/6H2O/6Agua-solo/water CONF22_orca

Title:	/6H2O/6Agua-solo/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498740
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF22_orca
O	-0.457462	0.692701	1.697956
H	-1.173393	0.154618	1.276764
H	-0.797744	0.978939	2.551757
H	-0.095513	1.807652	0.285589
H	0.085467	-0.836169	-1.591192
H	2.474368	0.227833	0.921301
O	-2.252999	-0.707315	0.280650
H	-1.741765	-0.574358	-0.552503
O	1.341709	-1.906717	-0.970295
H	2.095152	-1.781962	-1.553790
H	-3.022333	-0.136522	0.188893
H	1.582138	-1.430743	-0.145121
O	-0.636550	-0.220073	-1.842277
H	-0.345824	0.650597	-1.508498
O	0.088436	2.211716	-0.585126
H	-0.684153	2.757833	-0.762667
O	1.968980	-0.502212	1.294445
H	1.106839	-0.098534	1.525237

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	0.989693
O1	H3	0.962653
H4	O15	0.977369
H5	O13	0.981798
H6	O17	0.963130
O7	H11	0.962340
O7	H8	0.986500
O9	H12	0.982481
O9	H10	0.961097
O13	H14	0.976727
O15	H16	0.962631
O17	H18	0.979545

Solvation input


CPCM Dielectric	-0.06156736Eh
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	-457.71773576	Eh
Nuclear Repulsion	297.53758047	Eh
Electronic Energy	-755.25531622	Eh
One Electron Energy	-1223.43214581	Eh
Two Electron Energy	468.17682958	Eh
Potential Energy	-912.58479009	Eh
Kinetic Energy	454.86705434	Eh
Virial Ratio	2.00626707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51689	0.00060	-0.51629
y	2.14998	0.10381	2.25379
z	0.73669	0.28589	1.02259
μ [Debye]			6.42618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71773576	Eh
Dispersion correction	-0.00594303	Eh
Final Single Point Energy	-457.67590196	Eh
CPCM Dielectric	-0.06156736	Eh
Nuclear Repulsion	297.53758047	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF22_orca
O	-0.458141	0.693302	1.696907
H	-1.173470	0.154351	1.276962
H	-0.799311	0.985094	2.547923
H	-0.092535	1.807858	0.284240
H	0.082453	-0.836539	-1.589778
H	2.478694	0.221459	0.926883
O	-2.253572	-0.708983	0.280684
H	-1.742253	-0.574166	-0.553082
O	1.344004	-1.906428	-0.970305
H	2.095740	-1.776728	-1.555704
H	-3.020615	-0.134724	0.191411
H	1.586878	-1.430270	-0.145604
O	-0.638847	-0.221159	-1.844887
H	-0.347055	0.648174	-1.510358
O	0.085336	2.210044	-0.587163
H	-0.685881	2.759330	-0.757736
O	1.967631	-0.505645	1.296552
H	1.106289	-0.097688	1.524161

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	0.989200
O1	H3	0.962168
H4	O15	0.976081
H5	O13	0.981859
H6	O17	0.962559
O7	H11	0.962340
O7	H8	0.987314
O9	H12	0.982775
O9	H10	0.961572
O13	H14	0.976111
O15	H16	0.962074
O17	H18	0.979870

Solvation input


CPCM Dielectric	-0.06170780Eh
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	-457.71778142	Eh
Nuclear Repulsion	297.48622317	Eh
Electronic Energy	-755.20400459	Eh
One Electron Energy	-1223.32568190	Eh
Two Electron Energy	468.12167731	Eh
Potential Energy	-912.59011123	Eh
Kinetic Energy	454.87232981	Eh
Virial Ratio	2.00625550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50265	-0.00015	-0.50280
y	2.16737	0.10568	2.27305
z	0.74558	0.28601	1.03159
μ [Debye]			6.47223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71778142	Eh
Dispersion correction	-0.00594092	Eh
Final Single Point Energy	-457.67597459	Eh
CPCM Dielectric	-0.0617078	Eh
Nuclear Repulsion	297.48622317	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF22_orca
O	-0.456161	0.693964	1.697149
H	-1.172527	0.157578	1.277012
H	-0.798353	0.992944	2.544867
H	-0.095862	1.805757	0.280228
H	0.080541	-0.833791	-1.592133
H	2.482651	0.213665	0.934244
O	-2.254164	-0.709765	0.282791
H	-1.743774	-0.577763	-0.552741
O	1.347511	-1.903978	-0.972582
H	2.100812	-1.765893	-1.554737
H	-3.019105	-0.132720	0.193108
H	1.587935	-1.431386	-0.144546
O	-0.644706	-0.222905	-1.846503
H	-0.352670	0.646638	-1.513598
O	0.085023	2.210848	-0.587906
H	-0.685960	2.759603	-0.758979
O	1.967982	-0.512247	1.300090
H	1.106168	-0.103264	1.525321

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	0.988638
O1	H3	0.961826
H4	O15	0.974923
H5	O13	0.981768
H6	O17	0.962120
O7	H11	0.962371
O7	H8	0.987945
O9	H12	0.983255
O9	H10	0.961995
O13	H14	0.975815
O15	H16	0.961672
O17	H18	0.980163

Solvation input


CPCM Dielectric	-0.06186010Eh
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	-457.71770607	Eh
Nuclear Repulsion	297.34526801	Eh
Electronic Energy	-755.06297408	Eh
One Electron Energy	-1223.03208285	Eh
Two Electron Energy	467.96910877	Eh
Potential Energy	-912.59006790	Eh
Kinetic Energy	454.87236183	Eh
Virial Ratio	2.00625526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50034	-0.00024	-0.50059
y	2.18040	0.10645	2.28684
z	0.74244	0.28520	1.02763
μ [Debye]			6.49840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71770607	Eh
Dispersion correction	-0.00593605	Eh
Final Single Point Energy	-457.67596107	Eh
CPCM Dielectric	-0.0618601	Eh
Nuclear Repulsion	297.34526801	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF22_orca
O	-0.456125	0.696043	1.696285
H	-1.170278	0.156195	1.276634
H	-0.798041	0.991192	2.545519
H	-0.092343	1.807966	0.280243
H	0.077113	-0.835954	-1.593272
H	2.482670	0.211622	0.936141
O	-2.253580	-0.709753	0.281871
H	-1.744768	-0.573667	-0.553659
O	1.347630	-1.901207	-0.971657
H	2.100617	-1.767797	-1.555008
H	-3.020427	-0.134895	0.194387
H	1.590915	-1.427027	-0.145492
O	-0.646065	-0.223198	-1.848643
H	-0.352420	0.645527	-1.514713
O	0.083939	2.210764	-0.590460
H	-0.687854	2.759599	-0.758848
O	1.967841	-0.513798	1.303124
H	1.106510	-0.104331	1.528628

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	0.988715
O1	H3	0.961882
H4	O15	0.975421
H5	O13	0.981667
H6	O17	0.962268
O7	H11	0.962377
O7	H8	0.987684
O9	H12	0.983149
O9	H10	0.961814
O13	H14	0.975920
O15	H16	0.961893
O17	H18	0.980003

Solvation input


CPCM Dielectric	-0.06180521Eh
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	-457.71771259	Eh
Nuclear Repulsion	297.30923797	Eh
Electronic Energy	-755.02695056	Eh
One Electron Energy	-1222.96479328	Eh
Two Electron Energy	467.93784272	Eh
Potential Energy	-912.58970083	Eh
Kinetic Energy	454.87198824	Eh
Virial Ratio	2.00625610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49574	0.00029	-0.49545
y	2.17306	0.10643	2.27950
z	0.74872	0.28615	1.03487
μ [Debye]			6.48659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71771259	Eh
Dispersion correction	-0.00593359	Eh
Final Single Point Energy	-457.67597502	Eh
CPCM Dielectric	-0.06180521	Eh
Nuclear Repulsion	297.30923797	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF22_orca
O	-0.456125	0.696043	1.696285
H	-1.170278	0.156195	1.276634
H	-0.798041	0.991192	2.545519
H	-0.092343	1.807966	0.280243
H	0.077113	-0.835954	-1.593272
H	2.482670	0.211622	0.936141
O	-2.253580	-0.709753	0.281871
H	-1.744768	-0.573667	-0.553659
O	1.347630	-1.901207	-0.971657
H	2.100617	-1.767797	-1.555008
H	-3.020427	-0.134895	0.194387
H	1.590915	-1.427027	-0.145492
O	-0.646065	-0.223198	-1.848643
H	-0.352420	0.645527	-1.514713
O	0.083939	2.210764	-0.590460
H	-0.687854	2.759599	-0.758848
O	1.967841	-0.513798	1.303124
H	1.106510	-0.104331	1.528628

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	0.988715
O1	H3	0.961882
H4	O15	0.975421
H5	O13	0.981667
H6	O17	0.962268
O7	H11	0.962377
O7	H8	0.987684
O9	H12	0.983149
O9	H10	0.961814
O13	H14	0.975920
O15	H16	0.961893
O17	H18	0.980003

Solvation input


CPCM Dielectric	-0.06180540Eh
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	-457.71772787	Eh
Nuclear Repulsion	297.30923797	Eh
Electronic Energy	-755.02696584	Eh
One Electron Energy	-1222.96486279	Eh
Two Electron Energy	467.93789696	Eh
Potential Energy	-912.59003836	Eh
Kinetic Energy	454.87231049	Eh
Virial Ratio	2.00625542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49574	0.00002	-0.49572
y	2.17306	0.10649	2.27956
z	0.74872	0.28623	1.03495
μ [Debye]			6.48693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71772787	Eh
Dispersion correction	-0.00593359	Eh
Final Single Point Energy	-457.6759903	Eh
CPCM Dielectric	-0.0618054	Eh
Nuclear Repulsion	297.30923797	Eh

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