/6H2O/6Agua-solo/acidity/water CONF46_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498912
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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]

17
/6H2O/6Agua-solo/acidity/water CONF46_orca
O	0.421322	0.508333	-0.680253
H	0.487747	1.762063	0.490960
H	1.083182	0.720839	-1.345365
H	-0.880553	1.426435	-1.182417
H	-0.297359	-0.808236	-1.212203
H	1.257510	-0.276581	0.466652
O	-0.316142	-2.708458	1.108067
H	-0.588490	-2.447599	0.211709
O	0.511730	2.449711	1.201820
H	-0.000573	2.053029	1.911590
H	0.422375	-2.093702	1.281574
H	1.585873	-0.191373	1.975177
O	-0.752835	-1.658984	-1.504636
H	-0.064592	-2.158414	-1.950602
O	-1.645445	2.006537	-1.435957
H	-1.706362	2.626056	-0.704775
O	1.717078	-0.763486	1.213454

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962077
H2	O9	0.989321
H4	O15	0.992905
H5	O13	1.008339
H6	O17	1.002992
O7	H8	0.972460
O7	H11	0.976441
O9	H10	0.961033
H12	O17	0.961639
O13	H14	0.960205
O15	H16	0.960282

Solvation input


CPCM Dielectric	-0.13549071Eh
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	-457.22119853	Eh
Nuclear Repulsion	277.76169003	Eh
Electronic Energy	-734.98288856	Eh
One Electron Energy	-1194.54741749	Eh
Two Electron Energy	459.56452892	Eh
Potential Energy	-911.70000895	Eh
Kinetic Energy	454.47881042	Eh
Virial Ratio	2.00603414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.19024	-0.01225	1.17800
y	0.77087	-0.14039	0.63048
z	0.10171	0.17302	0.27474
μ [Debye]			3.46717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22119853	Eh
Dispersion correction	-0.00546813	Eh
Final Single Point Energy	-457.18283146	Eh
CPCM Dielectric	-0.13549071	Eh
Nuclear Repulsion	277.76169003	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF46_orca
O	0.421860	0.509889	-0.674755
H	0.505513	1.761035	0.490872
H	1.084623	0.722219	-1.339407
H	-0.880448	1.427820	-1.182948
H	-0.295332	-0.806437	-1.208223
H	1.252284	-0.282980	0.467726
O	-0.312283	-2.709881	1.106218
H	-0.581907	-2.453038	0.207506
O	0.496807	2.458521	1.192487
H	0.005307	2.049464	1.909924
H	0.423005	-2.095076	1.281292
H	1.580754	-0.193245	1.976342
O	-0.756683	-1.653217	-1.501004
H	-0.071701	-2.155609	-1.950842
O	-1.648029	2.003490	-1.436473
H	-1.707477	2.627255	-0.708730
O	1.718180	-0.764040	1.214796

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962341
H2	O9	0.989356
H4	O15	0.992397
H5	O13	1.007771
H6	O17	1.003290
O7	H8	0.972805
O7	H11	0.974312
O9	H10	0.961049
H12	O17	0.961585
O13	H14	0.961224
O15	H16	0.960326

Solvation input


CPCM Dielectric	-0.13569124Eh
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	-457.22126065	Eh
Nuclear Repulsion	277.85962325	Eh
Electronic Energy	-735.08088390	Eh
One Electron Energy	-1194.74283011	Eh
Two Electron Energy	459.66194621	Eh
Potential Energy	-911.70387886	Eh
Kinetic Energy	454.48261821	Eh
Virial Ratio	2.00602585

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.22800	-0.01548	1.21251
y	0.74442	-0.14335	0.60107
z	0.10462	0.16837	0.27299
μ [Debye]			3.50916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22126065	Eh
Dispersion correction	-0.00547159	Eh
Final Single Point Energy	-457.18285717	Eh
CPCM Dielectric	-0.13569124	Eh
Nuclear Repulsion	277.85962325	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF46_orca
O	0.425546	0.510197	-0.670799
H	0.493942	1.765417	0.482823
H	1.089327	0.722999	-1.334490
H	-0.882647	1.425240	-1.181356
H	-0.297228	-0.803445	-1.204174
H	1.251317	-0.282384	0.470799
O	-0.305379	-2.716501	1.101496
H	-0.579105	-2.454523	0.205308
O	0.502543	2.456743	1.188915
H	0.011411	2.053382	1.909200
H	0.423924	-2.098420	1.281478
H	1.576791	-0.197102	1.980212
O	-0.760243	-1.648738	-1.497274
H	-0.076860	-2.150540	-1.951600
O	-1.647828	2.001352	-1.439293
H	-1.708663	2.627312	-0.713504
O	1.717628	-0.764817	1.217036

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962484
H2	O9	0.988216
H4	O15	0.991937
H5	O13	1.007378
H6	O17	1.003522
O7	H8	0.972991
O7	H11	0.972780
O9	H10	0.960584
H12	O17	0.961547
O13	H14	0.961889
O15	H16	0.960363

Solvation input


CPCM Dielectric	-0.13563501Eh
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	-457.22131773	Eh
Nuclear Repulsion	277.94745193	Eh
Electronic Energy	-735.16876965	Eh
One Electron Energy	-1194.92140924	Eh
Two Electron Energy	459.75263959	Eh
Potential Energy	-911.71084410	Eh
Kinetic Energy	454.48952638	Eh
Virial Ratio	2.00601068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.19844	-0.02204	1.17640
y	0.75996	-0.14254	0.61742
z	0.10745	0.16053	0.26797
μ [Debye]			3.44500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22131773	Eh
Dispersion correction	-0.00547352	Eh
Final Single Point Energy	-457.18288688	Eh
CPCM Dielectric	-0.13563501	Eh
Nuclear Repulsion	277.94745193	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF46_orca
O	0.428837	0.510279	-0.667699
H	0.493693	1.766137	0.479130
H	1.093368	0.721329	-1.331113
H	-0.881720	1.425591	-1.184144
H	-0.303278	-0.799535	-1.200368
H	1.253089	-0.276589	0.475199
O	-0.304771	-2.720071	1.098899
H	-0.577098	-2.457122	0.202585
O	0.497718	2.461645	1.181931
H	0.018920	2.055352	1.909015
H	0.430283	-2.108736	1.277925
H	1.574776	-0.200617	1.985831
O	-0.764118	-1.645728	-1.494079
H	-0.080584	-2.143943	-1.951786
O	-1.650505	1.997125	-1.440032
H	-1.709071	2.626550	-0.717035
O	1.714947	-0.765486	1.220489

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962425
H2	O9	0.988775
H4	O15	0.991544
H5	O13	1.007314
H6	O17	1.003888
O7	H8	0.972976
O7	H11	0.972669
O9	H10	0.960715
H12	O17	0.961495
O13	H14	0.961734
O15	H16	0.960380

Solvation input


CPCM Dielectric	-0.13566386Eh
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	-457.22134522	Eh
Nuclear Repulsion	277.96978495	Eh
Electronic Energy	-735.19113018	Eh
One Electron Energy	-1194.97380435	Eh
Two Electron Energy	459.78267418	Eh
Potential Energy	-911.71003878	Eh
Kinetic Energy	454.48869355	Eh
Virial Ratio	2.00601258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.22263	-0.02646	1.19618
y	0.76109	-0.14277	0.61832
z	0.10878	0.15475	0.26354
μ [Debye]			3.48755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22134522	Eh
Dispersion correction	-0.00547288	Eh
Final Single Point Energy	-457.18290022	Eh
CPCM Dielectric	-0.13566386	Eh
Nuclear Repulsion	277.96978495	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF46_orca
O	0.428837	0.510279	-0.667699
H	0.493693	1.766137	0.479130
H	1.093368	0.721329	-1.331113
H	-0.881720	1.425591	-1.184144
H	-0.303278	-0.799535	-1.200368
H	1.253089	-0.276589	0.475199
O	-0.304771	-2.720071	1.098899
H	-0.577098	-2.457122	0.202585
O	0.497718	2.461645	1.181931
H	0.018920	2.055352	1.909015
H	0.430283	-2.108736	1.277925
H	1.574776	-0.200617	1.985831
O	-0.764118	-1.645728	-1.494079
H	-0.080584	-2.143943	-1.951786
O	-1.650505	1.997125	-1.440032
H	-1.709071	2.626550	-0.717035
O	1.714947	-0.765486	1.220489

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962425
H2	O9	0.988775
H4	O15	0.991544
H5	O13	1.007314
H6	O17	1.003888
O7	H8	0.972976
O7	H11	0.972669
O9	H10	0.960715
H12	O17	0.961495
O13	H14	0.961734
O15	H16	0.960380

Solvation input


CPCM Dielectric	-0.13566427Eh
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	-457.22134663	Eh
Nuclear Repulsion	277.96978495	Eh
Electronic Energy	-735.19113158	Eh
One Electron Energy	-1194.97381165	Eh
Two Electron Energy	459.78268007	Eh
Potential Energy	-911.71007140	Eh
Kinetic Energy	454.48872478	Eh
Virial Ratio	2.00601252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.22263	-0.02674	1.19590
y	0.76109	-0.14290	0.61820
z	0.10878	0.15457	0.26335
μ [Debye]			3.48671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22134663	Eh
Dispersion correction	-0.00547288	Eh
Final Single Point Energy	-457.18290162	Eh
CPCM Dielectric	-0.13566427	Eh
Nuclear Repulsion	277.96978495	Eh

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