/9H2O/9Agua-solo/basicity/gas CONF174

Title:	/9H2O/9Agua-solo/basicity/gas CONF174_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497556
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF174_orca
O	0.246624	-3.008115	3.373251
H	0.513836	-3.928521	3.428208
H	0.399709	-2.630315	4.241638
H	2.701261	0.491749	0.860628
H	-2.928748	1.763883	0.682046
H	-2.319466	-1.792882	-0.407047
O	-2.970049	1.566619	-2.500928
H	-3.105026	2.374306	-3.000264
O	1.733302	0.499257	1.095085
H	1.312865	-0.491711	1.113796
H	-2.190495	1.129186	-2.876573
H	1.209763	1.076292	0.411244
O	-2.324186	1.385433	0.038589
H	-2.694139	1.572233	-0.862262
O	4.268981	0.526115	0.419353
H	4.911475	0.007442	0.908930
O	-1.582940	-1.177642	-0.358196
H	-1.952754	-0.313750	-0.063687
O	0.707625	-1.710510	1.059725
H	0.559706	-2.164355	1.918474
H	-0.152023	-1.645503	0.597322
O	-0.529993	0.100918	-2.643898
H	-0.840056	-0.572770	-2.013084
H	-0.070890	-0.360901	-3.349206
O	0.402053	1.817019	-0.561434
H	-0.503978	1.926227	-0.223091
H	0.293360	1.340943	-1.402928
H	4.672608	1.384389	0.265753

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	H2	0.959984
O1	H3	0.959304
H4	O9	0.995977
H5	O13	0.960602
H6	O17	0.960925
O7	H11	0.969619
O7	H8	0.959121
O9	H12	1.036678
O9	H10	1.076631
O13	H14	0.991611
O15	H28	0.960803
O15	H16	0.959951
O17	H18	0.984788
O19	H20	0.982499
O19	H21	0.978283
O22	H24	0.959954
O22	H23	0.973612
O25	H27	0.972921
O25	H26	0.973291

Total SCF energy

	Value	Units
Total Energy	-686.92667765	Eh
Nuclear Repulsion	582.78937318	Eh
Electronic Energy	-1269.71605083	Eh
One Electron Energy	-2095.90792738	Eh
Two Electron Energy	826.19187654	Eh
Potential Energy	-1369.67528562	Eh
Kinetic Energy	682.74860796	Eh
Virial Ratio	2.00611948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06653	0.84572	0.77919
y	-0.68837	0.01845	-0.66992
z	0.32718	0.46141	0.78860
μ [Debye]			3.29239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92667765	Eh
Dispersion correction	-0.00955139	Eh
Final Single Point Energy	-686.86241111	Eh
Nuclear Repulsion	582.78937318	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF174_orca
O	0.244526	-3.007820	3.373803
H	0.510216	-3.928337	3.431365
H	0.396287	-2.629370	4.242408
H	2.705776	0.494624	0.863155
H	-2.929313	1.764288	0.682471
H	-2.318138	-1.795032	-0.407414
O	-2.972060	1.567142	-2.501371
H	-3.108923	2.374561	-3.001084
O	1.736180	0.496337	1.093031
H	1.320146	-0.496245	1.106717
H	-2.192927	1.130162	-2.878274
H	1.212670	1.073706	0.409458
O	-2.327267	1.386073	0.036814
H	-2.697706	1.573133	-0.864013
O	4.272231	0.527506	0.418822
H	4.915297	0.008361	0.907753
O	-1.583522	-1.177840	-0.356726
H	-1.956564	-0.314213	-0.066295
O	0.708656	-1.711933	1.060273
H	0.558061	-2.162614	1.920341
H	-0.150196	-1.647692	0.595767
O	-0.531345	0.101100	-2.643197
H	-0.839738	-0.572987	-2.012259
H	-0.070641	-0.359321	-3.348513
O	0.402406	1.816876	-0.558791
H	-0.503636	1.926101	-0.220069
H	0.292369	1.342263	-1.400853
H	4.675579	1.386218	0.268126

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	H2	0.959821
O1	H3	0.959547
H4	O9	0.996475
H5	O13	0.960406
H6	O17	0.960810
O7	H11	0.969565
O7	H8	0.959359
O9	H12	1.036672
O9	H10	1.076332
O13	H14	0.991819
O15	H28	0.960617
O15	H16	0.960260
O17	H18	0.984562
O19	H20	0.982603
O19	H21	0.978529
O22	H24	0.960055
O22	H23	0.973438
O25	H27	0.972848
O25	H26	0.973435

Total SCF energy

	Value	Units
Total Energy	-686.92663900	Eh
Nuclear Repulsion	582.63204037	Eh
Electronic Energy	-1269.55867937	Eh
One Electron Energy	-2095.60384976	Eh
Two Electron Energy	826.04517039	Eh
Potential Energy	-1369.67400337	Eh
Kinetic Energy	682.74736437	Eh
Virial Ratio	2.00612126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06238	0.84730	0.78492
y	-0.68410	0.01957	-0.66453
z	0.32432	0.46117	0.78549
μ [Debye]			3.28934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.926639	Eh
Dispersion correction	-0.00954477	Eh
Final Single Point Energy	-686.86242703	Eh
Nuclear Repulsion	582.63204037	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF174_orca
O	0.237058	-3.005704	3.374139
H	0.498139	-3.926791	3.440198
H	0.384733	-2.624230	4.242639
H	2.716814	0.486527	0.853922
H	-2.932229	1.764025	0.682338
H	-2.316048	-1.799638	-0.407168
O	-2.979270	1.568443	-2.503080
H	-3.120720	2.375105	-3.003534
O	1.747142	0.490025	1.086904
H	1.325157	-0.499304	1.107588
H	-2.200279	1.133310	-2.882070
H	1.219913	1.069946	0.408260
O	-2.335847	1.386407	0.031655
H	-2.705616	1.576065	-0.869440
O	4.283738	0.532580	0.417945
H	4.928344	0.012730	0.905211
O	-1.584398	-1.179381	-0.355352
H	-1.960892	-0.316514	-0.068403
O	0.713954	-1.714307	1.059380
H	0.562611	-2.166896	1.918633
H	-0.145475	-1.650777	0.595073
O	-0.533862	0.102437	-2.641901
H	-0.841289	-0.572260	-2.011729
H	-0.070168	-0.355413	-3.347102
O	0.403685	1.816138	-0.551783
H	-0.502519	1.924406	-0.212412
H	0.291003	1.344427	-1.394908
H	4.684738	1.393718	0.276433

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	H2	0.959650
O1	H3	0.960012
H4	O9	0.997275
H5	O13	0.960029
H6	O17	0.960581
O7	H11	0.969433
O7	H8	0.959774
O9	H12	1.036743
O9	H10	1.075765
O13	H14	0.992306
O15	H28	0.960409
O15	H16	0.960827
O17	H18	0.984188
O19	H20	0.982882
O19	H21	0.978895
O22	H24	0.960181
O22	H23	0.973059
O25	H27	0.972660
O25	H26	0.973704

Total SCF energy

	Value	Units
Total Energy	-686.92650183	Eh
Nuclear Repulsion	582.15583851	Eh
Electronic Energy	-1269.08234034	Eh
One Electron Energy	-2094.66957775	Eh
Two Electron Energy	825.58723741	Eh
Potential Energy	-1369.66915340	Eh
Kinetic Energy	682.74265157	Eh
Virial Ratio	2.00612800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06855	0.85292	0.78436
y	-0.68202	0.02033	-0.66168
z	0.33654	0.45671	0.79325
μ [Debye]			3.29680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92650183	Eh
Dispersion correction	-0.00952711	Eh
Final Single Point Energy	-686.86244986	Eh
Nuclear Repulsion	582.15583851	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF174_orca
O	0.233016	-3.003933	3.374918
H	0.491193	-3.925788	3.444604
H	0.377946	-2.620750	4.242966
H	2.722343	0.485421	0.850144
H	-2.934961	1.762408	0.681000
H	-2.316153	-1.800611	-0.406862
O	-2.983710	1.569018	-2.504048
H	-3.126966	2.375174	-3.004431
O	1.753001	0.485524	1.083959
H	1.332001	-0.504294	1.102638
H	-2.203901	1.135455	-2.882982
H	1.222281	1.068201	0.410261
O	-2.338067	1.385805	0.030244
H	-2.707796	1.574545	-0.871090
O	4.289723	0.535524	0.417196
H	4.934282	0.014617	0.903027
O	-1.584373	-1.180330	-0.356500
H	-1.959767	-0.317763	-0.067245
O	0.715202	-1.717059	1.058190
H	0.563822	-2.167777	1.918310
H	-0.145364	-1.649405	0.597252
O	-0.534379	0.104625	-2.641767
H	-0.843338	-0.570256	-2.012485
H	-0.069982	-0.353123	-3.346369
O	0.403955	1.814474	-0.548443
H	-0.502418	1.922409	-0.209892
H	0.291537	1.344432	-1.392548
H	4.689283	1.398540	0.281388

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	H2	0.959858
O1	H3	0.959865
H4	O9	0.997143
H5	O13	0.959998
H6	O17	0.960618
O7	H11	0.969366
O7	H8	0.959580
O9	H12	1.036844
O9	H10	1.075793
O13	H14	0.992333
O15	H28	0.960671
O15	H16	0.960642
O17	H18	0.984180
O19	H20	0.982786
O19	H21	0.978578
O22	H24	0.960032
O22	H23	0.973096
O25	H27	0.972672
O25	H26	0.973539

Total SCF energy

	Value	Units
Total Energy	-686.92646524	Eh
Nuclear Repulsion	581.95473815	Eh
Electronic Energy	-1268.88120340	Eh
One Electron Energy	-2094.26858222	Eh
Two Electron Energy	825.38737882	Eh
Potential Energy	-1369.66823198	Eh
Kinetic Energy	682.74176674	Eh
Virial Ratio	2.00612926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07414	0.85591	0.78178
y	-0.67431	0.01966	-0.65465
z	0.34724	0.45474	0.80198
μ [Debye]			3.29740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92646524	Eh
Dispersion correction	-0.00952101	Eh
Final Single Point Energy	-686.8624595	Eh
Nuclear Repulsion	581.95473815	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF174_orca
O	0.222576	-2.999229	3.377324
H	0.475406	-3.922515	3.452649
H	0.362649	-2.612373	4.244005
H	2.733423	0.481069	0.844041
H	-2.941568	1.758619	0.677626
H	-2.313876	-1.802701	-0.406849
O	-2.992788	1.569310	-2.505135
H	-3.140679	2.374551	-3.004701
O	1.764629	0.478013	1.077417
H	1.343089	-0.511836	1.097775
H	-2.211813	1.139477	-2.885532
H	1.230750	1.061287	0.407170
O	-2.339928	1.384135	0.029878
H	-2.708877	1.571056	-0.871947
O	4.302355	0.541959	0.416738
H	4.947111	0.018318	0.898223
O	-1.582789	-1.181234	-0.356286
H	-1.960032	-0.319331	-0.067309
O	0.719536	-1.722846	1.056115
H	0.563638	-2.168776	1.917541
H	-0.139765	-1.651155	0.594762
O	-0.536848	0.110450	-2.641119
H	-0.845883	-0.565515	-2.012587
H	-0.070925	-0.347049	-3.344501
O	0.403002	1.810511	-0.542593
H	-0.502805	1.917350	-0.203519
H	0.290409	1.344781	-1.389229
H	4.698404	1.408781	0.291472

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	H2	0.960236
O1	H3	0.959382
H4	O9	0.996512
H5	O13	0.960097
H6	O17	0.960867
O7	H11	0.969216
O7	H8	0.959089
O9	H12	1.036565
O9	H10	1.076063
O13	H14	0.992145
O15	H28	0.961211
O15	H16	0.960072
O17	H18	0.984224
O19	H20	0.982452
O19	H21	0.977949
O22	H24	0.959758
O22	H23	0.973388
O25	H27	0.972818
O25	H26	0.973074

Total SCF energy

	Value	Units
Total Energy	-686.92643440	Eh
Nuclear Repulsion	581.62846196	Eh
Electronic Energy	-1268.55489636	Eh
One Electron Energy	-2093.61749019	Eh
Two Electron Energy	825.06259383	Eh
Potential Energy	-1369.66989138	Eh
Kinetic Energy	682.74345698	Eh
Virial Ratio	2.00612672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08798	0.86175	0.77377
y	-0.66765	0.02010	-0.64755
z	0.35086	0.45488	0.80574
μ [Debye]			3.28202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9264344	Eh
Dispersion correction	-0.00951182	Eh
Final Single Point Energy	-686.86247158	Eh
Nuclear Repulsion	581.62846196	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF174_orca
O	0.213547	-2.993982	3.378899
H	0.461562	-3.917951	3.458517
H	0.348646	-2.604404	4.245259
H	2.740275	0.478529	0.839506
H	-2.944929	1.754944	0.676549
H	-2.310594	-1.803569	-0.407111
O	-2.998425	1.567617	-2.504461
H	-3.152515	2.372766	-3.002740
O	1.771709	0.472121	1.073697
H	1.350587	-0.517542	1.093589
H	-2.216982	1.142170	-2.888587
H	1.234110	1.057440	0.408587
O	-2.340454	1.381470	0.030586
H	-2.708757	1.571511	-0.870520
O	4.311111	0.548030	0.416163
H	4.956614	0.020246	0.892483
O	-1.580194	-1.181272	-0.357298
H	-1.958558	-0.320468	-0.066506
O	0.723612	-1.727522	1.053396
H	0.565001	-2.170373	1.915841
H	-0.135037	-1.654404	0.590820
O	-0.539322	0.114938	-2.641010
H	-0.846607	-0.562559	-2.013267
H	-0.072360	-0.341539	-3.344586
O	0.403592	1.806001	-0.539883
H	-0.501443	1.913514	-0.198624
H	0.289207	1.342657	-1.387567
H	4.704998	1.416748	0.299700

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	H2	0.959984
O1	H3	0.959480
H4	O9	0.996497
H5	O13	0.960282
H6	O17	0.960843
O7	H11	0.969129
O7	H8	0.959318
O9	H12	1.036331
O9	H10	1.075719
O13	H14	0.991844
O15	H28	0.960927
O15	H16	0.960266
O17	H18	0.984227
O19	H20	0.982388
O19	H21	0.978060
O22	H24	0.959919
O22	H23	0.973390
O25	H27	0.972800
O25	H26	0.973193

Total SCF energy

	Value	Units
Total Energy	-686.92644011	Eh
Nuclear Repulsion	581.49223748	Eh
Electronic Energy	-1268.41867759	Eh
One Electron Energy	-2093.35013409	Eh
Two Electron Energy	824.93145650	Eh
Potential Energy	-1369.66750884	Eh
Kinetic Energy	682.74106873	Eh
Virial Ratio	2.00613025

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10197	0.86559	0.76362
y	-0.65820	0.01964	-0.63856
z	0.35666	0.45368	0.81034
μ [Debye]			3.26255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92644011	Eh
Dispersion correction	-0.00950741	Eh
Final Single Point Energy	-686.86247589	Eh
Nuclear Repulsion	581.49223748	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF174_orca
O	0.213547	-2.993982	3.378899
H	0.461562	-3.917951	3.458517
H	0.348646	-2.604404	4.245259
H	2.740275	0.478529	0.839506
H	-2.944929	1.754944	0.676549
H	-2.310594	-1.803569	-0.407111
O	-2.998425	1.567617	-2.504461
H	-3.152515	2.372766	-3.002740
O	1.771709	0.472121	1.073697
H	1.350587	-0.517542	1.093589
H	-2.216982	1.142170	-2.888587
H	1.234110	1.057440	0.408587
O	-2.340454	1.381470	0.030586
H	-2.708757	1.571511	-0.870520
O	4.311111	0.548030	0.416163
H	4.956614	0.020246	0.892483
O	-1.580194	-1.181272	-0.357298
H	-1.958558	-0.320468	-0.066506
O	0.723612	-1.727522	1.053396
H	0.565001	-2.170373	1.915841
H	-0.135037	-1.654404	0.590820
O	-0.539322	0.114938	-2.641010
H	-0.846607	-0.562559	-2.013267
H	-0.072360	-0.341539	-3.344586
O	0.403592	1.806001	-0.539883
H	-0.501443	1.913514	-0.198624
H	0.289207	1.342657	-1.387567
H	4.704998	1.416748	0.299700

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	H2	0.959984
O1	H3	0.959480
H4	O9	0.996497
H5	O13	0.960282
H6	O17	0.960843
O7	H11	0.969129
O7	H8	0.959318
O9	H12	1.036331
O9	H10	1.075719
O13	H14	0.991844
O15	H28	0.960927
O15	H16	0.960266
O17	H18	0.984227
O19	H20	0.982388
O19	H21	0.978060
O22	H24	0.959919
O22	H23	0.973390
O25	H27	0.972800
O25	H26	0.973193

Total SCF energy

	Value	Units
Total Energy	-686.92644975	Eh
Nuclear Repulsion	581.49223748	Eh
Electronic Energy	-1268.41868723	Eh
One Electron Energy	-2093.35078990	Eh
Two Electron Energy	824.93210266	Eh
Potential Energy	-1369.66811602	Eh
Kinetic Energy	682.74166627	Eh
Virial Ratio	2.00612938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10197	0.86558	0.76362
y	-0.65820	0.01969	-0.63851
z	0.35666	0.45373	0.81039
μ [Debye]			3.26255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92644975	Eh
Dispersion correction	-0.00950741	Eh
Final Single Point Energy	-686.86248553	Eh
Nuclear Repulsion	581.49223748	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges