/9H2O/9Agua-solo/basicity/water CONF31

Title:	/9H2O/9Agua-solo/basicity/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497424
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 )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF31_orca
O	-1.982001	-0.300634	-1.110115
H	-2.571988	-0.321810	-0.309247
H	-2.554763	-0.412356	-1.876085
H	2.140143	1.357497	0.236020
H	0.126320	-2.677456	-1.132228
H	-1.587399	-0.526400	3.778166
O	-3.467234	-0.270767	1.087058
H	-3.608642	0.670020	1.238663
O	1.260777	1.450485	0.764370
H	1.061354	0.500794	1.159823
H	-2.840553	-0.540360	1.787380
H	0.532765	1.654915	0.066479
O	0.264134	-1.750386	-0.912156
H	-0.610103	-1.306025	-1.025312
O	3.342862	1.092631	-0.641441
H	3.605076	1.926035	-1.048715
O	-1.562556	-1.032895	2.958438
H	-1.700851	-1.948646	3.226203
O	0.836039	-0.867153	1.597896
H	0.644151	-1.322361	0.747457
H	0.003899	-0.913157	2.112125
O	1.984502	-0.279187	-2.478122
H	1.392485	-0.860360	-1.959128
H	2.518351	-0.881023	-3.019011
O	-0.473378	1.939112	-1.033913
H	-1.081807	1.164249	-1.076421
H	0.049034	1.875398	-1.837970
H	2.919858	0.567928	-1.370934

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	0.994949
O1	H3	0.962937
H4	O9	1.030090
H5	O13	0.962748
H6	O17	0.963903
O7	H8	0.963359
O7	H11	0.977681
O9	H10	1.047886
O9	H12	1.029002
O13	H14	0.987194
O15	H16	0.963945
O15	H28	0.993180
O17	H18	0.964066
O19	H20	0.983505
O19	H21	0.979288
O22	H24	0.969413
O22	H23	0.978571
O25	H26	0.986106
O25	H27	0.960979

Solvation input


CPCM Dielectric	-0.14237852Eh
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	-687.04637587	Eh
Nuclear Repulsion	613.78919777	Eh
Electronic Energy	-1300.83557364	Eh
One Electron Energy	-2155.97843372	Eh
Two Electron Energy	855.14286008	Eh
Potential Energy	-1369.66372485	Eh
Kinetic Energy	682.61734897	Eh
Virial Ratio	2.00648830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64743	0.03372	-1.61371
y	-1.61592	0.21737	-1.39855
z	-0.65561	0.47657	-0.17904
μ [Debye]			5.44683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04637587	Eh
Dispersion correction	-0.01058965	Eh
Final Single Point Energy	-686.97835901	Eh
CPCM Dielectric	-0.14237852	Eh
Nuclear Repulsion	613.78919777	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF31_orca
O	-1.981161	-0.300903	-1.107738
H	-2.573554	-0.317604	-0.309650
H	-2.551999	-0.409479	-1.875509
H	2.141871	1.352564	0.238976
H	0.126921	-2.679209	-1.129787
H	-1.587799	-0.525901	3.775674
O	-3.466544	-0.270166	1.087408
H	-3.614955	0.668476	1.242024
O	1.263233	1.448638	0.767849
H	1.058028	0.499161	1.160451
H	-2.838582	-0.537251	1.787353
H	0.538265	1.656473	0.068770
O	0.266119	-1.751873	-0.912145
H	-0.608048	-1.308846	-1.024520
O	3.339171	1.092909	-0.645553
H	3.598830	1.928228	-1.049815
O	-1.562975	-1.034158	2.957179
H	-1.701510	-1.948645	3.228318
O	0.835989	-0.867869	1.599932
H	0.646132	-1.322770	0.748989
H	0.002084	-0.914978	2.111610
O	1.984199	-0.278991	-2.485520
H	1.384556	-0.854246	-1.966208
H	2.524133	-0.883843	-3.005353
O	-0.470141	1.934314	-1.032363
H	-1.073940	1.156026	-1.081734
H	0.047661	1.887108	-1.844180
H	2.914487	0.570928	-1.375185

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	0.994059
O1	H3	0.962869
H4	O9	1.030020
H5	O13	0.962651
H6	O17	0.963782
O7	H8	0.962798
O7	H11	0.977545
O9	H10	1.047737
O9	H12	1.028341
O13	H14	0.986443
O15	H16	0.963643
O15	H28	0.992564
O17	H18	0.963844
O19	H20	0.983405
O19	H21	0.979506
O22	H24	0.963120
O22	H23	0.979885
O25	H26	0.986277
O25	H27	0.964051

Solvation input


CPCM Dielectric	-0.14235503Eh
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	-687.04644717	Eh
Nuclear Repulsion	613.84393260	Eh
Electronic Energy	-1300.89037976	Eh
One Electron Energy	-2156.08023734	Eh
Two Electron Energy	855.18985758	Eh
Potential Energy	-1369.67384173	Eh
Kinetic Energy	682.62739456	Eh
Virial Ratio	2.00647359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65964	0.03682	-1.62283
y	-1.59197	0.21422	-1.37775
z	-0.64798	0.48096	-0.16702
μ [Debye]			5.42760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04644717	Eh
Dispersion correction	-0.01059014	Eh
Final Single Point Energy	-686.97846281	Eh
CPCM Dielectric	-0.14235503	Eh
Nuclear Repulsion	613.8439326	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF31_orca
O	-1.979584	-0.298982	-1.106886
H	-2.572152	-0.315598	-0.309312
H	-2.549920	-0.405415	-1.875233
H	2.142659	1.352471	0.238328
H	0.127783	-2.681254	-1.128685
H	-1.587953	-0.524160	3.772689
O	-3.467062	-0.268491	1.086950
H	-3.620941	0.668221	1.246668
O	1.265213	1.446530	0.769749
H	1.065502	0.497461	1.166564
H	-2.839066	-0.536492	1.786552
H	0.539903	1.645599	0.069394
O	0.268119	-1.753614	-0.913013
H	-0.606246	-1.311913	-1.023596
O	3.334984	1.094160	-0.650471
H	3.592306	1.931257	-1.052255
O	-1.564157	-1.034583	2.955533
H	-1.702891	-1.947951	3.230314
O	0.834594	-0.869316	1.601647
H	0.646207	-1.323983	0.750355
H	-0.001169	-0.915618	2.110807
O	1.979880	-0.278170	-2.491874
H	1.382078	-0.851408	-1.967808
H	2.531453	-0.884917	-2.993656
O	-0.466456	1.931982	-1.031593
H	-1.067651	1.151434	-1.084563
H	0.047702	1.895933	-1.847440
H	2.907334	0.574912	-1.379900

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	0.993749
O1	H3	0.962792
H4	O9	1.030130
H5	O13	0.962665
H6	O17	0.963764
O7	H8	0.962610
O7	H11	0.977572
O9	H10	1.047892
O9	H12	1.027716
O13	H14	0.985821
O15	H16	0.963523
O15	H28	0.992255
O17	H18	0.963843
O19	H20	0.983316
O19	H21	0.979739
O22	H24	0.961332
O22	H23	0.980109
O25	H26	0.986659
O25	H27	0.965020

Solvation input


CPCM Dielectric	-0.14237456Eh
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	-687.04648200	Eh
Nuclear Repulsion	613.90851880	Eh
Electronic Energy	-1300.95500081	Eh
One Electron Energy	-2156.20614325	Eh
Two Electron Energy	855.25114245	Eh
Potential Energy	-1369.67961687	Eh
Kinetic Energy	682.63313486	Eh
Virial Ratio	2.00646518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65357	0.04016	-1.61341
y	-1.58583	0.21120	-1.37464
z	-0.62480	0.48358	-0.14123
μ [Debye]			5.39955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.046482	Eh
Dispersion correction	-0.010593	Eh
Final Single Point Energy	-686.97849729	Eh
CPCM Dielectric	-0.14237456	Eh
Nuclear Repulsion	613.9085188	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF31_orca
O	-1.977120	-0.296605	-1.105889
H	-2.571024	-0.310325	-0.309429
H	-2.546406	-0.399119	-1.875489
H	2.145133	1.346709	0.240774
H	0.129795	-2.684256	-1.127579
H	-1.587603	-0.520846	3.767870
O	-3.468189	-0.266891	1.086477
H	-3.629507	0.667426	1.252744
O	1.268299	1.443055	0.773580
H	1.062282	0.493712	1.167107
H	-2.839994	-0.535884	1.785555
H	0.546630	1.646625	0.071254
O	0.271244	-1.756402	-0.913294
H	-0.603199	-1.315905	-1.022488
O	3.328646	1.096515	-0.658735
H	3.581390	1.937029	-1.056309
O	-1.565030	-1.034911	2.952913
H	-1.705392	-1.946593	3.232778
O	0.834570	-0.871903	1.604543
H	0.648011	-1.326860	0.753256
H	-0.002530	-0.919754	2.111954
O	1.973235	-0.277950	-2.500691
H	1.377471	-0.848649	-1.971574
H	2.543912	-0.888341	-2.977064
O	-0.460798	1.928504	-1.030629
H	-1.058761	1.145003	-1.085169
H	0.049786	1.902816	-1.849143
H	2.895620	0.581899	-1.388069

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	0.993609
O1	H3	0.962746
H4	O9	1.030535
H5	O13	0.962725
H6	O17	0.963809
O7	H8	0.962609
O7	H11	0.977597
O9	H10	1.048121
O9	H12	1.027380
O13	H14	0.985196
O15	H16	0.963540
O15	H28	0.992103
O17	H18	0.963945
O19	H20	0.983097
O19	H21	0.980047
O22	H24	0.961863
O22	H23	0.980100
O25	H26	0.987121
O25	H27	0.965050

Solvation input


CPCM Dielectric	-0.14247897Eh
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	-687.04651894	Eh
Nuclear Repulsion	613.96364180	Eh
Electronic Energy	-1301.01016074	Eh
One Electron Energy	-2156.31397133	Eh
Two Electron Energy	855.30381059	Eh
Potential Energy	-1369.68098512	Eh
Kinetic Energy	682.63446618	Eh
Virial Ratio	2.00646327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65184	0.04367	-1.60817
y	-1.57012	0.20652	-1.36359
z	-0.59453	0.48758	-0.10696
μ [Debye]			5.36616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04651894	Eh
Dispersion correction	-0.01059624	Eh
Final Single Point Energy	-686.97852867	Eh
CPCM Dielectric	-0.14247897	Eh
Nuclear Repulsion	613.9636418	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF31_orca
O	-1.974525	-0.293745	-1.104885
H	-2.570234	-0.304545	-0.309537
H	-2.542842	-0.393012	-1.875673
H	2.145909	1.345809	0.240745
H	0.132199	-2.686764	-1.128042
H	-1.586704	-0.516236	3.763142
O	-3.470165	-0.266913	1.085791
H	-3.636146	0.666014	1.255345
O	1.270075	1.439617	0.776761
H	1.065756	0.489538	1.170062
H	-2.841881	-0.535861	1.784756
H	0.547733	1.643334	0.074805
O	0.273795	-1.759141	-0.912666
H	-0.600193	-1.318129	-1.022446
O	3.322773	1.100876	-0.665980
H	3.571131	1.943248	-1.062573
O	-1.565855	-1.034594	2.950775
H	-1.708446	-1.944630	3.235142
O	0.834679	-0.875420	1.606960
H	0.649540	-1.330696	0.755763
H	-0.003594	-0.922099	2.112776
O	1.970193	-0.279742	-2.505931
H	1.373521	-0.849533	-1.977305
H	2.553891	-0.891812	-2.966345
O	-0.456478	1.927777	-1.029068
H	-1.055492	1.145064	-1.085027
H	0.056493	1.902181	-1.844145
H	2.885334	0.587511	-1.393956

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	0.993763
O1	H3	0.962784
H4	O9	1.031115
H5	O13	0.962767
H6	O17	0.963883
O7	H8	0.962627
O7	H11	0.977561
O9	H10	1.048371
O9	H12	1.027629
O13	H14	0.985088
O15	H16	0.963617
O15	H28	0.992394
O17	H18	0.964034
O19	H20	0.982898
O19	H21	0.980169
O22	H24	0.962971
O22	H23	0.979860
O25	H26	0.987213
O25	H27	0.963403

Solvation input


CPCM Dielectric	-0.14258160Eh
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	-687.04653852	Eh
Nuclear Repulsion	613.97670894	Eh
Electronic Energy	-1301.02324746	Eh
One Electron Energy	-2156.33402494	Eh
Two Electron Energy	855.31077748	Eh
Potential Energy	-1369.67975039	Eh
Kinetic Energy	682.63321187	Eh
Virial Ratio	2.00646515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65091	0.04577	-1.60514
y	-1.55803	0.20320	-1.35484
z	-0.57776	0.48825	-0.08951
μ [Debye]			5.34386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04653852	Eh
Dispersion correction	-0.01059765	Eh
Final Single Point Energy	-686.97854277	Eh
CPCM Dielectric	-0.1425816	Eh
Nuclear Repulsion	613.97670894	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF31_orca
O	-1.974525	-0.293745	-1.104885
H	-2.570234	-0.304545	-0.309537
H	-2.542842	-0.393012	-1.875673
H	2.145909	1.345809	0.240745
H	0.132199	-2.686764	-1.128042
H	-1.586704	-0.516236	3.763142
O	-3.470165	-0.266913	1.085791
H	-3.636146	0.666014	1.255345
O	1.270075	1.439617	0.776761
H	1.065756	0.489538	1.170062
H	-2.841881	-0.535861	1.784756
H	0.547733	1.643334	0.074805
O	0.273795	-1.759141	-0.912666
H	-0.600193	-1.318129	-1.022446
O	3.322773	1.100876	-0.665980
H	3.571131	1.943248	-1.062573
O	-1.565855	-1.034594	2.950775
H	-1.708446	-1.944630	3.235142
O	0.834679	-0.875420	1.606960
H	0.649540	-1.330696	0.755763
H	-0.003594	-0.922099	2.112776
O	1.970193	-0.279742	-2.505931
H	1.373521	-0.849533	-1.977305
H	2.553891	-0.891812	-2.966345
O	-0.456478	1.927777	-1.029068
H	-1.055492	1.145064	-1.085027
H	0.056493	1.902181	-1.844145
H	2.885334	0.587511	-1.393956

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	0.993763
O1	H3	0.962784
H4	O9	1.031115
H5	O13	0.962767
H6	O17	0.963883
O7	H8	0.962627
O7	H11	0.977561
O9	H10	1.048371
O9	H12	1.027629
O13	H14	0.985088
O15	H16	0.963617
O15	H28	0.992394
O17	H18	0.964034
O19	H20	0.982898
O19	H21	0.980169
O22	H24	0.962971
O22	H23	0.979860
O25	H26	0.987213
O25	H27	0.963403

Solvation input


CPCM Dielectric	-0.14258211Eh
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	-687.04654533	Eh
Nuclear Repulsion	613.97670894	Eh
Electronic Energy	-1301.02325428	Eh
One Electron Energy	-2156.33433297	Eh
Two Electron Energy	855.31107870	Eh
Potential Energy	-1369.68019588	Eh
Kinetic Energy	682.63365055	Eh
Virial Ratio	2.00646451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65091	0.04581	-1.60510
y	-1.55803	0.20315	-1.35488
z	-0.57776	0.48809	-0.08968
μ [Debye]			5.34388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04654533	Eh
Dispersion correction	-0.01059765	Eh
Final Single Point Energy	-686.97854959	Eh
CPCM Dielectric	-0.14258211	Eh
Nuclear Repulsion	613.97670894	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