/9H2O/9Agua-solo/water CONF112

Title:	/9H2O/9Agua-solo/water CONF112_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497130
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF112_orca
O	-0.284150	0.583262	1.906834
H	-0.289525	0.904830	2.813999
H	0.638764	0.732586	1.575565
H	-1.071778	1.656641	0.755851
H	1.938329	-3.025243	0.807106
H	-1.140657	0.875553	-1.285354
O	1.446023	-0.719755	-1.216238
H	1.973829	-0.726287	-2.020530
O	-2.524498	-1.828916	-0.690131
H	-1.991203	-1.949025	0.132279
H	0.538639	-0.411273	-1.484762
H	-2.366185	-2.630366	-1.198160
O	1.232864	-3.071362	0.155715
H	1.350702	-2.264626	-0.389686
O	-1.319132	2.217140	-0.010527
H	-2.200916	2.557660	0.165795
O	-0.993499	0.105151	-1.861735
H	-1.570987	-0.594410	-1.481428
O	1.138864	3.384887	-0.489213
H	1.302769	3.130475	-1.402427
H	0.213521	3.115970	-0.334958
O	-0.971401	-2.097530	1.499163
H	-0.180234	-2.484181	1.067807
H	-0.719952	-1.173448	1.689993
O	2.098412	1.068314	0.779116
H	1.981998	0.426385	0.049301
H	1.858769	1.924438	0.372244

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	0.962488
O1	H3	0.991870
H4	O15	0.981162
H5	O13	0.961311
H6	O17	0.973339
O7	H8	0.962033
O7	H11	0.995295
O9	H10	0.987516
O9	H12	0.962018
O13	H14	0.980903
O15	H16	0.961554
O17	H18	0.983622
O19	H20	0.962055
O19	H21	0.975895
O22	H23	0.980567
O22	H24	0.976509
O25	H26	0.978905
O25	H27	0.977713

Solvation input


CPCM Dielectric	-0.07459792Eh
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	-686.59286609	Eh
Nuclear Repulsion	605.45917252	Eh
Electronic Energy	-1292.05203860	Eh
One Electron Energy	-2152.95030446	Eh
Two Electron Energy	860.89826585	Eh
Potential Energy	-1368.88924440	Eh
Kinetic Energy	682.29637832	Eh
Virial Ratio	2.00629710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51516	0.02037	0.53554
y	0.65199	0.28646	0.93845
z	-0.26081	0.01515	-0.24566
μ [Debye]			2.81650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59286609	Eh
Dispersion correction	-0.01049999	Eh
Final Single Point Energy	-686.52359308	Eh
CPCM Dielectric	-0.07459792	Eh
Nuclear Repulsion	605.45917252	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF112_orca
O	-0.286197	0.580184	1.905364
H	-0.296674	0.901881	2.812724
H	0.636574	0.737682	1.576699
H	-1.066150	1.668389	0.764555
H	1.941470	-3.024068	0.805355
H	-1.148506	0.875992	-1.290365
O	1.446753	-0.721642	-1.218594
H	1.974901	-0.725744	-2.022961
O	-2.526430	-1.828480	-0.687860
H	-1.992358	-1.944407	0.135087
H	0.540644	-0.408255	-1.486455
H	-2.363822	-2.629684	-1.195052
O	1.233423	-3.069784	0.155850
H	1.350674	-2.263701	-0.390572
O	-1.320644	2.208227	-0.015677
H	-2.196590	2.560708	0.169125
O	-0.992834	0.102158	-1.861855
H	-1.567561	-0.599208	-1.480769
O	1.138498	3.385129	-0.487055
H	1.309704	3.137214	-1.400996
H	0.213838	3.109065	-0.338454
O	-0.971965	-2.099894	1.499748
H	-0.180486	-2.485918	1.069047
H	-0.721720	-1.175953	1.690851
O	2.095827	1.066134	0.778170
H	1.979304	0.426422	0.046554
H	1.859691	1.924415	0.373153

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	0.962757
O1	H3	0.992135
H4	O15	0.982321
H5	O13	0.961913
H6	O17	0.974502
O7	H8	0.962270
O7	H11	0.995487
O9	H10	0.987883
O9	H12	0.962088
O13	H14	0.980864
O15	H16	0.962121
O17	H18	0.983591
O19	H20	0.962321
O19	H21	0.976366
O22	H23	0.980284
O22	H24	0.976120
O25	H26	0.978811
O25	H27	0.977980

Solvation input


CPCM Dielectric	-0.07469161Eh
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	-686.59295583	Eh
Nuclear Repulsion	605.54013309	Eh
Electronic Energy	-1292.13308891	Eh
One Electron Energy	-2153.14340635	Eh
Two Electron Energy	861.01031744	Eh
Potential Energy	-1368.88442597	Eh
Kinetic Energy	682.29147014	Eh
Virial Ratio	2.00630447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53277	0.02151	0.55427
y	0.69982	0.28857	0.98839
z	-0.24859	0.01681	-0.23178
μ [Debye]			2.94000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59295583	Eh
Dispersion correction	-0.01049777	Eh
Final Single Point Energy	-686.5236207	Eh
CPCM Dielectric	-0.07469161	Eh
Nuclear Repulsion	605.54013309	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF112_orca
O	-0.290089	0.581329	1.905189
H	-0.300552	0.903680	2.812422
H	0.634022	0.733939	1.576891
H	-1.070936	1.656696	0.756829
H	1.945953	-3.021596	0.802279
H	-1.154251	0.877080	-1.292740
O	1.447432	-0.721555	-1.221978
H	1.974995	-0.723034	-2.026992
O	-2.527108	-1.827916	-0.682832
H	-1.991453	-1.944974	0.139299
H	0.539869	-0.410947	-1.489410
H	-2.362961	-2.627400	-1.192306
O	1.234468	-3.066078	0.155830
H	1.351396	-2.260710	-0.391870
O	-1.319381	2.201674	-0.022375
H	-2.187076	2.570173	0.174463
O	-0.992583	0.100380	-1.860794
H	-1.565986	-0.601640	-1.478975
O	1.140658	3.386772	-0.483648
H	1.318845	3.146976	-1.398603
H	0.216871	3.103612	-0.340350
O	-0.972499	-2.101115	1.502158
H	-0.180940	-2.486680	1.071575
H	-0.723634	-1.176943	1.692555
O	2.090963	1.064984	0.778682
H	1.974736	0.425698	0.046594
H	1.858604	1.924448	0.373720

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	0.962856
O1	H3	0.992497
H4	O15	0.982794
H5	O13	0.962334
H6	O17	0.975748
O7	H8	0.962482
O7	H11	0.995825
O9	H10	0.988194
O9	H12	0.962124
O13	H14	0.980951
O15	H16	0.963032
O17	H18	0.983569
O19	H20	0.962494
O19	H21	0.976779
O22	H23	0.980116
O22	H24	0.975848
O25	H26	0.978850
O25	H27	0.978092

Solvation input


CPCM Dielectric	-0.07462180Eh
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	-686.59306456	Eh
Nuclear Repulsion	605.67220861	Eh
Electronic Energy	-1292.26527317	Eh
One Electron Energy	-2153.42252511	Eh
Two Electron Energy	861.15725195	Eh
Potential Energy	-1368.87855746	Eh
Kinetic Energy	682.28549290	Eh
Virial Ratio	2.00631344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54418	0.02214	0.56632
y	0.70870	0.29246	1.00116
z	-0.25394	0.01827	-0.23567
μ [Debye]			2.98440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59306456	Eh
Dispersion correction	-0.01050071	Eh
Final Single Point Energy	-686.5236532	Eh
CPCM Dielectric	-0.0746218	Eh
Nuclear Repulsion	605.67220861	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF112_orca
O	-0.294128	0.580775	1.904299
H	-0.306905	0.904415	2.810957
H	0.630010	0.735655	1.576639
H	-1.067843	1.652804	0.750432
H	1.948969	-3.018104	0.799362
H	-1.153569	0.875239	-1.293817
O	1.445878	-0.720999	-1.225283
H	1.973117	-0.720503	-2.030432
O	-2.527076	-1.829398	-0.678271
H	-1.991233	-1.947858	0.143681
H	0.538426	-0.408040	-1.491261
H	-2.362638	-2.628035	-1.188855
O	1.236093	-3.063375	0.154989
H	1.351345	-2.258268	-0.393712
O	-1.316900	2.196863	-0.029651
H	-2.178310	2.575448	0.174762
O	-0.994697	0.097644	-1.861086
H	-1.568580	-0.602164	-1.476207
O	1.143462	3.387447	-0.479177
H	1.325344	3.154739	-1.394992
H	0.219807	3.102084	-0.340494
O	-0.971733	-2.103049	1.504023
H	-0.179106	-2.485995	1.072961
H	-0.725268	-1.178326	1.695323
O	2.087166	1.061747	0.779447
H	1.971710	0.423883	0.045998
H	1.856012	1.922216	0.375977

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	0.962775
O1	H3	0.992663
H4	O15	0.983137
H5	O13	0.962007
H6	O17	0.975545
O7	H8	0.962417
O7	H11	0.996071
O9	H10	0.988315
O9	H12	0.962059
O13	H14	0.981098
O15	H16	0.962880
O17	H18	0.983466
O19	H20	0.962264
O19	H21	0.976629
O22	H23	0.980163
O22	H24	0.975937
O25	H26	0.978850
O25	H27	0.978073

Solvation input


CPCM Dielectric	-0.07466144Eh
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	-686.59314342	Eh
Nuclear Repulsion	605.83162498	Eh
Electronic Energy	-1292.42476841	Eh
One Electron Energy	-2153.73936495	Eh
Two Electron Energy	861.31459655	Eh
Potential Energy	-1368.87946262	Eh
Kinetic Energy	682.28631920	Eh
Virial Ratio	2.00631234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55365	0.02267	0.57631
y	0.73571	0.29563	1.03133
z	-0.25159	0.01892	-0.23267
μ [Debye]			3.06065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59314342	Eh
Dispersion correction	-0.01050561	Eh
Final Single Point Energy	-686.5236678	Eh
CPCM Dielectric	-0.07466144	Eh
Nuclear Repulsion	605.83162498	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF112_orca
O	-0.294128	0.580775	1.904299
H	-0.306905	0.904415	2.810957
H	0.630010	0.735655	1.576639
H	-1.067843	1.652804	0.750432
H	1.948969	-3.018104	0.799362
H	-1.153569	0.875239	-1.293817
O	1.445878	-0.720999	-1.225283
H	1.973117	-0.720503	-2.030432
O	-2.527076	-1.829398	-0.678271
H	-1.991233	-1.947858	0.143681
H	0.538426	-0.408040	-1.491261
H	-2.362638	-2.628035	-1.188855
O	1.236093	-3.063375	0.154989
H	1.351345	-2.258268	-0.393712
O	-1.316900	2.196863	-0.029651
H	-2.178310	2.575448	0.174762
O	-0.994697	0.097644	-1.861086
H	-1.568580	-0.602164	-1.476207
O	1.143462	3.387447	-0.479177
H	1.325344	3.154739	-1.394992
H	0.219807	3.102084	-0.340494
O	-0.971733	-2.103049	1.504023
H	-0.179106	-2.485995	1.072961
H	-0.725268	-1.178326	1.695323
O	2.087166	1.061747	0.779447
H	1.971710	0.423883	0.045998
H	1.856012	1.922216	0.375977

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	0.962775
O1	H3	0.992663
H4	O15	0.983137
H5	O13	0.962007
H6	O17	0.975545
O7	H8	0.962417
O7	H11	0.996071
O9	H10	0.988315
O9	H12	0.962059
O13	H14	0.981098
O15	H16	0.962880
O17	H18	0.983466
O19	H20	0.962264
O19	H21	0.976629
O22	H23	0.980163
O22	H24	0.975937
O25	H26	0.978850
O25	H27	0.978073

Solvation input


CPCM Dielectric	-0.07466228Eh
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	-686.59314822	Eh
Nuclear Repulsion	605.83162498	Eh
Electronic Energy	-1292.42477320	Eh
One Electron Energy	-2153.73969417	Eh
Two Electron Energy	861.31492097	Eh
Potential Energy	-1368.87981245	Eh
Kinetic Energy	682.28666423	Eh
Virial Ratio	2.00631184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55365	0.02259	0.57624
y	0.73571	0.29556	1.03127
z	-0.25159	0.01893	-0.23266
μ [Debye]			3.06041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59314822	Eh
Dispersion correction	-0.01050561	Eh
Final Single Point Energy	-686.5236726	Eh
CPCM Dielectric	-0.07466228	Eh
Nuclear Repulsion	605.83162498	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results