/6H2O/6Agua-solo/water CONF65_orca

Title:	/6H2O/6Agua-solo/water CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498805
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 CONF65_orca
O	-0.980760	-2.308499	-0.958982
H	-0.832929	-2.120732	-0.001701
H	-1.927261	-2.193618	-1.089011
H	-0.039769	2.378816	1.901393
H	-0.147503	-2.538276	2.026192
H	1.083243	-0.175609	-1.812636
O	-0.944052	2.004369	-1.036311
H	-0.712179	2.724520	-1.630578
O	1.656045	-0.127043	1.296302
H	1.287735	0.787710	1.260991
H	-0.547258	1.201891	-1.451595
H	1.911054	-0.317788	0.388671
O	-0.491980	-1.734275	1.625796
H	0.293621	-1.144333	1.535931
O	0.575651	2.340637	1.162634
H	0.003151	2.248160	0.364078
O	0.180478	-0.182532	-2.145289
H	-0.236202	-0.970457	-1.721842

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	0.986660
O1	H3	0.962273
H4	O15	0.962270
H5	O13	0.961977
H6	O17	0.962128
O7	H11	0.986852
O7	H8	0.962048
O9	H10	0.986748
O9	H12	0.961877
O13	H14	0.986548
O15	H16	0.986914
O17	H18	0.986790

Solvation input


CPCM Dielectric	-0.06108536Eh
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	-457.71391626	Eh
Nuclear Repulsion	286.71311307	Eh
Electronic Energy	-744.42702933	Eh
One Electron Energy	-1201.66646161	Eh
Two Electron Energy	457.23943228	Eh
Potential Energy	-912.60918152	Eh
Kinetic Energy	454.89526525	Eh
Virial Ratio	2.00619626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12064	-0.00839	0.11226
y	-0.08742	-0.00324	-0.09066
z	-0.09856	-0.00165	-0.10021
μ [Debye]			0.44653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71391626	Eh
Dispersion correction	-0.00543509	Eh
Final Single Point Energy	-457.67582643	Eh
CPCM Dielectric	-0.06108536	Eh
Nuclear Repulsion	286.71311307	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF65_orca
O	-0.983944	-2.306947	-0.958820
H	-0.829334	-2.123794	-0.001662
H	-1.929803	-2.183869	-1.082840
H	-0.044560	2.375120	1.900074
H	-0.142270	-2.539800	2.021004
H	1.083725	-0.181709	-1.807977
O	-0.942742	2.002243	-1.036753
H	-0.713285	2.723678	-1.630385
O	1.656940	-0.126251	1.297044
H	1.286309	0.787742	1.263192
H	-0.543755	1.201250	-1.452423
H	1.911888	-0.315557	0.388763
O	-0.490918	-1.734862	1.626103
H	0.291942	-1.141464	1.536528
O	0.573667	2.341668	1.163694
H	0.004515	2.247906	0.362994
O	0.183974	-0.183792	-2.147898
H	-0.241266	-0.968625	-1.726596

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	0.986712
O1	H3	0.961862
H4	O15	0.962070
H5	O13	0.961991
H6	O17	0.961822
O7	H11	0.986692
O7	H8	0.962038
O9	H10	0.986862
O9	H12	0.962190
O13	H14	0.986415
O15	H16	0.986836
O17	H18	0.987060

Solvation input


CPCM Dielectric	-0.06117218Eh
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	-457.71393689	Eh
Nuclear Repulsion	286.68308896	Eh
Electronic Energy	-744.39702585	Eh
One Electron Energy	-1201.59406849	Eh
Two Electron Energy	457.19704265	Eh
Potential Energy	-912.60976987	Eh
Kinetic Energy	454.89583298	Eh
Virial Ratio	2.00619505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11666	-0.00805	0.10861
y	-0.08593	-0.00293	-0.08886
z	-0.09661	-0.00136	-0.09797
μ [Debye]			0.43501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71393689	Eh
Dispersion correction	-0.0054361	Eh
Final Single Point Energy	-457.6758573	Eh
CPCM Dielectric	-0.06117218	Eh
Nuclear Repulsion	286.68308896	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF65_orca
O	-0.987504	-2.305795	-0.956859
H	-0.833631	-2.117521	-0.000698
H	-1.932451	-2.178013	-1.082461
H	-0.047864	2.373437	1.900508
H	-0.140600	-2.542684	2.017807
H	1.085007	-0.182959	-1.812048
O	-0.941657	2.000671	-1.037740
H	-0.712658	2.722487	-1.631042
O	1.657958	-0.124413	1.298450
H	1.286233	0.789000	1.263702
H	-0.542400	1.199946	-1.453387
H	1.914059	-0.313893	0.390493
O	-0.488226	-1.735411	1.626793
H	0.296018	-1.144213	1.536611
O	0.570882	2.342020	1.164519
H	0.002201	2.246444	0.363775
O	0.184518	-0.186252	-2.149685
H	-0.238807	-0.969916	-1.724693

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	0.986594
O1	H3	0.961784
H4	O15	0.962036
H5	O13	0.961990
H6	O17	0.961712
O7	H11	0.986574
O7	H8	0.962012
O9	H10	0.986768
O9	H12	0.962225
O13	H14	0.986249
O15	H16	0.986774
O17	H18	0.986890

Solvation input


CPCM Dielectric	-0.06125208Eh
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	-457.71393109	Eh
Nuclear Repulsion	286.66102535	Eh
Electronic Energy	-744.37495644	Eh
One Electron Energy	-1201.54611861	Eh
Two Electron Energy	457.17116217	Eh
Potential Energy	-912.61101109	Eh
Kinetic Energy	454.89708000	Eh
Virial Ratio	2.00619228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11917	-0.00787	0.11129
y	-0.08284	-0.00225	-0.08509
z	-0.10187	-0.00179	-0.10367
μ [Debye]			0.44297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71393109	Eh
Dispersion correction	-0.0054348	Eh
Final Single Point Energy	-457.67586281	Eh
CPCM Dielectric	-0.06125208	Eh
Nuclear Repulsion	286.66102535	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF65_orca
O	-0.987504	-2.305795	-0.956859
H	-0.833631	-2.117521	-0.000698
H	-1.932451	-2.178013	-1.082461
H	-0.047864	2.373437	1.900508
H	-0.140600	-2.542684	2.017807
H	1.085007	-0.182959	-1.812048
O	-0.941657	2.000671	-1.037740
H	-0.712658	2.722487	-1.631042
O	1.657958	-0.124413	1.298450
H	1.286233	0.789000	1.263702
H	-0.542400	1.199946	-1.453387
H	1.914059	-0.313893	0.390493
O	-0.488226	-1.735411	1.626793
H	0.296018	-1.144213	1.536611
O	0.570882	2.342020	1.164519
H	0.002201	2.246444	0.363775
O	0.184518	-0.186252	-2.149685
H	-0.238807	-0.969916	-1.724693

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	0.986594
O1	H3	0.961784
H4	O15	0.962036
H5	O13	0.961990
H6	O17	0.961712
O7	H11	0.986574
O7	H8	0.962012
O9	H10	0.986768
O9	H12	0.962225
O13	H14	0.986249
O15	H16	0.986774
O17	H18	0.986890

Solvation input


CPCM Dielectric	-0.06122629Eh
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	-457.71392928	Eh
Nuclear Repulsion	286.66102535	Eh
Electronic Energy	-744.37495463	Eh
One Electron Energy	-1201.54649483	Eh
Two Electron Energy	457.17154020	Eh
Potential Energy	-912.61112320	Eh
Kinetic Energy	454.89719392	Eh
Virial Ratio	2.00619203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11917	-0.00789	0.11127
y	-0.08284	-0.00218	-0.08502
z	-0.10187	-0.00179	-0.10366
μ [Debye]			0.44285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71392928	Eh
Dispersion correction	-0.0054348	Eh
Final Single Point Energy	-457.675861	Eh
CPCM Dielectric	-0.06122629	Eh
Nuclear Repulsion	286.66102535	Eh

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