/6H2O/6Agua-solo/water CONF52_orca

Title:	/6H2O/6Agua-solo/water CONF52_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498787
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 CONF52_orca
O	-1.579057	-2.216991	-0.291257
H	-1.703995	-1.517744	-0.972097
H	-1.509175	-3.034026	-0.792573
H	1.512987	3.033938	0.790877
H	1.141390	-0.928199	-0.660506
H	-1.429746	0.521001	-1.411463
O	-1.044234	1.548829	-0.070031
H	-1.129940	0.928983	0.658518
O	1.664762	0.162137	2.075961
H	2.551655	-0.075973	2.361640
H	-0.105871	1.825547	-0.034136
H	1.423410	-0.521587	1.411286
O	1.051664	-1.549732	0.066910
H	0.111757	-1.824531	0.028333
O	1.587452	2.216618	0.290641
H	1.706262	1.517892	0.973139
O	-1.681574	-0.160783	-2.073990
H	-2.578131	0.071177	-2.334062

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	0.961118
O1	H2	0.983920
H4	O15	0.961142
H5	O13	0.960983
H6	O17	0.983458
O7	H11	0.978972
O7	H8	0.960384
O9	H12	0.983627
O9	H10	0.961711
O13	H14	0.980014
O15	H16	0.983940
O17	H18	0.961903

Solvation input


CPCM Dielectric	-0.05518004Eh
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	-457.71108891	Eh
Nuclear Repulsion	286.11586203	Eh
Electronic Energy	-743.82695094	Eh
One Electron Energy	-1200.59885154	Eh
Two Electron Energy	456.77190060	Eh
Potential Energy	-912.61830688	Eh
Kinetic Energy	454.90721798	Eh
Virial Ratio	2.00616361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00618	-0.00196	-0.00813
y	-0.00306	-0.00099	-0.00405
z	0.01872	-0.00090	0.01782
μ [Debye]			0.05085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71108891	Eh
Dispersion correction	-0.00553594	Eh
Final Single Point Energy	-457.67322875	Eh
CPCM Dielectric	-0.05518004	Eh
Nuclear Repulsion	286.11586203	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF52_orca
O	-1.582344	-2.215197	-0.294167
H	-1.700757	-1.517075	-0.977143
H	-1.511623	-3.033939	-0.794235
H	1.516206	3.034187	0.792832
H	1.148334	-0.927123	-0.657390
H	-1.423892	0.518911	-1.414189
O	-1.042411	1.547307	-0.074391
H	-1.138781	0.927761	0.655747
O	1.662439	0.159900	2.082535
H	2.559602	-0.067551	2.345370
H	-0.098994	1.815731	-0.031827
H	1.417099	-0.519090	1.413945
O	1.049644	-1.547954	0.071408
H	0.106190	-1.816961	0.025623
O	1.591410	2.215133	0.293930
H	1.702447	1.517468	0.978594
O	-1.679985	-0.158662	-2.080075
H	-2.584960	0.063704	-2.319375

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	0.961981
O1	H2	0.983795
H4	O15	0.961981
H5	O13	0.962454
H6	O17	0.983917
O7	H11	0.981783
O7	H8	0.962406
O9	H12	0.983988
O9	H10	0.962142
O13	H14	0.982123
O15	H16	0.983784
O17	H18	0.962128

Solvation input


CPCM Dielectric	-0.05562747Eh
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	-457.71132158	Eh
Nuclear Repulsion	286.04548630	Eh
Electronic Energy	-743.75680788	Eh
One Electron Energy	-1200.45188546	Eh
Two Electron Energy	456.69507758	Eh
Potential Energy	-912.60591072	Eh
Kinetic Energy	454.89458914	Eh
Virial Ratio	2.00619206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00552	-0.00183	-0.00735
y	-0.00419	-0.00067	-0.00486
z	0.01621	-0.00093	0.01528
μ [Debye]			0.04485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71132158	Eh
Dispersion correction	-0.00554102	Eh
Final Single Point Energy	-457.67343067	Eh
CPCM Dielectric	-0.05562747	Eh
Nuclear Repulsion	286.0454863	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF52_orca
O	-1.582759	-2.210436	-0.300780
H	-1.700976	-1.514607	-0.985806
H	-1.514774	-3.031177	-0.799093
H	1.520952	3.030937	0.797043
H	1.154606	-0.924247	-0.650104
H	-1.414529	0.515228	-1.422255
O	-1.036647	1.539785	-0.085075
H	-1.146716	0.924864	0.648830
O	1.660604	0.157716	2.094658
H	2.574672	-0.052361	2.316791
H	-0.091770	1.809433	-0.026309
H	1.406585	-0.515219	1.422192
O	1.043791	-1.540799	0.081929
H	0.098907	-1.809489	0.022006
O	1.592055	2.209209	0.300742
H	1.702682	1.514548	0.988115
O	-1.679307	-0.157157	-2.091080
H	-2.597737	0.050303	-2.294607

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	0.962577
O1	H2	0.983572
H4	O15	0.962604
H5	O13	0.963477
H6	O17	0.984650
O7	H11	0.984356
O7	H8	0.963774
O9	H12	0.984671
O9	H10	0.963844
O13	H14	0.984170
O15	H16	0.983501
O17	H18	0.963315

Solvation input


CPCM Dielectric	-0.05601638Eh
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	-457.71150177	Eh
Nuclear Repulsion	286.18940673	Eh
Electronic Energy	-743.90090850	Eh
One Electron Energy	-1200.73650641	Eh
Two Electron Energy	456.83559791	Eh
Potential Energy	-912.58915077	Eh
Kinetic Energy	454.87764900	Eh
Virial Ratio	2.00622992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00298	-0.00135	-0.00433
y	0.00131	-0.00007	0.00124
z	0.01333	-0.00094	0.01239
μ [Debye]			0.03350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71150177	Eh
Dispersion correction	-0.00555291	Eh
Final Single Point Energy	-457.67348423	Eh
CPCM Dielectric	-0.05601638	Eh
Nuclear Repulsion	286.18940673	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF52_orca
O	-1.582194	-2.210936	-0.301629
H	-1.699846	-1.515021	-0.986803
H	-1.513541	-3.031411	-0.799832
H	1.519571	3.031318	0.798011
H	1.152234	-0.923513	-0.648334
H	-1.418006	0.516549	-1.421945
O	-1.035133	1.540344	-0.085353
H	-1.144204	0.924312	0.646918
O	1.663640	0.158165	2.093067
H	2.574576	-0.053598	2.319592
H	-0.089813	1.806838	-0.029979
H	1.410341	-0.516533	1.422142
O	1.042243	-1.540919	0.082472
H	0.097213	-1.807882	0.024897
O	1.591085	2.210056	0.301494
H	1.701327	1.515007	0.988696
O	-1.681749	-0.157266	-2.089692
H	-2.598096	0.051021	-2.296527

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	0.962340
O1	H2	0.983668
H4	O15	0.962349
H5	O13	0.962998
H6	O17	0.984618
O7	H11	0.983725
O7	H8	0.963127
O9	H12	0.984641
O9	H10	0.962269
O13	H14	0.983700
O15	H16	0.983612
O17	H18	0.962214

Solvation input


CPCM Dielectric	-0.05589352Eh
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	-457.71152381	Eh
Nuclear Repulsion	286.24186055	Eh
Electronic Energy	-743.95338437	Eh
One Electron Energy	-1200.83153867	Eh
Two Electron Energy	456.87815430	Eh
Potential Energy	-912.59638111	Eh
Kinetic Energy	454.88485729	Eh
Virial Ratio	2.00621403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00335	-0.00143	-0.00478
y	-0.00150	-0.00027	-0.00177
z	0.01342	-0.00090	0.01251
μ [Debye]			0.03435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71152381	Eh
Dispersion correction	-0.00555384	Eh
Final Single Point Energy	-457.67349672	Eh
CPCM Dielectric	-0.05589352	Eh
Nuclear Repulsion	286.24186055	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF52_orca
O	-1.582194	-2.210936	-0.301629
H	-1.699846	-1.515021	-0.986803
H	-1.513541	-3.031411	-0.799832
H	1.519571	3.031318	0.798011
H	1.152234	-0.923513	-0.648334
H	-1.418006	0.516549	-1.421945
O	-1.035133	1.540344	-0.085353
H	-1.144204	0.924312	0.646918
O	1.663640	0.158165	2.093067
H	2.574576	-0.053598	2.319592
H	-0.089813	1.806838	-0.029979
H	1.410341	-0.516533	1.422142
O	1.042243	-1.540919	0.082472
H	0.097213	-1.807882	0.024897
O	1.591085	2.210056	0.301494
H	1.701327	1.515007	0.988696
O	-1.681749	-0.157266	-2.089692
H	-2.598096	0.051021	-2.296527

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	0.962340
O1	H2	0.983668
H4	O15	0.962349
H5	O13	0.962998
H6	O17	0.984618
O7	H11	0.983725
O7	H8	0.963127
O9	H12	0.984641
O9	H10	0.962269
O13	H14	0.983700
O15	H16	0.983612
O17	H18	0.962214

Solvation input


CPCM Dielectric	-0.05589432Eh
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	-457.71150320	Eh
Nuclear Repulsion	286.24186055	Eh
Electronic Energy	-743.95336375	Eh
One Electron Energy	-1200.83052007	Eh
Two Electron Energy	456.87715632	Eh
Potential Energy	-912.59496296	Eh
Kinetic Energy	454.88345976	Eh
Virial Ratio	2.00621707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00335	-0.00140	-0.00475
y	-0.00150	-0.00028	-0.00178
z	0.01342	-0.00086	0.01256
μ [Debye]			0.03442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7115032	Eh
Dispersion correction	-0.00555384	Eh
Final Single Point Energy	-457.6734761	Eh
CPCM Dielectric	-0.05589432	Eh
Nuclear Repulsion	286.24186055	Eh

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