/6H2O/6Agua-solo/water CONF45_orca

Title:	/6H2O/6Agua-solo/water CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498781
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF45_orca
O	-1.847225	-1.445434	1.671142
H	-0.909803	-1.658453	1.685131
H	-1.918218	-0.759177	0.988858
H	-0.242673	3.093343	-0.643284
H	2.417898	1.577604	1.296674
H	-0.853542	-0.839229	-1.137567
O	-1.789868	0.440383	-0.434022
H	-1.247104	1.246218	-0.233537
O	1.941818	-1.202479	0.055820
H	1.129923	-1.359138	-0.480141
H	-2.545160	0.743113	-0.946601
H	2.668456	-1.440559	-0.528673
O	2.170806	1.464414	0.373862
H	2.083490	0.488532	0.257091
O	-0.275736	2.544034	0.145954
H	0.632085	2.161765	0.225867
O	-0.310470	-1.615532	-1.397384
H	-0.715408	-2.347632	-0.921093

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	0.961422
O1	H3	0.970309
H4	O15	0.962149
H5	O13	0.962002
H6	O17	0.982384
O7	H8	0.992047
O7	H11	0.961691
O9	H12	0.962454
O9	H10	0.985378
O13	H14	0.986714
O15	H16	0.988258
O17	H18	0.962704

Solvation input


CPCM Dielectric	-0.05861341Eh
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	-457.71056420	Eh
Nuclear Repulsion	286.18002766	Eh
Electronic Energy	-743.89059186	Eh
One Electron Energy	-1200.67696340	Eh
Two Electron Energy	456.78637155	Eh
Potential Energy	-912.60969681	Eh
Kinetic Energy	454.89913262	Eh
Virial Ratio	2.00618034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60038	0.06310	0.66347
y	0.44582	0.17182	0.61764
z	-1.05545	-0.18533	-1.24078
μ [Debye]			3.90578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7105642	Eh
Dispersion correction	-0.00540381	Eh
Final Single Point Energy	-457.672916	Eh
CPCM Dielectric	-0.05861341	Eh
Nuclear Repulsion	286.18002766	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF45_orca
O	-1.844052	-1.439930	1.679986
H	-0.909506	-1.663887	1.676413
H	-1.920907	-0.765235	0.985659
H	-0.241870	3.091545	-0.646034
H	2.418362	1.579780	1.296179
H	-0.853909	-0.839463	-1.136690
O	-1.789842	0.441506	-0.431672
H	-1.247078	1.247731	-0.233461
O	1.939629	-1.201093	0.057339
H	1.129749	-1.357981	-0.481358
H	-2.546361	0.743425	-0.943425
H	2.667967	-1.443740	-0.522733
O	2.171832	1.465555	0.373378
H	2.083750	0.489652	0.257899
O	-0.274946	2.545219	0.145203
H	0.632654	2.162553	0.225939
O	-0.310535	-1.614970	-1.398970
H	-0.715705	-2.348896	-0.925559

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	0.961013
O1	H3	0.971190
H4	O15	0.962093
H5	O13	0.961970
H6	O17	0.982577
O7	H8	0.991907
O7	H11	0.961960
O9	H12	0.962204
O9	H10	0.985248
O13	H14	0.986651
O15	H16	0.988276
O17	H18	0.962771

Solvation input


CPCM Dielectric	-0.05883774Eh
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	-457.71053511	Eh
Nuclear Repulsion	286.13868900	Eh
Electronic Energy	-743.84922411	Eh
One Electron Energy	-1200.59163971	Eh
Two Electron Energy	456.74241560	Eh
Potential Energy	-912.60783204	Eh
Kinetic Energy	454.89729693	Eh
Virial Ratio	2.00618434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59345	0.06367	0.65712
y	0.41860	0.17000	0.58860
z	-1.08015	-0.18726	-1.26741
μ [Debye]			3.92507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71053511	Eh
Dispersion correction	-0.00540274	Eh
Final Single Point Energy	-457.67290883	Eh
CPCM Dielectric	-0.05883774	Eh
Nuclear Repulsion	286.138689	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF45_orca
O	-1.844679	-1.450273	1.671757
H	-0.908960	-1.665964	1.675550
H	-1.916638	-0.759658	0.992376
H	-0.240958	3.090026	-0.649774
H	2.419309	1.582241	1.295245
H	-0.854426	-0.839575	-1.136426
O	-1.790296	0.442363	-0.429115
H	-1.248079	1.249109	-0.231916
O	1.936728	-1.199610	0.060079
H	1.128446	-1.357489	-0.480538
H	-2.548188	0.743625	-0.939578
H	2.666454	-1.446803	-0.516032
O	2.173414	1.467205	0.372402
H	2.084235	0.491316	0.257932
O	-0.273730	2.546261	0.143199
H	0.633727	2.163315	0.224211
O	-0.310760	-1.614297	-1.400804
H	-0.716398	-2.350022	-0.930477

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	0.960264
O1	H3	0.971435
H4	O15	0.962061
H5	O13	0.961944
H6	O17	0.982681
O7	H8	0.991830
O7	H11	0.962149
O9	H12	0.962033
O9	H10	0.985146
O13	H14	0.986618
O15	H16	0.988276
O17	H18	0.962830

Solvation input


CPCM Dielectric	-0.05864710Eh
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	-457.71053284	Eh
Nuclear Repulsion	286.13300833	Eh
Electronic Energy	-743.84354118	Eh
One Electron Energy	-1200.58364470	Eh
Two Electron Energy	456.74010352	Eh
Potential Energy	-912.60938856	Eh
Kinetic Energy	454.89885572	Eh
Virial Ratio	2.00618088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59695	0.06432	0.66127
y	0.43018	0.17075	0.60093
z	-1.06081	-0.18544	-1.24625
μ [Debye]			3.89778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71053284	Eh
Dispersion correction	-0.00540257	Eh
Final Single Point Energy	-457.67291253	Eh
CPCM Dielectric	-0.0586471	Eh
Nuclear Repulsion	286.13300833	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF45_orca
O	-1.844679	-1.450273	1.671757
H	-0.908960	-1.665964	1.675550
H	-1.916638	-0.759658	0.992376
H	-0.240958	3.090026	-0.649774
H	2.419309	1.582241	1.295245
H	-0.854426	-0.839575	-1.136426
O	-1.790296	0.442363	-0.429115
H	-1.248079	1.249109	-0.231916
O	1.936728	-1.199610	0.060079
H	1.128446	-1.357489	-0.480538
H	-2.548188	0.743625	-0.939578
H	2.666454	-1.446803	-0.516032
O	2.173414	1.467205	0.372402
H	2.084235	0.491316	0.257932
O	-0.273730	2.546261	0.143199
H	0.633727	2.163315	0.224211
O	-0.310760	-1.614297	-1.400804
H	-0.716398	-2.350022	-0.930477

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	0.960264
O1	H3	0.971435
H4	O15	0.962061
H5	O13	0.961944
H6	O17	0.982681
O7	H8	0.991830
O7	H11	0.962149
O9	H12	0.962033
O9	H10	0.985146
O13	H14	0.986618
O15	H16	0.988276
O17	H18	0.962830

Solvation input


CPCM Dielectric	-0.05864690Eh
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	-457.71052834	Eh
Nuclear Repulsion	286.13300833	Eh
Electronic Energy	-743.84353668	Eh
One Electron Energy	-1200.58344746	Eh
Two Electron Energy	456.73991079	Eh
Potential Energy	-912.60910713	Eh
Kinetic Energy	454.89857879	Eh
Virial Ratio	2.00618149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59695	0.06449	0.66143
y	0.43018	0.17068	0.60087
z	-1.06081	-0.18537	-1.24618
μ [Debye]			3.89776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71052834	Eh
Dispersion correction	-0.00540257	Eh
Final Single Point Energy	-457.67290803	Eh
CPCM Dielectric	-0.0586469	Eh
Nuclear Repulsion	286.13300833	Eh

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