/9H2O/9Agua-solo/basicity/gas CONF20

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF20_orca
O	0.229435	-2.646113	-0.623732
H	0.485502	-2.616805	0.341298
H	0.071434	-3.569647	-0.839496
H	2.021243	0.136742	-0.988087
H	1.665407	-1.854564	-1.340483
H	-1.866262	0.158739	0.939652
O	-1.825470	-0.847192	-0.765282
H	-2.631120	-1.225384	-1.126621
O	1.645974	1.009009	-0.589354
H	1.474872	0.870446	0.394480
H	-1.157697	-1.568082	-0.745547
H	0.730017	1.228995	-1.062555
O	2.393870	-1.215134	-1.481149
H	2.717029	-1.313849	-2.380108
O	0.898288	-2.308569	1.868071
H	1.642163	-2.754743	2.277905
O	-1.589156	0.826689	1.586308
H	-1.878267	1.675407	1.227638
O	0.955140	0.521082	1.858045
H	1.323925	1.016797	2.595358
H	-0.038156	0.683674	1.846851
O	-2.116300	3.253450	-0.135097
H	-3.014421	3.444407	-0.420441
H	-1.738351	4.102746	0.110416
O	-0.545890	1.402772	-1.668236
H	-1.089061	0.603313	-1.505903
H	-1.051115	2.151198	-1.310498
H	1.011739	-1.356245	2.027373

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	0.998855
O1	H3	0.961475
H4	O9	1.029886
H5	O13	0.979447
H6	O17	0.970108
O7	H11	0.982849
O7	H8	0.960556
O9	H10	1.008169
O9	H12	1.054178
O13	H14	0.960366
O15	H16	0.959367
O15	H28	0.972198
O17	H18	0.965687
O19	H20	0.961960
O19	H21	1.006578
O22	H24	0.961471
O22	H23	0.961513
O25	H27	0.971272
O25	H26	0.980062

Total SCF energy

	Value	Units
Total Energy	-686.93592050	Eh
Nuclear Repulsion	622.28814427	Eh
Electronic Energy	-1309.22406477	Eh
One Electron Energy	-2173.74042566	Eh
Two Electron Energy	864.51636089	Eh
Potential Energy	-1369.63998381	Eh
Kinetic Energy	682.70406331	Eh
Virial Ratio	2.00619867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17299	0.52273	-0.65026
y	-0.14758	0.43097	0.28339
z	-0.05247	-0.23046	-0.28292
μ [Debye]			1.94111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9359205	Eh
Dispersion correction	-0.01071338	Eh
Final Single Point Energy	-686.86824242	Eh
Nuclear Repulsion	622.28814427	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF20_orca
O	0.227605	-2.646758	-0.623420
H	0.488235	-2.617547	0.340729
H	0.070984	-3.570126	-0.840690
H	2.021881	0.136874	-0.987200
H	1.664964	-1.854423	-1.339026
H	-1.866501	0.159359	0.939529
O	-1.826320	-0.847867	-0.766258
H	-2.632198	-1.225472	-1.127304
O	1.646367	1.009503	-0.589529
H	1.475220	0.871767	0.394189
H	-1.159111	-1.569024	-0.744616
H	0.730180	1.229164	-1.063056
O	2.393474	-1.215260	-1.480291
H	2.718446	-1.315473	-2.378229
O	0.899579	-2.309748	1.866771
H	1.643390	-2.755530	2.277355
O	-1.588534	0.827439	1.585514
H	-1.878124	1.675831	1.226534
O	0.955289	0.522017	1.857996
H	1.323831	1.016921	2.595680
H	-0.038294	0.684195	1.846116
O	-2.116758	3.253616	-0.135481
H	-3.014557	3.444993	-0.421536
H	-1.738594	4.103214	0.108791
O	-0.546793	1.403587	-1.666035
H	-1.089559	0.603920	-1.504615
H	-1.051924	2.151386	-1.306918
H	1.012592	-1.357416	2.025804

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	0.999182
O1	H3	0.961429
H4	O9	1.029871
H5	O13	0.979394
H6	O17	0.969996
O7	H11	0.982702
O7	H8	0.960406
O9	H10	1.007950
O9	H12	1.054456
O13	H14	0.960178
O15	H16	0.959456
O15	H28	0.972111
O17	H18	0.965659
O19	H20	0.961733
O19	H21	1.006802
O22	H24	0.961506
O22	H23	0.961507
O25	H27	0.971250
O25	H26	0.979856

Total SCF energy

	Value	Units
Total Energy	-686.93592439	Eh
Nuclear Repulsion	622.27812494	Eh
Electronic Energy	-1309.21404933	Eh
One Electron Energy	-2173.72106358	Eh
Two Electron Energy	864.50701425	Eh
Potential Energy	-1369.64050533	Eh
Kinetic Energy	682.70458093	Eh
Virial Ratio	2.00619791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16789	0.52140	-0.64649
y	-0.14895	0.43187	0.28293
z	-0.05168	-0.22968	-0.28135
μ [Debye]			1.93102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93592439	Eh
Dispersion correction	-0.01071299	Eh
Final Single Point Energy	-686.86825006	Eh
Nuclear Repulsion	622.27812494	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF20_orca
O	0.226773	-2.647961	-0.622806
H	0.483457	-2.619145	0.342769
H	0.069984	-3.570584	-0.842813
H	2.021433	0.137717	-0.987807
H	1.663577	-1.853622	-1.337875
H	-1.866884	0.160275	0.939401
O	-1.827482	-0.849473	-0.766783
H	-2.633538	-1.225680	-1.128523
O	1.646818	1.010485	-0.589751
H	1.477133	0.872613	0.393925
H	-1.160068	-1.570344	-0.746234
H	0.729316	1.230629	-1.061340
O	2.393160	-1.215634	-1.477919
H	2.722605	-1.318219	-2.373800
O	0.903260	-2.311431	1.864379
H	1.647532	-2.756817	2.274724
O	-1.587547	0.828526	1.584468
H	-1.877960	1.676580	1.225356
O	0.955507	0.523216	1.857887
H	1.323858	1.017020	2.596148
H	-0.038278	0.685655	1.844684
O	-2.117272	3.254162	-0.136802
H	-3.014735	3.445816	-0.423823
H	-1.739146	4.104194	0.106223
O	-0.548107	1.404697	-1.662249
H	-1.089954	0.604253	-1.502656
H	-1.054052	2.151406	-1.301806
H	1.015372	-1.359187	2.023834

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	0.999526
O1	H3	0.961363
H4	O9	1.029810
H5	O13	0.979251
H6	O17	0.969897
O7	H11	0.982608
O7	H8	0.960268
O9	H10	1.007681
O9	H12	1.054831
O13	H14	0.960031
O15	H16	0.959527
O15	H28	0.971990
O17	H18	0.965659
O19	H20	0.961537
O19	H21	1.007060
O22	H24	0.961559
O22	H23	0.961536
O25	H27	0.971326
O25	H26	0.979683

Total SCF energy

	Value	Units
Total Energy	-686.93592234	Eh
Nuclear Repulsion	622.27204431	Eh
Electronic Energy	-1309.20796665	Eh
One Electron Energy	-2173.71298191	Eh
Two Electron Energy	864.50501526	Eh
Potential Energy	-1369.64115046	Eh
Kinetic Energy	682.70522813	Eh
Virial Ratio	2.00619696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17099	0.52066	-0.65034
y	-0.14909	0.43302	0.28393
z	-0.05465	-0.22793	-0.28258
μ [Debye]			1.94144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93592234	Eh
Dispersion correction	-0.0107125	Eh
Final Single Point Energy	-686.86825085	Eh
Nuclear Repulsion	622.27204431	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF20_orca
O	0.226773	-2.647961	-0.622806
H	0.483457	-2.619145	0.342769
H	0.069984	-3.570584	-0.842813
H	2.021433	0.137717	-0.987807
H	1.663577	-1.853622	-1.337875
H	-1.866884	0.160275	0.939401
O	-1.827482	-0.849473	-0.766783
H	-2.633538	-1.225680	-1.128523
O	1.646818	1.010485	-0.589751
H	1.477133	0.872613	0.393925
H	-1.160068	-1.570344	-0.746234
H	0.729316	1.230629	-1.061340
O	2.393160	-1.215634	-1.477919
H	2.722605	-1.318219	-2.373800
O	0.903260	-2.311431	1.864379
H	1.647532	-2.756817	2.274724
O	-1.587547	0.828526	1.584468
H	-1.877960	1.676580	1.225356
O	0.955507	0.523216	1.857887
H	1.323858	1.017020	2.596148
H	-0.038278	0.685655	1.844684
O	-2.117272	3.254162	-0.136802
H	-3.014735	3.445816	-0.423823
H	-1.739146	4.104194	0.106223
O	-0.548107	1.404697	-1.662249
H	-1.089954	0.604253	-1.502656
H	-1.054052	2.151406	-1.301806
H	1.015372	-1.359187	2.023834

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	0.999526
O1	H3	0.961363
H4	O9	1.029810
H5	O13	0.979251
H6	O17	0.969897
O7	H11	0.982608
O7	H8	0.960268
O9	H10	1.007681
O9	H12	1.054831
O13	H14	0.960031
O15	H16	0.959527
O15	H28	0.971990
O17	H18	0.965659
O19	H20	0.961537
O19	H21	1.007060
O22	H24	0.961559
O22	H23	0.961536
O25	H27	0.971326
O25	H26	0.979683

Total SCF energy

	Value	Units
Total Energy	-686.93593118	Eh
Nuclear Repulsion	622.27204431	Eh
Electronic Energy	-1309.20797548	Eh
One Electron Energy	-2173.71346179	Eh
Two Electron Energy	864.50548630	Eh
Potential Energy	-1369.64170829	Eh
Kinetic Energy	682.70577711	Eh
Virial Ratio	2.00619616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17099	0.52068	-0.65031
y	-0.14909	0.43304	0.28395
z	-0.05465	-0.22792	-0.28257
μ [Debye]			1.94140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93593118	Eh
Dispersion correction	-0.0107125	Eh
Final Single Point Energy	-686.86825969	Eh
Nuclear Repulsion	622.27204431	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497572
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 )

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