2	0.961958
H4	O11	0.987352
O5	H6	0.987357
O5	H9	0.961905
O7	H10	0.962010
O7	H8	0.987188
O11	H12	0.961911
O13	H14	0.986880
O13	H15	0.961873

Solvation input


CPCM Dielectric	-0.04681329Eh
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	-381.42709597	Eh
Nuclear Repulsion	207.08544745	Eh
Electronic Energy	-588.51254342	Eh
One Electron Energy	-938.09887949	Eh
Two Electron Energy	349.58633607	Eh
Potential Energy	-760.51326982	Eh
Kinetic Energy	379.08617385	Eh
Virial Ratio	2.00617517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55320	-0.01008	-0.56329
y	0.41732	0.00662	0.42393
z	-0.53001	-0.00521	-0.53522
μ [Debye]			2.24984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42709597	Eh
Dispersion correction	-0.0040422	Eh
Final Single Point Energy	-381.39518883	Eh
CPCM Dielectric	-0.04681329	Eh
Nuclear Repulsion	207.08544745	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF12_orca
O	1.623381	1.493052	0.527815
H	1.109693	2.306306	0.517553
H	1.471161	1.090825	-0.360820
H	-1.467956	-0.834819	-0.755343
O	-1.729876	-1.173236	0.890205
H	-0.967913	-0.792430	1.389477
O	1.171873	0.384086	-1.882611
H	0.258906	0.012542	-1.827954
H	-2.485596	-0.639144	1.152683
H	1.098265	1.124731	-2.492111
O	-1.312213	-0.636456	-1.709942
H	-1.256277	-1.499093	-2.131845
O	0.347630	-0.140543	2.247647
H	0.822855	0.459247	1.624474
H	0.953835	-0.872993	2.393360

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	0.987233
O1	H2	0.961958
H4	O11	0.987352
O5	H6	0.987357
O5	H9	0.961905
O7	H10	0.962010
O7	H8	0.987188
O11	H12	0.961911
O13	H14	0.986880
O13	H15	0.961873

Solvation input


CPCM Dielectric	-0.04681632Eh
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	-381.42708976	Eh
Nuclear Repulsion	207.08544745	Eh
Electronic Energy	-588.51253721	Eh
One Electron Energy	-938.09820766	Eh
Two Electron Energy	349.58567046	Eh
Potential Energy	-760.51265945	Eh
Kinetic Energy	379.08556970	Eh
Virial Ratio	2.00617676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55320	-0.00998	-0.56319
y	0.41732	0.00651	0.42382
z	-0.53001	-0.00519	-0.53520
μ [Debye]			2.24952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42708976	Eh
Dispersion correction	-0.0040422	Eh
Final Single Point Energy	-381.39518262	Eh
CPCM Dielectric	-0.04681632	Eh
Nuclear Repulsion	207.08544745	Eh

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