/6H2O/6Agua-solo/water CONF5_orca

Title:	/6H2O/6Agua-solo/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498785
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF5_orca
O	-1.276323	-1.212307	1.035286
H	-2.060127	-1.409599	1.561970
H	-1.174698	-0.234080	1.080414
H	-0.131784	1.180231	-1.395519
H	-1.083923	-2.311089	-1.864577
H	1.911236	0.635315	0.950546
O	-0.898008	1.477614	1.054424
H	-1.356560	1.911559	1.783255
O	1.918351	-0.673469	-0.196668
H	1.326474	-1.296213	0.243814
H	0.059363	1.519106	1.285752
H	1.349872	-0.257871	-0.886910
O	-1.589714	-1.524646	-1.634574
H	-1.536566	-1.474914	-0.652877
O	0.214247	0.494067	-1.979320
H	-0.467020	-0.215989	-1.940838
O	1.762919	1.390736	1.566143
H	2.149600	2.149687	1.117746

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	0.984526
O1	H2	0.964712
H4	O15	0.965081
H5	O13	0.962922
H6	O17	0.985707
O7	H8	0.964247
O7	H11	0.985796
O9	H10	0.965481
O9	H12	0.986065
O13	H14	0.984392
O15	H16	0.984777
O17	H18	0.962595

Solvation input


CPCM Dielectric	-0.05591189Eh
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	-457.71456534	Eh
Nuclear Repulsion	295.90175317	Eh
Electronic Energy	-753.61631851	Eh
One Electron Energy	-1220.01269719	Eh
Two Electron Energy	466.39637868	Eh
Potential Energy	-912.56403399	Eh
Kinetic Energy	454.84946865	Eh
Virial Ratio	2.00629900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06299	-0.04324	-1.10623
y	0.24318	0.01775	0.26092
z	1.32528	0.06916	1.39444
μ [Debye]			4.57262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71456534	Eh
Dispersion correction	-0.00595563	Eh
Final Single Point Energy	-457.6753333	Eh
CPCM Dielectric	-0.05591189	Eh
Nuclear Repulsion	295.90175317	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF5_orca
O	-1.279662	-1.211099	1.039112
H	-2.070230	-1.404823	1.552101
H	-1.176392	-0.233072	1.085090
H	-0.129764	1.181542	-1.403175
H	-1.086043	-2.309680	-1.864149
H	1.910873	0.637933	0.950989
O	-0.899744	1.479683	1.055341
H	-1.355341	1.904105	1.788872
O	1.922067	-0.670624	-0.196608
H	1.339693	-1.302945	0.237945
H	0.057123	1.517878	1.286477
H	1.350490	-0.261400	-0.886637
O	-1.590904	-1.524196	-1.631492
H	-1.531954	-1.475056	-0.649771
O	0.214319	0.491671	-1.980726
H	-0.468786	-0.215712	-1.937265
O	1.762360	1.393099	1.565650
H	2.149239	2.150835	1.116311

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	0.984538
O1	H2	0.962125
H4	O15	0.963265
H5	O13	0.962288
H6	O17	0.984957
O7	H8	0.962170
O7	H11	0.985128
O9	H10	0.963237
O9	H12	0.985040
O13	H14	0.984716
O15	H16	0.984333
O17	H18	0.962156

Solvation input


CPCM Dielectric	-0.05597698Eh
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	-457.71446019	Eh
Nuclear Repulsion	295.82986626	Eh
Electronic Energy	-753.54432645	Eh
One Electron Energy	-1219.85828316	Eh
Two Electron Energy	466.31395671	Eh
Potential Energy	-912.59033785	Eh
Kinetic Energy	454.87587766	Eh
Virial Ratio	2.00624035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05540	-0.04241	-1.09782
y	0.22685	0.01694	0.24379
z	1.31033	0.06956	1.37989
μ [Debye]			4.52463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71446019	Eh
Dispersion correction	-0.00594869	Eh
Final Single Point Energy	-457.675353	Eh
CPCM Dielectric	-0.05597698	Eh
Nuclear Repulsion	295.82986626	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF5_orca
O	-1.279662	-1.211099	1.039112
H	-2.070230	-1.404823	1.552101
H	-1.176392	-0.233072	1.085090
H	-0.129764	1.181542	-1.403175
H	-1.086043	-2.309680	-1.864149
H	1.910873	0.637933	0.950989
O	-0.899744	1.479683	1.055341
H	-1.355341	1.904105	1.788872
O	1.922067	-0.670624	-0.196608
H	1.339693	-1.302945	0.237945
H	0.057123	1.517878	1.286477
H	1.350490	-0.261400	-0.886637
O	-1.590904	-1.524196	-1.631492
H	-1.531954	-1.475056	-0.649771
O	0.214319	0.491671	-1.980726
H	-0.468786	-0.215712	-1.937265
O	1.762360	1.393099	1.565650
H	2.149239	2.150835	1.116311

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	0.984538
O1	H2	0.962125
H4	O15	0.963265
H5	O13	0.962288
H6	O17	0.984957
O7	H8	0.962170
O7	H11	0.985128
O9	H10	0.963237
O9	H12	0.985040
O13	H14	0.984716
O15	H16	0.984333
O17	H18	0.962156

Solvation input


CPCM Dielectric	-0.05597906Eh
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	-457.71438535	Eh
Nuclear Repulsion	295.82986626	Eh
Electronic Energy	-753.54425161	Eh
One Electron Energy	-1219.85402252	Eh
Two Electron Energy	466.30977091	Eh
Potential Energy	-912.58523951	Eh
Kinetic Energy	454.87085416	Eh
Virial Ratio	2.00625129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05540	-0.04251	-1.09791
y	0.22685	0.01692	0.24377
z	1.31033	0.06994	1.38027
μ [Debye]			4.52553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71438535	Eh
Dispersion correction	-0.00594869	Eh
Final Single Point Energy	-457.67527816	Eh
CPCM Dielectric	-0.05597906	Eh
Nuclear Repulsion	295.82986626	Eh

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