/9H2O/9Agua-solo/water CONF65

Title:	/9H2O/9Agua-solo/water CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497258
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF65_orca
O	-1.461200	-0.473773	1.882408
H	-1.781094	-0.268152	0.978323
H	-1.048534	0.361996	2.166690
H	1.909832	-0.181699	1.432831
H	-1.433852	-2.381664	-3.451125
H	0.923590	-1.713983	-0.534168
O	1.534134	1.077147	-1.356421
H	1.287174	0.130173	-1.499245
O	-2.121201	0.267939	-0.704067
H	-1.497399	-0.297756	-1.168942
H	2.183352	1.289107	-2.033736
H	-1.657643	1.134006	-0.654162
O	-1.299476	-2.718753	-2.559545
H	-2.060917	-2.393174	-2.069153
O	2.248456	0.727626	1.350423
H	2.132438	0.923496	0.401456
O	0.995511	-1.542221	-1.493555
H	0.169279	-1.891718	-1.878829
O	-0.649796	2.564053	-0.482147
H	0.136994	2.145365	-0.879914
H	-0.481535	2.502222	0.474899
O	-0.026918	1.925315	2.209029
H	0.851827	1.543304	1.973685
H	0.123839	2.490236	2.972803
O	0.836241	-1.726864	1.262031
H	0.931538	-2.535446	1.774183
H	-0.035442	-1.336450	1.520139

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	0.980807
O1	H3	0.974484
H4	O15	0.973822
H5	O13	0.962601
H6	O17	0.977291
O7	H8	0.989013
O7	H11	0.961856
O9	H12	0.983590
O9	H10	0.961898
O13	H14	0.962434
O15	H16	0.975891
O17	H18	0.976342
O19	H21	0.973690
O19	H20	0.975990
O22	H24	0.961881
O22	H23	0.986667
O25	H26	0.961866
O25	H27	0.989381

Solvation input


CPCM Dielectric	-0.07586191Eh
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	-686.59049667	Eh
Nuclear Repulsion	606.96588709	Eh
Electronic Energy	-1293.55638376	Eh
One Electron Energy	-2155.84022949	Eh
Two Electron Energy	862.28384572	Eh
Potential Energy	-1368.85730428	Eh
Kinetic Energy	682.26680761	Eh
Virial Ratio	2.00633724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45109	-0.00643	0.44467
y	-0.56690	-0.29679	-0.86369
z	-0.57480	-0.23471	-0.80952
μ [Debye]			3.21415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59049667	Eh
Dispersion correction	-0.01068709	Eh
Final Single Point Energy	-686.52186853	Eh
CPCM Dielectric	-0.07586191	Eh
Nuclear Repulsion	606.96588709	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF65_orca
O	-1.461059	-0.472551	1.883903
H	-1.781778	-0.268603	0.979689
H	-1.048170	0.363802	2.166297
H	1.909246	-0.181247	1.433929
H	-1.430961	-2.365595	-3.449835
H	0.920000	-1.714667	-0.533595
O	1.534985	1.075925	-1.356215
H	1.287366	0.128746	-1.497635
O	-2.121553	0.266254	-0.702851
H	-1.496493	-0.299841	-1.167191
H	2.180940	1.287704	-2.036767
H	-1.659550	1.133573	-0.654094
O	-1.298096	-2.718908	-2.564310
H	-2.061467	-2.403799	-2.069711
O	2.248482	0.727833	1.350181
H	2.132524	0.922385	0.400902
O	0.995918	-1.543137	-1.492725
H	0.170639	-1.891504	-1.881084
O	-0.650065	2.561770	-0.482358
H	0.136831	2.142924	-0.879791
H	-0.480047	2.504189	0.474788
O	-0.026609	1.925950	2.208920
H	0.852103	1.543900	1.973350
H	0.124572	2.492065	2.971756
O	0.835313	-1.726651	1.261829
H	0.931789	-2.534553	1.774802
H	-0.035660	-1.335638	1.521684

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	0.980846
O1	H3	0.974531
H4	O15	0.973921
H5	O13	0.962620
H6	O17	0.977301
O7	H8	0.989173
O7	H11	0.961904
O9	H12	0.983904
O9	H10	0.962692
O13	H14	0.962630
O15	H16	0.975924
O17	H18	0.976354
O19	H21	0.973833
O19	H20	0.976007
O22	H24	0.961905
O22	H23	0.986707
O25	H26	0.961850
O25	H27	0.989449

Solvation input


CPCM Dielectric	-0.07588224Eh
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	-686.59053054	Eh
Nuclear Repulsion	606.95849600	Eh
Electronic Energy	-1293.54902654	Eh
One Electron Energy	-2155.82589407	Eh
Two Electron Energy	862.27686753	Eh
Potential Energy	-1368.85339198	Eh
Kinetic Energy	682.26286145	Eh
Virial Ratio	2.00634311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44719	-0.00577	0.44141
y	-0.55696	-0.29632	-0.85328
z	-0.57038	-0.23510	-0.80548
μ [Debye]			3.18661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59053054	Eh
Dispersion correction	-0.01068731	Eh
Final Single Point Energy	-686.52189146	Eh
CPCM Dielectric	-0.07588224	Eh
Nuclear Repulsion	606.958496	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF65_orca
O	-1.460930	-0.471778	1.885030
H	-1.781728	-0.267589	0.980884
H	-1.047634	0.364405	2.167476
H	1.909536	-0.181363	1.433030
H	-1.430357	-2.365545	-3.451597
H	0.922692	-1.715268	-0.533214
O	1.534554	1.075155	-1.356421
H	1.287601	0.127846	-1.498245
O	-2.121979	0.265417	-0.702185
H	-1.498525	-0.302265	-1.166595
H	2.180504	1.287473	-2.036808
H	-1.658036	1.131770	-0.653680
O	-1.297556	-2.716834	-2.565405
H	-2.060386	-2.399732	-2.071451
O	2.248308	0.727923	1.349985
H	2.132371	0.923078	0.400793
O	0.995943	-1.543207	-1.492516
H	0.169807	-1.891586	-1.878802
O	-0.650212	2.561216	-0.482804
H	0.136553	2.141734	-0.879838
H	-0.481703	2.501841	0.474473
O	-0.026233	1.926528	2.208954
H	0.852398	1.544339	1.973291
H	0.125116	2.492708	2.971702
O	0.834777	-1.726230	1.262013
H	0.931003	-2.534131	1.775034
H	-0.036689	-1.335578	1.520777

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	0.980859
O1	H3	0.974572
H4	O15	0.973891
H5	O13	0.962484
H6	O17	0.977359
O7	H8	0.989189
O7	H11	0.961903
O9	H12	0.983953
O9	H10	0.962619
O13	H14	0.962525
O15	H16	0.975957
O17	H18	0.976261
O19	H21	0.973807
O19	H20	0.976012
O22	H24	0.961900
O22	H23	0.986711
O25	H26	0.961849
O25	H27	0.989455

Solvation input


CPCM Dielectric	-0.07591139Eh
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	-686.59056616	Eh
Nuclear Repulsion	606.99536137	Eh
Electronic Energy	-1293.58592754	Eh
One Electron Energy	-2155.89753503	Eh
Two Electron Energy	862.31160749	Eh
Potential Energy	-1368.85538179	Eh
Kinetic Energy	682.26481563	Eh
Virial Ratio	2.00634028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44879	-0.00589	0.44290
y	-0.56121	-0.29666	-0.85787
z	-0.57106	-0.23531	-0.80637
μ [Debye]			3.19736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59056616	Eh
Dispersion correction	-0.01068877	Eh
Final Single Point Energy	-686.52191228	Eh
CPCM Dielectric	-0.07591139	Eh
Nuclear Repulsion	606.99536137	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF65_orca
O	-1.460806	-0.470104	1.887436
H	-1.781446	-0.267002	0.982974
H	-1.047410	0.366403	2.168974
H	1.909234	-0.181140	1.432368
H	-1.429714	-2.357914	-3.454064
H	0.921566	-1.715354	-0.531834
O	1.533935	1.073618	-1.356912
H	1.287503	0.126039	-1.498374
O	-2.122546	0.262416	-0.701022
H	-1.499464	-0.305402	-1.165232
H	2.179249	1.286056	-2.037856
H	-1.658251	1.128587	-0.651993
O	-1.295652	-2.713087	-2.569654
H	-2.058128	-2.398678	-2.073520
O	2.248263	0.728020	1.349404
H	2.132523	0.923184	0.400155
O	0.996814	-1.544077	-1.491176
H	0.171241	-1.892152	-1.878827
O	-0.651273	2.558335	-0.483640
H	0.135732	2.139308	-0.880754
H	-0.482315	2.499790	0.473567
O	-0.025321	1.927808	2.208710
H	0.853148	1.545221	1.973019
H	0.126275	2.494068	2.971340
O	0.833340	-1.725719	1.262481
H	0.929995	-2.533618	1.775420
H	-0.037301	-1.334282	1.522893

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	0.980873
O1	H3	0.974630
H4	O15	0.973856
H5	O13	0.962446
H6	O17	0.977412
O7	H8	0.989265
O7	H11	0.961896
O9	H12	0.983985
O9	H10	0.962361
O13	H14	0.962482
O15	H16	0.975991
O17	H18	0.976217
O19	H21	0.973766
O19	H20	0.976043
O22	H24	0.961892
O22	H23	0.986727
O25	H26	0.961847
O25	H27	0.989471

Solvation input


CPCM Dielectric	-0.07591370Eh
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	-686.59056648	Eh
Nuclear Repulsion	607.05923189	Eh
Electronic Energy	-1293.64979837	Eh
One Electron Energy	-2156.02243030	Eh
Two Electron Energy	862.37263193	Eh
Potential Energy	-1368.85621653	Eh
Kinetic Energy	682.26565005	Eh
Virial Ratio	2.00633905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44858	-0.00576	0.44283
y	-0.55877	-0.29636	-0.85513
z	-0.56850	-0.23565	-0.80415
μ [Debye]			3.18891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59056648	Eh
Dispersion correction	-0.01069122	Eh
Final Single Point Energy	-686.52188981	Eh
CPCM Dielectric	-0.0759137	Eh
Nuclear Repulsion	607.05923189	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF65_orca
O	-1.460197	-0.468490	1.891250
H	-1.782656	-0.265891	0.987352
H	-1.046165	0.368107	2.171656
H	1.908872	-0.180107	1.433033
H	-1.424398	-2.349449	-3.457872
H	0.922311	-1.716697	-0.530344
O	1.533165	1.071921	-1.357789
H	1.286513	0.123991	-1.497830
O	-2.122837	0.258945	-0.697467
H	-1.499835	-0.309155	-1.161318
H	2.177353	1.283733	-2.039993
H	-1.660331	1.126273	-0.653270
O	-1.293951	-2.708582	-2.574374
H	-2.058800	-2.396969	-2.080147
O	2.248648	0.728619	1.348246
H	2.132288	0.922202	0.398776
O	0.997678	-1.545188	-1.489716
H	0.171633	-1.891928	-1.877847
O	-0.652682	2.554346	-0.484230
H	0.134217	2.135213	-0.881598
H	-0.482272	2.498112	0.472860
O	-0.024089	1.928847	2.208681
H	0.854442	1.546772	1.972282
H	0.127896	2.496263	2.970389
O	0.832480	-1.724716	1.263638
H	0.928738	-2.532279	1.777161
H	-0.038848	-1.333571	1.522377

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	0.980845
O1	H3	0.974651
H4	O15	0.973868
H5	O13	0.962581
H6	O17	0.977492
O7	H8	0.989454
O7	H11	0.961896
O9	H12	0.983932
O9	H10	0.962303
O13	H14	0.962474
O15	H16	0.975965
O17	H18	0.976332
O19	H21	0.973767
O19	H20	0.976106
O22	H24	0.961904
O22	H23	0.986754
O25	H26	0.961837
O25	H27	0.989521

Solvation input


CPCM Dielectric	-0.07585238Eh
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	-686.59060709	Eh
Nuclear Repulsion	607.13279198	Eh
Electronic Energy	-1293.72339907	Eh
One Electron Energy	-2156.17397000	Eh
Two Electron Energy	862.45057093	Eh
Potential Energy	-1368.85660804	Eh
Kinetic Energy	682.26600095	Eh
Virial Ratio	2.00633859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44492	-0.00604	0.43888
y	-0.55500	-0.29607	-0.85107
z	-0.57501	-0.23728	-0.81229
μ [Debye]			3.19170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59060709	Eh
Dispersion correction	-0.01069314	Eh
Final Single Point Energy	-686.52189677	Eh
CPCM Dielectric	-0.07585238	Eh
Nuclear Repulsion	607.13279198	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF65_orca
O	-1.460197	-0.468490	1.891250
H	-1.782656	-0.265891	0.987352
H	-1.046165	0.368107	2.171656
H	1.908872	-0.180107	1.433033
H	-1.424398	-2.349449	-3.457872
H	0.922311	-1.716697	-0.530344
O	1.533165	1.071921	-1.357789
H	1.286513	0.123991	-1.497830
O	-2.122837	0.258945	-0.697467
H	-1.499835	-0.309155	-1.161318
H	2.177353	1.283733	-2.039993
H	-1.660331	1.126273	-0.653270
O	-1.293951	-2.708582	-2.574374
H	-2.058800	-2.396969	-2.080147
O	2.248648	0.728619	1.348246
H	2.132288	0.922202	0.398776
O	0.997678	-1.545188	-1.489716
H	0.171633	-1.891928	-1.877847
O	-0.652682	2.554346	-0.484230
H	0.134217	2.135213	-0.881598
H	-0.482272	2.498112	0.472860
O	-0.024089	1.928847	2.208681
H	0.854442	1.546772	1.972282
H	0.127896	2.496263	2.970389
O	0.832480	-1.724716	1.263638
H	0.928738	-2.532279	1.777161
H	-0.038848	-1.333571	1.522377

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	0.980845
O1	H3	0.974651
H4	O15	0.973868
H5	O13	0.962581
H6	O17	0.977492
O7	H8	0.989454
O7	H11	0.961896
O9	H12	0.983932
O9	H10	0.962303
O13	H14	0.962474
O15	H16	0.975965
O17	H18	0.976332
O19	H21	0.973767
O19	H20	0.976106
O22	H24	0.961904
O22	H23	0.986754
O25	H26	0.961837
O25	H27	0.989521

Solvation input


CPCM Dielectric	-0.07585803Eh
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	-686.59060848	Eh
Nuclear Repulsion	607.13279198	Eh
Electronic Energy	-1293.72340046	Eh
One Electron Energy	-2156.17362105	Eh
Two Electron Energy	862.45022059	Eh
Potential Energy	-1368.85615896	Eh
Kinetic Energy	682.26555049	Eh
Virial Ratio	2.00633926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44492	-0.00608	0.43884
y	-0.55500	-0.29645	-0.85145
z	-0.57501	-0.23721	-0.81221
μ [Debye]			3.19220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59060848	Eh
Dispersion correction	-0.01069314	Eh
Final Single Point Energy	-686.52189816	Eh
CPCM Dielectric	-0.07585803	Eh
Nuclear Repulsion	607.13279198	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances