/5H2O/5H2O-solo/water CONF28_orca

Title:	/5H2O/5H2O-solo/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495437
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 CONF28_orca
O	-1.294757	1.004538	1.449634
H	-1.079677	0.043756	1.472625
H	-1.875151	1.095405	0.686259
H	-0.548554	-1.690686	0.357429
O	-0.460820	-1.668137	-1.368889
H	0.187523	-0.944372	-1.536823
O	1.298206	0.342590	-1.774695
H	0.913111	0.882571	-2.471737
H	0.001857	-2.474003	-1.619389
H	1.240939	0.903504	-0.966415
O	-0.575825	-1.629267	1.340726
H	0.350717	-1.572137	1.596177
O	1.097616	1.866360	0.456429
H	0.227384	1.598471	0.829325
H	0.961697	2.763240	0.134814

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	0.984830
O1	H3	0.963253
H4	O11	0.985591
O5	H6	0.986096
O5	H9	0.962414
O7	H10	0.985505
O7	H8	0.962157
O11	H12	0.962808
O13	H14	0.983931
O13	H15	0.962447

Solvation input


CPCM Dielectric	-0.05247554Eh
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	-381.42644234	Eh
Nuclear Repulsion	209.40034576	Eh
Electronic Energy	-590.82678810	Eh
One Electron Energy	-942.44449951	Eh
Two Electron Energy	351.61771141	Eh
Potential Energy	-760.49798646	Eh
Kinetic Energy	379.07154412	Eh
Virial Ratio	2.00621228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20893	0.01073	0.21966
y	0.64390	0.03623	0.68013
z	-1.43511	-0.02630	-1.46141
μ [Debye]			4.13506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42644234	Eh
Dispersion correction	-0.00424452	Eh
Final Single Point Energy	-381.39494639	Eh
CPCM Dielectric	-0.05247554	Eh
Nuclear Repulsion	209.40034576	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF28_orca
O	-1.288828	1.003108	1.449245
H	-1.079209	0.041653	1.464735
H	-1.874972	1.102210	0.692125
H	-0.541661	-1.690192	0.354545
O	-0.460649	-1.666732	-1.367957
H	0.185018	-0.940574	-1.535918
O	1.299480	0.342164	-1.775123
H	0.910655	0.881181	-2.470601
H	0.005984	-2.470781	-1.615445
H	1.242344	0.902475	-0.966322
O	-0.579339	-1.626761	1.337239
H	0.344416	-1.580892	1.604049
O	1.096846	1.867123	0.452365
H	0.230313	1.595055	0.830964
H	0.953868	2.762796	0.131567

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	0.984162
O1	H3	0.962609
H4	O11	0.985460
O5	H6	0.986105
O5	H9	0.962025
O7	H10	0.985582
O7	H8	0.961984
O11	H12	0.962608
O13	H14	0.983991
O13	H15	0.962073

Solvation input


CPCM Dielectric	-0.05243330Eh
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	-381.42650980	Eh
Nuclear Repulsion	209.56273571	Eh
Electronic Energy	-590.98924551	Eh
One Electron Energy	-942.77105130	Eh
Two Electron Energy	351.78180578	Eh
Potential Energy	-760.50660038	Eh
Kinetic Energy	379.08009058	Eh
Virial Ratio	2.00618977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20121	0.01001	0.21122
y	0.63686	0.03353	0.67039
z	-1.41654	-0.02662	-1.44316
μ [Debye]			4.08016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4265098	Eh
Dispersion correction	-0.00424802	Eh
Final Single Point Energy	-381.39495225	Eh
CPCM Dielectric	-0.0524333	Eh
Nuclear Repulsion	209.56273571	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF28_orca
O	-1.288828	1.003108	1.449245
H	-1.079209	0.041653	1.464735
H	-1.874972	1.102210	0.692125
H	-0.541661	-1.690192	0.354545
O	-0.460649	-1.666732	-1.367957
H	0.185018	-0.940574	-1.535918
O	1.299480	0.342164	-1.775123
H	0.910655	0.881181	-2.470601
H	0.005984	-2.470781	-1.615445
H	1.242344	0.902475	-0.966322
O	-0.579339	-1.626761	1.337239
H	0.344416	-1.580892	1.604049
O	1.096846	1.867123	0.452365
H	0.230313	1.595055	0.830964
H	0.953868	2.762796	0.131567

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	0.984162
O1	H3	0.962609
H4	O11	0.985460
O5	H6	0.986105
O5	H9	0.962025
O7	H10	0.985582
O7	H8	0.961984
O11	H12	0.962608
O13	H14	0.983991
O13	H15	0.962073

Solvation input


CPCM Dielectric	-0.05243491Eh
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	-381.42649343	Eh
Nuclear Repulsion	209.56273571	Eh
Electronic Energy	-590.98922914	Eh
One Electron Energy	-942.77013787	Eh
Two Electron Energy	351.78090873	Eh
Potential Energy	-760.50557525	Eh
Kinetic Energy	379.07908182	Eh
Virial Ratio	2.00619241

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20121	0.01004	0.21125
y	0.63686	0.03353	0.67039
z	-1.41654	-0.02674	-1.44329
μ [Debye]			4.08046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42649343	Eh
Dispersion correction	-0.00424802	Eh
Final Single Point Energy	-381.39493587	Eh
CPCM Dielectric	-0.05243491	Eh
Nuclear Repulsion	209.56273571	Eh

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