/9H2O/9Agua-solo/basicity/gas CONF124

Title:	/9H2O/9Agua-solo/basicity/gas CONF124_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497491
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 )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF124_orca
O	1.736899	-1.207396	-1.889177
H	2.007287	-0.821745	-2.727257
H	2.036777	-2.146993	-1.905443
H	1.411516	1.301202	0.721325
H	2.330044	-0.265933	-0.450955
H	-1.260164	-1.260838	0.460936
O	-0.917804	-0.840288	-1.330936
H	-1.479228	-1.257092	-1.989535
O	0.647870	1.932333	0.930963
H	0.113556	1.581670	1.709989
H	0.009161	-1.043320	-1.579316
H	-0.049037	1.972131	0.093763
O	2.498861	0.271632	0.345364
H	3.403107	0.588321	0.297667
O	2.486590	-3.775423	-1.942296
H	2.800412	-4.238604	-1.162629
O	-1.378867	-1.358644	1.421701
H	-2.196435	-1.843974	1.549552
O	-1.027178	0.951057	2.625586
H	-0.862205	0.872317	3.568667
H	-1.188296	0.037932	2.268129
O	-3.096071	2.172384	0.797920
H	-3.596087	2.982950	0.915136
H	-2.700612	1.962824	1.652836
O	-1.018727	1.914684	-0.845681
H	-1.083160	0.995406	-1.167868
H	-1.866651	2.101047	-0.371170
H	2.864645	-4.231534	-2.697630

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	0.961361
O1	H3	0.986425
H4	O9	1.012635
H5	O13	0.975499
H6	O17	0.972998
O7	H8	0.960560
O7	H11	0.980907
O9	H12	1.090031
O9	H10	1.007640
O13	H14	0.959285
O15	H28	0.959944
O15	H16	0.959636
O17	H18	0.959327
O19	H21	0.993746
O19	H20	0.960634
O22	H24	0.964979
O22	H23	0.959569
O25	H26	0.976232
O25	H27	0.989377

Total SCF energy

	Value	Units
Total Energy	-686.92726038	Eh
Nuclear Repulsion	592.91766090	Eh
Electronic Energy	-1279.84492128	Eh
One Electron Energy	-2115.79147424	Eh
Two Electron Energy	835.94655296	Eh
Potential Energy	-1369.67293087	Eh
Kinetic Energy	682.74567048	Eh
Virial Ratio	2.00612467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.69411	0.27202	0.96613
y	-2.35063	0.44337	-1.90727
z	-0.87130	0.10187	-0.76943
μ [Debye]			5.77559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92726038	Eh
Dispersion correction	-0.00974797	Eh
Final Single Point Energy	-686.86345749	Eh
Nuclear Repulsion	592.9176609	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF124_orca
O	1.738151	-1.207775	-1.890600
H	2.010171	-0.822096	-2.728182
H	2.038650	-2.147554	-1.905432
H	1.411905	1.301127	0.719998
H	2.330616	-0.268560	-0.449922
H	-1.261186	-1.260965	0.461167
O	-0.918375	-0.839111	-1.332174
H	-1.480549	-1.253953	-1.991483
O	0.648529	1.932793	0.929496
H	0.114792	1.580753	1.708165
H	0.008355	-1.043821	-1.579895
H	-0.048565	1.972329	0.092580
O	2.499180	0.271028	0.345353
H	3.403272	0.589833	0.296489
O	2.488249	-3.774026	-1.940526
H	2.800500	-4.236711	-1.159530
O	-1.378737	-1.359580	1.421998
H	-2.196757	-1.843975	1.550247
O	-1.026701	0.950181	2.624923
H	-0.860365	0.870678	3.567692
H	-1.189510	0.037157	2.267571
O	-3.097186	2.171814	0.798995
H	-3.597979	2.981948	0.916989
H	-2.702476	1.961148	1.654017
O	-1.019053	1.916826	-0.845060
H	-1.084093	0.998227	-1.168510
H	-1.866451	2.102791	-0.369339
H	2.861809	-4.234406	-2.695365

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	0.961398
O1	H3	0.986765
H4	O9	1.012736
H5	O13	0.975721
H6	O17	0.973005
O7	H8	0.960636
O7	H11	0.980867
O9	H12	1.089923
O9	H10	1.007538
O13	H14	0.959899
O15	H28	0.959833
O15	H16	0.959965
O17	H18	0.959293
O19	H21	0.993891
O19	H20	0.960626
O22	H24	0.965007
O22	H23	0.959705
O25	H26	0.976050
O25	H27	0.989433

Total SCF energy

	Value	Units
Total Energy	-686.92722870	Eh
Nuclear Repulsion	592.83455749	Eh
Electronic Energy	-1279.76178619	Eh
One Electron Energy	-2115.62827735	Eh
Two Electron Energy	835.86649116	Eh
Potential Energy	-1369.66907140	Eh
Kinetic Energy	682.74184270	Eh
Virial Ratio	2.00613026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.68771	0.27194	0.95965
y	-2.35530	0.44374	-1.91156
z	-0.86861	0.10029	-0.76832
μ [Debye]			5.77681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9272287	Eh
Dispersion correction	-0.00974467	Eh
Final Single Point Energy	-686.86345519	Eh
Nuclear Repulsion	592.83455749	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF124_orca
O	1.740784	-1.209583	-1.891923
H	2.015381	-0.822308	-2.727959
H	2.041303	-2.149678	-1.907210
H	1.411606	1.299376	0.717337
H	2.331751	-0.269317	-0.451696
H	-1.263664	-1.262364	0.460724
O	-0.919405	-0.836989	-1.334640
H	-1.483092	-1.247590	-1.995357
O	0.650126	1.933486	0.927413
H	0.117014	1.580882	1.705884
H	0.006649	-1.041175	-1.584442
H	-0.048777	1.975731	0.091877
O	2.499492	0.269045	0.344754
H	3.402385	0.592148	0.294959
O	2.490361	-3.772862	-1.934891
H	2.802379	-4.232815	-1.152050
O	-1.379743	-1.361853	1.421569
H	-2.198726	-1.844432	1.550526
O	-1.026128	0.947547	2.623090
H	-0.857167	0.867998	3.565403
H	-1.185450	0.033573	2.266292
O	-3.098850	2.170008	0.801721
H	-3.601493	2.978953	0.920777
H	-2.704131	1.958915	1.656646
O	-1.020093	1.921237	-0.843583
H	-1.084685	1.003777	-1.169757
H	-1.867329	2.105240	-0.366648
H	2.855692	-4.240861	-2.689090

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	0.961427
O1	H3	0.987079
H4	O9	1.012956
H5	O13	0.975860
H6	O17	0.972931
O7	H8	0.960668
O7	H11	0.980647
O9	H12	1.090124
O9	H10	1.007251
O13	H14	0.960256
O15	H28	0.959847
O15	H16	0.960079
O17	H18	0.959294
O19	H21	0.994000
O19	H20	0.960640
O22	H24	0.965018
O22	H23	0.959800
O25	H26	0.975856
O25	H27	0.989511

Total SCF energy

	Value	Units
Total Energy	-686.92718663	Eh
Nuclear Repulsion	592.70588253	Eh
Electronic Energy	-1279.63306916	Eh
One Electron Energy	-2115.37568301	Eh
Two Electron Energy	835.74261385	Eh
Potential Energy	-1369.66653230	Eh
Kinetic Energy	682.73934567	Eh
Virial Ratio	2.00613388

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.68131	0.27081	0.95212
y	-2.34987	0.44174	-1.90813
z	-0.87140	0.09964	-0.77176
μ [Debye]			5.76439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92718663	Eh
Dispersion correction	-0.00973847	Eh
Final Single Point Energy	-686.86346006	Eh
Nuclear Repulsion	592.70588253	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF124_orca
O	1.742356	-1.209598	-1.893423
H	2.020144	-0.823748	-2.728982
H	2.041799	-2.150189	-1.906425
H	1.412136	1.298800	0.714408
H	2.331950	-0.270592	-0.453187
H	-1.264067	-1.264039	0.459138
O	-0.920203	-0.832718	-1.338259
H	-1.483864	-1.242787	-1.999182
O	0.651851	1.934121	0.925663
H	0.119583	1.581403	1.704236
H	0.005433	-1.040181	-1.585949
H	-0.049007	1.978192	0.091199
O	2.499392	0.268008	0.343157
H	3.401295	0.592499	0.292515
O	2.490818	-3.772410	-1.928329
H	2.805408	-4.228666	-1.144690
O	-1.379906	-1.363648	1.419880
H	-2.199431	-1.845357	1.549086
O	-1.023172	0.945136	2.622121
H	-0.853352	0.862914	3.564054
H	-1.187327	0.032615	2.263707
O	-3.099910	2.168108	0.804222
H	-3.604366	2.975559	0.925089
H	-2.704501	1.956104	1.658598
O	-1.021834	1.925847	-0.842160
H	-1.085789	1.009135	-1.170404
H	-1.868928	2.107796	-0.364183
H	2.849669	-4.246225	-2.682112

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	0.961356
O1	H3	0.987191
H4	O9	1.013062
H5	O13	0.975854
H6	O17	0.972813
O7	H8	0.960567
O7	H11	0.980405
O9	H12	1.090630
O9	H10	1.006924
O13	H14	0.959838
O15	H28	0.959929
O15	H16	0.959805
O17	H18	0.959353
O19	H21	0.994033
O19	H20	0.960644
O22	H24	0.965014
O22	H23	0.959720
O25	H26	0.975805
O25	H27	0.989513

Total SCF energy

	Value	Units
Total Energy	-686.92714585	Eh
Nuclear Repulsion	592.64534786	Eh
Electronic Energy	-1279.57249371	Eh
One Electron Energy	-2115.25657977	Eh
Two Electron Energy	835.68408606	Eh
Potential Energy	-1369.66900104	Eh
Kinetic Energy	682.74185519	Eh
Virial Ratio	2.00613012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.67396	0.27016	0.94412
y	-2.35711	0.44312	-1.91399
z	-0.86971	0.09839	-0.77132
μ [Debye]			5.76806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92714585	Eh
Dispersion correction	-0.00973498	Eh
Final Single Point Energy	-686.8634631	Eh
Nuclear Repulsion	592.64534786	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF124_orca
O	1.742356	-1.209598	-1.893423
H	2.020144	-0.823748	-2.728982
H	2.041799	-2.150189	-1.906425
H	1.412136	1.298800	0.714408
H	2.331950	-0.270592	-0.453187
H	-1.264067	-1.264039	0.459138
O	-0.920203	-0.832718	-1.338259
H	-1.483864	-1.242787	-1.999182
O	0.651851	1.934121	0.925663
H	0.119583	1.581403	1.704236
H	0.005433	-1.040181	-1.585949
H	-0.049007	1.978192	0.091199
O	2.499392	0.268008	0.343157
H	3.401295	0.592499	0.292515
O	2.490818	-3.772410	-1.928329
H	2.805408	-4.228666	-1.144690
O	-1.379906	-1.363648	1.419880
H	-2.199431	-1.845357	1.549086
O	-1.023172	0.945136	2.622121
H	-0.853352	0.862914	3.564054
H	-1.187327	0.032615	2.263707
O	-3.099910	2.168108	0.804222
H	-3.604366	2.975559	0.925089
H	-2.704501	1.956104	1.658598
O	-1.021834	1.925847	-0.842160
H	-1.085789	1.009135	-1.170404
H	-1.868928	2.107796	-0.364183
H	2.849669	-4.246225	-2.682112

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	0.961356
O1	H3	0.987191
H4	O9	1.013062
H5	O13	0.975854
H6	O17	0.972813
O7	H8	0.960567
O7	H11	0.980405
O9	H12	1.090630
O9	H10	1.006924
O13	H14	0.959838
O15	H28	0.959929
O15	H16	0.959805
O17	H18	0.959353
O19	H21	0.994033
O19	H20	0.960644
O22	H24	0.965014
O22	H23	0.959720
O25	H26	0.975805
O25	H27	0.989513

Total SCF energy

	Value	Units
Total Energy	-686.92713133	Eh
Nuclear Repulsion	592.64534786	Eh
Electronic Energy	-1279.57247919	Eh
One Electron Energy	-2115.25564466	Eh
Two Electron Energy	835.68316547	Eh
Potential Energy	-1369.66808058	Eh
Kinetic Energy	682.74094925	Eh
Virial Ratio	2.00613144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.67396	0.27011	0.94407
y	-2.35711	0.44309	-1.91402
z	-0.86971	0.09842	-0.77129
μ [Debye]			5.76805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92713133	Eh
Dispersion correction	-0.00973498	Eh
Final Single Point Energy	-686.86344857	Eh
Nuclear Repulsion	592.64534786	Eh

Report data

This HTML file

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