/9H2O/9Agua-solo/basicity/gas CONF136

Title:	/9H2O/9Agua-solo/basicity/gas CONF136_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497516
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 CONF136_orca
O	-2.142588	0.103867	2.499872
H	-1.966987	0.528732	3.341680
H	-1.870009	0.725827	1.804037
H	-1.016842	-0.188590	-0.471708
H	1.683507	-0.897275	-2.374485
H	2.325122	-1.277634	2.753021
O	-2.042284	3.278394	-1.296692
H	-2.258962	4.128426	-0.904752
O	-0.799285	-1.145631	-0.705700
H	-0.851197	-1.645326	0.160688
H	-2.727899	3.102506	-1.945424
H	0.253508	-1.149248	-1.083497
O	1.501049	-1.034023	-1.412426
H	1.837141	-0.266520	-0.905382
O	-1.029451	1.279785	0.183457
H	-1.411578	2.016192	-0.346430
O	1.582979	-0.744038	2.462638
H	0.840064	-1.352529	2.316991
O	-0.849843	-2.028352	1.763689
H	-1.229032	-2.869027	2.034926
H	-1.408042	-1.301565	2.161004
O	1.969702	-0.636616	-4.001841
H	1.362175	-1.008334	-4.645838
H	2.852111	-0.817926	-4.334831
O	1.752160	0.957500	0.449265
H	2.427178	1.628167	0.577651
H	1.772487	0.368338	1.246614
H	-0.075432	1.450096	0.297155

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	0.959159
O1	H3	0.972276
H4	O9	1.008965
H5	O13	0.988711
H6	O17	0.959074
O7	H8	0.960792
O7	H11	0.960134
O9	H10	1.001508
O9	H12	1.118533
H12	O13	1.295311
O13	H14	0.979343
O15	H28	0.975749
O15	H16	0.984427
O17	H18	0.971286
O19	H21	0.998832
O19	H20	0.961295
O22	H24	0.960417
O22	H23	0.960206
O25	H26	0.960170
O25	H27	0.991610

Total SCF energy

	Value	Units
Total Energy	-686.92842100	Eh
Nuclear Repulsion	595.42091660	Eh
Electronic Energy	-1282.34933759	Eh
One Electron Energy	-2120.93022131	Eh
Two Electron Energy	838.58088372	Eh
Potential Energy	-1369.65461704	Eh
Kinetic Energy	682.72619605	Eh
Virial Ratio	2.00615507

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54500	-0.12823	0.41677
y	0.91748	-0.30524	0.61224
z	-0.16270	-0.62976	-0.79246
μ [Debye]			2.75702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.928421	Eh
Dispersion correction	-0.00985029	Eh
Final Single Point Energy	-686.86209021	Eh
Nuclear Repulsion	595.4209166	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF136_orca
O	-2.141123	0.103110	2.499066
H	-1.965529	0.527060	3.341967
H	-1.868494	0.725710	1.803877
H	-1.015789	-0.187892	-0.472822
H	1.682653	-0.897500	-2.372958
H	2.323379	-1.274757	2.754205
O	-2.044320	3.279301	-1.293972
H	-2.261780	4.128552	-0.903628
O	-0.799498	-1.145251	-0.705996
H	-0.854694	-1.644895	0.160185
H	-2.726591	3.103927	-1.945939
H	0.254635	-1.151766	-1.080086
O	1.501634	-1.034323	-1.410617
H	1.836976	-0.265866	-0.904325
O	-1.028740	1.280700	0.184888
H	-1.411456	2.016851	-0.345343
O	1.581064	-0.742033	2.461718
H	0.839117	-1.351418	2.314301
O	-0.850098	-2.029198	1.762785
H	-1.227439	-2.870675	2.033982
H	-1.410711	-1.303296	2.158298
O	1.970838	-0.637374	-4.000197
H	1.361510	-1.006092	-4.644372
H	2.852290	-0.822374	-4.333464
O	1.751558	0.958989	0.448710
H	2.427641	1.629133	0.574907
H	1.777033	0.366024	1.243363
H	-0.074301	1.450543	0.295170

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	0.959713
O1	H3	0.972237
H4	O9	1.008805
H5	O13	0.988731
H6	O17	0.959362
O7	H8	0.959627
O7	H11	0.959849
O9	H10	1.001479
O9	H12	1.118563
H12	O13	1.295396
O13	H14	0.979445
O15	H28	0.975686
O15	H16	0.984650
O17	H18	0.971374
O19	H21	0.998825
O19	H20	0.961258
O22	H24	0.960338
O22	H23	0.960310
O25	H26	0.960264
O25	H27	0.991832

Total SCF energy

	Value	Units
Total Energy	-686.92844659	Eh
Nuclear Repulsion	595.49669448	Eh
Electronic Energy	-1282.42514106	Eh
One Electron Energy	-2121.08220253	Eh
Two Electron Energy	838.65706147	Eh
Potential Energy	-1369.65501292	Eh
Kinetic Energy	682.72656633	Eh
Virial Ratio	2.00615456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54790	-0.12874	0.41916
y	0.90966	-0.30435	0.60531
z	-0.17330	-0.62670	-0.80000
μ [Debye]			2.76356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92844659	Eh
Dispersion correction	-0.00985273	Eh
Final Single Point Energy	-686.86208771	Eh
Nuclear Repulsion	595.49669448	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF136_orca
O	-2.139928	0.101903	2.497596
H	-1.964616	0.524640	3.341507
H	-1.865687	0.724921	1.803380
H	-1.016994	-0.188062	-0.472570
H	1.683734	-0.899360	-2.370882
H	2.321761	-1.272626	2.753746
O	-2.045917	3.280628	-1.291545
H	-2.265197	4.128785	-0.901396
O	-0.800297	-1.144929	-0.706537
H	-0.854241	-1.645404	0.159199
H	-2.725462	3.105165	-1.946072
H	0.253640	-1.150333	-1.081240
O	1.501743	-1.035928	-1.408700
H	1.837080	-0.267132	-0.902781
O	-1.027446	1.281532	0.185464
H	-1.409795	2.018518	-0.344068
O	1.579604	-0.740670	2.458987
H	0.837692	-1.350307	2.311828
O	-0.850940	-2.030733	1.761023
H	-1.227482	-2.872244	2.033091
H	-1.409539	-1.304259	2.158491
O	1.972140	-0.638905	-3.998031
H	1.360712	-1.003674	-4.642565
H	2.852517	-0.827839	-4.331870
O	1.753372	0.958973	0.445939
H	2.428451	1.630346	0.571276
H	1.773721	0.371267	1.244844
H	-0.072849	1.450915	0.295611

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	0.960014
O1	H3	0.972263
H4	O9	1.008609
H5	O13	0.988719
H6	O17	0.959509
O7	H8	0.958994
O7	H11	0.959674
O9	H10	1.001441
O9	H12	1.118577
H12	O13	1.295407
O13	H14	0.979516
O15	H28	0.975745
O15	H16	0.984755
O17	H18	0.971466
O19	H21	0.998888
O19	H20	0.961221
O22	H24	0.960317
O22	H23	0.960377
O25	H26	0.960303
O25	H27	0.991999

Total SCF energy

	Value	Units
Total Energy	-686.92846612	Eh
Nuclear Repulsion	595.57706756	Eh
Electronic Energy	-1282.50553367	Eh
One Electron Energy	-2121.24185050	Eh
Two Electron Energy	838.73631683	Eh
Potential Energy	-1369.65515657	Eh
Kinetic Energy	682.72669045	Eh
Virial Ratio	2.00615440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54529	-0.12797	0.41732
y	0.91493	-0.30558	0.60935
z	-0.16765	-0.62628	-0.79393
μ [Debye]			2.75616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92846612	Eh
Dispersion correction	-0.00985605	Eh
Final Single Point Energy	-686.86208956	Eh
Nuclear Repulsion	595.57706756	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF136_orca
O	-2.138685	0.100960	2.497116
H	-1.962859	0.522879	3.340804
H	-1.863644	0.724066	1.803098
H	-1.017865	-0.188370	-0.472482
H	1.685474	-0.900807	-2.368749
H	2.319429	-1.269413	2.753728
O	-2.046057	3.282252	-1.290024
H	-2.268594	4.129509	-0.897573
O	-0.800930	-1.144821	-0.707245
H	-0.854026	-1.646102	0.158192
H	-2.724464	3.105934	-1.945730
H	0.252945	-1.149173	-1.082379
O	1.501858	-1.036996	-1.406862
H	1.837020	-0.268074	-0.900783
O	-1.026997	1.282075	0.185520
H	-1.410222	2.019330	-0.342646
O	1.577602	-0.738422	2.457126
H	0.836526	-1.348819	2.309209
O	-0.851218	-2.031774	1.759502
H	-1.227154	-2.873564	2.031601
H	-1.409468	-1.305291	2.157721
O	1.973295	-0.640506	-3.996011
H	1.360163	-1.001829	-4.640734
H	2.852837	-0.833504	-4.329964
O	1.753421	0.960523	0.444152
H	2.429550	1.630889	0.568575
H	1.774398	0.371918	1.242361
H	-0.072544	1.452310	0.296228

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	0.959552
O1	H3	0.972404
H4	O9	1.008451
H5	O13	0.988680
H6	O17	0.959287
O7	H8	0.959888
O7	H11	0.959830
O9	H10	1.001540
O9	H12	1.118659
H12	O13	1.295244
O13	H14	0.979638
O15	H28	0.975816
O15	H16	0.984564
O17	H18	0.971420
O19	H21	0.998999
O19	H20	0.961237
O22	H24	0.960399
O22	H23	0.960288
O25	H26	0.960220
O25	H27	0.991985

Total SCF energy

	Value	Units
Total Energy	-686.92848416	Eh
Nuclear Repulsion	595.65133800	Eh
Electronic Energy	-1282.57982216	Eh
One Electron Energy	-2121.38935785	Eh
Two Electron Energy	838.80953568	Eh
Potential Energy	-1369.65501339	Eh
Kinetic Energy	682.72652922	Eh
Virial Ratio	2.00615467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54542	-0.12739	0.41802
y	0.91127	-0.30580	0.60547
z	-0.16525	-0.62578	-0.79103
μ [Debye]			2.74592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92848416	Eh
Dispersion correction	-0.00985921	Eh
Final Single Point Energy	-686.86209071	Eh
Nuclear Repulsion	595.651338	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF136_orca
O	-2.138685	0.100960	2.497116
H	-1.962859	0.522879	3.340804
H	-1.863644	0.724066	1.803098
H	-1.017865	-0.188370	-0.472482
H	1.685474	-0.900807	-2.368749
H	2.319429	-1.269413	2.753728
O	-2.046057	3.282252	-1.290024
H	-2.268594	4.129509	-0.897573
O	-0.800930	-1.144821	-0.707245
H	-0.854026	-1.646102	0.158192
H	-2.724464	3.105934	-1.945730
H	0.252945	-1.149173	-1.082379
O	1.501858	-1.036996	-1.406862
H	1.837020	-0.268074	-0.900783
O	-1.026997	1.282075	0.185520
H	-1.410222	2.019330	-0.342646
O	1.577602	-0.738422	2.457126
H	0.836526	-1.348819	2.309209
O	-0.851218	-2.031774	1.759502
H	-1.227154	-2.873564	2.031601
H	-1.409468	-1.305291	2.157721
O	1.973295	-0.640506	-3.996011
H	1.360163	-1.001829	-4.640734
H	2.852837	-0.833504	-4.329964
O	1.753421	0.960523	0.444152
H	2.429550	1.630889	0.568575
H	1.774398	0.371918	1.242361
H	-0.072544	1.452310	0.296228

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	0.959552
O1	H3	0.972404
H4	O9	1.008451
H5	O13	0.988680
H6	O17	0.959287
O7	H8	0.959888
O7	H11	0.959830
O9	H10	1.001540
O9	H12	1.118659
H12	O13	1.295244
O13	H14	0.979638
O15	H28	0.975816
O15	H16	0.984564
O17	H18	0.971420
O19	H21	0.998999
O19	H20	0.961237
O22	H24	0.960399
O22	H23	0.960288
O25	H26	0.960220
O25	H27	0.991985

Total SCF energy

	Value	Units
Total Energy	-686.92848162	Eh
Nuclear Repulsion	595.65133800	Eh
Electronic Energy	-1282.57981962	Eh
One Electron Energy	-2121.38919865	Eh
Two Electron Energy	838.80937903	Eh
Potential Energy	-1369.65485691	Eh
Kinetic Energy	682.72637528	Eh
Virial Ratio	2.00615489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54542	-0.12734	0.41807
y	0.91127	-0.30580	0.60547
z	-0.16525	-0.62578	-0.79104
μ [Debye]			2.74599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92848162	Eh
Dispersion correction	-0.00985921	Eh
Final Single Point Energy	-686.86208817	Eh
Nuclear Repulsion	595.651338	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