/5H2O/5H2O-solo/water CONF32_orca

Title:	/5H2O/5H2O-solo/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495447
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF32_orca
O	0.019633	0.449881	2.188289
H	-0.619200	-0.145535	1.728943
H	-0.521540	0.999314	2.764240
H	-1.143099	-1.439294	0.084783
O	-0.121230	-1.911577	-1.211220
H	0.300793	-1.064878	-1.489770
O	1.037149	0.416795	-1.942114
H	0.974775	1.025155	-1.167347
H	-0.695590	-2.153493	-1.944172
H	1.973864	0.208255	-2.011065
O	-1.720119	-1.106864	0.813469
H	-2.270128	-0.438286	0.390246
O	0.840490	2.066704	0.189571
H	1.749815	2.302666	0.395910
H	0.555171	1.484696	0.933479

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	0.986725
O1	H3	0.962530
H4	O11	0.987140
O5	H9	0.962097
O5	H6	0.986201
O7	H8	0.987044
O7	H10	0.962122
O11	H12	0.963651
O13	H14	0.961835
O13	H15	0.986681

Solvation input


CPCM Dielectric	-0.05064747Eh
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	-381.42683767	Eh
Nuclear Repulsion	207.74310390	Eh
Electronic Energy	-589.16994157	Eh
One Electron Energy	-939.41359656	Eh
Two Electron Energy	350.24365499	Eh
Potential Energy	-760.49921944	Eh
Kinetic Energy	379.07238177	Eh
Virial Ratio	2.00621110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16066	0.00187	0.16253
y	0.78968	0.01396	0.80363
z	-0.32524	0.00241	-0.32283
μ [Debye]			2.23975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42683767	Eh
Dispersion correction	-0.00410826	Eh
Final Single Point Energy	-381.39508542	Eh
CPCM Dielectric	-0.05064747	Eh
Nuclear Repulsion	207.7431039	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF32_orca
O	0.019878	0.450663	2.190610
H	-0.622278	-0.135897	1.726268
H	-0.521618	1.002745	2.762688
H	-1.151611	-1.435856	0.066535
O	-0.116322	-1.913138	-1.212127
H	0.304266	-1.065496	-1.489571
O	1.037689	0.415213	-1.943184
H	0.969034	1.023726	-1.169560
H	-0.696521	-2.149284	-1.942154
H	1.975152	0.209023	-2.007327
O	-1.708519	-1.109170	0.812687
H	-2.277781	-0.447173	0.406795
O	0.843557	2.063909	0.188582
H	1.752927	2.296799	0.398419
H	0.552928	1.487472	0.934589

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	0.985916
O1	H3	0.961918
H4	O11	0.986718
O5	H9	0.961943
O5	H6	0.986086
O7	H8	0.986659
O7	H10	0.962011
O11	H12	0.962833
O13	H14	0.961885
O13	H15	0.986545

Solvation input


CPCM Dielectric	-0.05095395Eh
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	-381.42688627	Eh
Nuclear Repulsion	207.83415940	Eh
Electronic Energy	-589.26104567	Eh
One Electron Energy	-939.59648583	Eh
Two Electron Energy	350.33544016	Eh
Potential Energy	-760.50787282	Eh
Kinetic Energy	379.08098654	Eh
Virial Ratio	2.00618839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10981	0.00347	0.11328
y	0.80831	0.01380	0.82211
z	-0.32167	-0.00080	-0.32246
μ [Debye]			2.26303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42688627	Eh
Dispersion correction	-0.00410873	Eh
Final Single Point Energy	-381.39511831	Eh
CPCM Dielectric	-0.05095395	Eh
Nuclear Repulsion	207.8341594	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF32_orca
O	0.016516	0.455787	2.195192
H	-0.618823	-0.133912	1.725600
H	-0.534527	1.008123	2.757526
H	-1.139163	-1.427575	0.066924
O	-0.118707	-1.912288	-1.216298
H	0.307905	-1.067091	-1.492783
O	1.037363	0.414271	-1.943515
H	0.966886	1.019420	-1.167846
H	-0.704517	-2.139590	-1.944587
H	1.974922	0.208407	-2.006237
O	-1.700524	-1.111618	0.814171
H	-2.282500	-0.458338	0.413834
O	0.845185	2.061948	0.188657
H	1.755754	2.290660	0.398308
H	0.555007	1.485329	0.934304

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	0.985859
O1	H3	0.961740
H4	O11	0.986576
O5	H9	0.961896
O5	H6	0.986306
O7	H8	0.986324
O7	H10	0.961941
O11	H12	0.962154
O13	H14	0.961976
O13	H15	0.986247

Solvation input


CPCM Dielectric	-0.05102780Eh
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	-381.42693665	Eh
Nuclear Repulsion	207.88413355	Eh
Electronic Energy	-589.31107019	Eh
One Electron Energy	-939.68423113	Eh
Two Electron Energy	350.37316093	Eh
Potential Energy	-760.51216432	Eh
Kinetic Energy	379.08522767	Eh
Virial Ratio	2.00617726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10095	0.00469	0.10564
y	0.80675	0.01442	0.82117
z	-0.32576	-0.00479	-0.33056
μ [Debye]			2.26597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42693665	Eh
Dispersion correction	-0.00411185	Eh
Final Single Point Energy	-381.39514355	Eh
CPCM Dielectric	-0.0510278	Eh
Nuclear Repulsion	207.88413355	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF32_orca
O	0.010189	0.466033	2.202030
H	-0.615249	-0.132007	1.728767
H	-0.554006	1.020474	2.749995
H	-1.127100	-1.425762	0.064003
O	-0.120572	-1.909495	-1.225481
H	0.305439	-1.062987	-1.500045
O	1.040602	0.411890	-1.944754
H	0.968088	1.015743	-1.168344
H	-0.717681	-2.125736	-1.948369
H	1.978260	0.205761	-2.004489
O	-1.683866	-1.117462	0.818734
H	-2.289318	-0.479060	0.428118
O	0.850025	2.058298	0.187696
H	1.762531	2.278470	0.398738
H	0.553428	1.489363	0.936650

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	0.986307
O1	H3	0.962282
H4	O11	0.987247
O5	H9	0.962220
O5	H6	0.986634
O7	H8	0.986260
O7	H10	0.961904
O11	H12	0.962658
O13	H14	0.962124
O13	H15	0.986199

Solvation input


CPCM Dielectric	-0.05109861Eh
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	-381.42700897	Eh
Nuclear Repulsion	207.90501516	Eh
Electronic Energy	-589.33202413	Eh
One Electron Energy	-939.73013976	Eh
Two Electron Energy	350.39811563	Eh
Potential Energy	-760.51129029	Eh
Kinetic Energy	379.08428132	Eh
Virial Ratio	2.00617997

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05962	0.00570	0.06532
y	0.80384	0.01452	0.81836
z	-0.32581	-0.01019	-0.33599
μ [Debye]			2.25471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42700897	Eh
Dispersion correction	-0.00411146	Eh
Final Single Point Energy	-381.39516427	Eh
CPCM Dielectric	-0.05109861	Eh
Nuclear Repulsion	207.90501516	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF32_orca
O	-0.001250	0.479501	2.208665
H	-0.619710	-0.127078	1.735654
H	-0.573972	1.038879	2.743000
H	-1.115063	-1.432836	0.066420
O	-0.127461	-1.904182	-1.237561
H	0.308245	-1.060909	-1.509521
O	1.044223	0.411007	-1.946401
H	0.972735	1.013680	-1.168634
H	-0.734108	-2.106564	-1.956801
H	1.981605	0.203001	-2.005439
O	-1.666731	-1.128560	0.827062
H	-2.289144	-0.503226	0.442820
O	0.855823	2.054910	0.187958
H	1.770494	2.266772	0.398374
H	0.555077	1.489114	0.937652

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	0.987001
O1	H3	0.962511
H4	O11	0.987673
O5	H9	0.962437
O5	H6	0.987376
O7	H8	0.986533
O7	H10	0.961996
O11	H12	0.962332
O13	H14	0.962176
O13	H15	0.986212

Solvation input


CPCM Dielectric	-0.05109530Eh
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	-381.42706912	Eh
Nuclear Repulsion	207.87234121	Eh
Electronic Energy	-589.29941033	Eh
One Electron Energy	-939.67030417	Eh
Two Electron Energy	350.37089384	Eh
Potential Energy	-760.50935984	Eh
Kinetic Energy	379.08229072	Eh
Virial Ratio	2.00618541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03908	0.00657	0.04565
y	0.79530	0.01489	0.81019
z	-0.32955	-0.01465	-0.34420
μ [Debye]			2.24050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42706912	Eh
Dispersion correction	-0.00410763	Eh
Final Single Point Energy	-381.39518073	Eh
CPCM Dielectric	-0.0510953	Eh
Nuclear Repulsion	207.87234121	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF32_orca
O	-0.001250	0.479501	2.208665
H	-0.619710	-0.127078	1.735654
H	-0.573972	1.038879	2.743000
H	-1.115063	-1.432836	0.066420
O	-0.127461	-1.904182	-1.237561
H	0.308245	-1.060909	-1.509521
O	1.044223	0.411007	-1.946401
H	0.972735	1.013680	-1.168634
H	-0.734108	-2.106564	-1.956801
H	1.981605	0.203001	-2.005439
O	-1.666731	-1.128560	0.827062
H	-2.289144	-0.503226	0.442820
O	0.855823	2.054910	0.187958
H	1.770494	2.266772	0.398374
H	0.555077	1.489114	0.937652

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	0.987001
O1	H3	0.962511
H4	O11	0.987673
O5	H9	0.962437
O5	H6	0.987376
O7	H8	0.986533
O7	H10	0.961996
O11	H12	0.962332
O13	H14	0.962176
O13	H15	0.986212

Solvation input


CPCM Dielectric	-0.05109468Eh
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	-381.42705795	Eh
Nuclear Repulsion	207.87234121	Eh
Electronic Energy	-589.29939916	Eh
One Electron Energy	-939.66966190	Eh
Two Electron Energy	350.37026275	Eh
Potential Energy	-760.50864128	Eh
Kinetic Energy	379.08158334	Eh
Virial Ratio	2.00618726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03908	0.00674	0.04582
y	0.79530	0.01492	0.81022
z	-0.32955	-0.01464	-0.34419
μ [Debye]			2.24057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42705795	Eh
Dispersion correction	-0.00410763	Eh
Final Single Point Energy	-381.39516955	Eh
CPCM Dielectric	-0.05109468	Eh
Nuclear Repulsion	207.87234121	Eh

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