/9H2O/9Agua-solo/basicity/gas CONF177

Title:	/9H2O/9Agua-solo/basicity/gas CONF177_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497558
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/gas CONF177_orca
O	-2.302023	-0.005049	1.365826
H	-3.232693	-0.221613	1.273073
H	-1.949425	0.170332	0.464212
H	1.357788	0.228017	1.058606
H	-1.227489	-1.223270	2.100772
H	2.966430	-1.521965	-3.974883
O	0.970143	-1.666514	-1.309673
H	0.684729	-2.582422	-1.372415
O	0.963286	1.464500	0.865604
H	0.424895	1.757809	1.646769
H	1.690891	-1.554907	-1.974619
H	0.330199	1.402692	0.123671
O	-0.468780	-1.781100	2.371230
H	-0.471172	-1.820975	3.330539
O	1.565716	-0.862731	1.148332
H	0.821293	-1.268671	1.714467
O	2.977391	-1.364071	-3.027878
H	3.894007	-1.431659	-2.749725
O	-0.736532	1.876580	2.841364
H	-1.524120	1.411232	2.524771
H	-1.021451	2.717753	3.204194
O	-1.795131	1.835119	-3.130941
H	-2.681877	1.821970	-3.497376
H	-1.408289	2.673640	-3.390610
O	-0.960108	0.525861	-0.928817
H	-1.302050	1.010002	-1.711493
H	-0.466303	-0.238512	-1.263617
H	1.466365	-1.251134	0.237652

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	H3	0.983866
O1	H2	0.960026
H4	O15	1.114009
H4	O9	1.312163
H5	O13	0.979776
H6	O17	0.960140
O7	H11	0.986958
O7	H8	0.961398
O9	H12	0.977284
O9	H10	0.993033
O13	H14	0.960140
O15	H16	1.019540
O15	H28	0.995020
O17	H18	0.960272
O19	H20	0.968026
O19	H21	0.959373
O22	H24	0.959266
O22	H23	0.959566
O25	H27	0.969639
O25	H26	0.981783

Total SCF energy

	Value	Units
Total Energy	-686.92576756	Eh
Nuclear Repulsion	592.82323986	Eh
Electronic Energy	-1279.74900742	Eh
One Electron Energy	-2115.73566911	Eh
Two Electron Energy	835.98666169	Eh
Potential Energy	-1369.66034406	Eh
Kinetic Energy	682.73457650	Eh
Virial Ratio	2.00613883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73713	0.71015	-1.02698
y	0.02533	-0.10920	-0.08388
z	-2.20683	0.17826	-2.02857
μ [Debye]			5.78326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92576756	Eh
Dispersion correction	-0.00979546	Eh
Final Single Point Energy	-686.86104249	Eh
Nuclear Repulsion	592.82323986	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF177_orca
O	-2.300441	-0.011136	1.366596
H	-3.232149	-0.222762	1.273260
H	-1.951637	0.182250	0.467460
H	1.356230	0.224828	1.058139
H	-1.225786	-1.225529	2.106352
H	2.968000	-1.520848	-3.974821
O	0.970326	-1.666936	-1.310373
H	0.685884	-2.582848	-1.375477
O	0.962492	1.463128	0.866271
H	0.424310	1.756703	1.647296
H	1.693139	-1.553878	-1.972411
H	0.329934	1.403772	0.123608
O	-0.467435	-1.783714	2.375729
H	-0.468057	-1.822876	3.335270
O	1.562839	-0.865900	1.148110
H	0.820016	-1.271171	1.715919
O	2.979384	-1.366062	-3.028131
H	3.895559	-1.432207	-2.750211
O	-0.736945	1.877332	2.842869
H	-1.524123	1.414274	2.522105
H	-1.021658	2.719044	3.203696
O	-1.797562	1.835672	-3.134479
H	-2.684616	1.821596	-3.499583
H	-1.411527	2.674831	-3.394807
O	-0.961993	0.525861	-0.930879
H	-1.300178	1.015341	-1.711700
H	-0.462113	-0.233166	-1.268694
H	1.463798	-1.254680	0.237922

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	H3	0.983620
O1	H2	0.959988
H4	O15	1.113764
H4	O9	1.313480
H5	O13	0.979403
H6	O17	0.959328
O7	H11	0.986679
O7	H8	0.961270
O9	H12	0.977344
O9	H10	0.992888
O13	H14	0.960340
O15	H16	1.019038
O15	H28	0.994686
O17	H18	0.959683
O19	H20	0.967968
O19	H21	0.959029
O22	H24	0.959678
O22	H23	0.959356
O25	H27	0.969598
O25	H26	0.981652

Total SCF energy

	Value	Units
Total Energy	-686.92568996	Eh
Nuclear Repulsion	592.61363359	Eh
Electronic Energy	-1279.53932355	Eh
One Electron Energy	-2115.31521406	Eh
Two Electron Energy	835.77589051	Eh
Potential Energy	-1369.66384716	Eh
Kinetic Energy	682.73815719	Eh
Virial Ratio	2.00613344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72864	0.70828	-1.02036
y	0.06226	-0.11992	-0.05765
z	-2.20854	0.18246	-2.02608
μ [Debye]			5.76797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92568996	Eh
Dispersion correction	-0.00978798	Eh
Final Single Point Energy	-686.86104144	Eh
Nuclear Repulsion	592.61363359	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF177_orca
O	-2.298861	-0.008983	1.367318
H	-3.230056	-0.223057	1.274606
H	-1.948883	0.173040	0.466930
H	1.354389	0.221274	1.059270
H	-1.225365	-1.226825	2.110511
H	2.970053	-1.519498	-3.975118
O	0.971257	-1.666204	-1.311556
H	0.684749	-2.581292	-1.378685
O	0.963177	1.461771	0.867481
H	0.425034	1.756141	1.648039
H	1.695715	-1.554231	-1.971592
H	0.331546	1.405043	0.123924
O	-0.467299	-1.784905	2.380472
H	-0.466913	-1.822586	3.340166
O	1.559909	-0.869156	1.148180
H	0.818280	-1.274589	1.717094
O	2.982187	-1.367442	-3.028374
H	3.898229	-1.432909	-2.750874
O	-0.737123	1.879723	2.843123
H	-1.524390	1.415470	2.524629
H	-1.022101	2.721514	3.203167
O	-1.800329	1.838245	-3.137590
H	-2.687281	1.821776	-3.502621
H	-1.415335	2.677359	-3.400167
O	-0.961172	0.530761	-0.932931
H	-1.301975	1.017317	-1.714097
H	-0.462835	-0.229489	-1.270164
H	1.461087	-1.257344	0.237886

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	H3	0.983013
O1	H2	0.959973
H4	O15	1.113185
H4	O9	1.314786
H5	O13	0.979284
H6	O17	0.958954
O7	H11	0.986420
O7	H8	0.961238
O9	H12	0.977268
O9	H10	0.992735
O13	H14	0.960434
O15	H16	1.018849
O15	H28	0.994530
O17	H18	0.959388
O19	H20	0.967863
O19	H21	0.958883
O22	H24	0.959833
O22	H23	0.959272
O25	H27	0.969560
O25	H26	0.981378

Total SCF energy

	Value	Units
Total Energy	-686.92564737	Eh
Nuclear Repulsion	592.39869770	Eh
Electronic Energy	-1279.32434507	Eh
One Electron Energy	-2114.88770766	Eh
Two Electron Energy	835.56336259	Eh
Potential Energy	-1369.66780951	Eh
Kinetic Energy	682.74216214	Eh
Virial Ratio	2.00612747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73142	0.70846	-1.02296
y	0.04794	-0.12030	-0.07236
z	-2.20961	0.18538	-2.02423
μ [Debye]			5.76781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92564737	Eh
Dispersion correction	-0.00978055	Eh
Final Single Point Energy	-686.86106072	Eh
Nuclear Repulsion	592.3986977	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF177_orca
O	-2.296293	-0.009863	1.368438
H	-3.227396	-0.224261	1.275339
H	-1.946549	0.172217	0.468040
H	1.352138	0.216107	1.061209
H	-1.224822	-1.230293	2.117095
H	2.973944	-1.516920	-3.975846
O	0.973108	-1.666169	-1.312985
H	0.683155	-2.579928	-1.384664
O	0.964199	1.459263	0.869613
H	0.426697	1.755409	1.649734
H	1.697854	-1.553957	-1.972610
H	0.333298	1.405889	0.125474
O	-0.466910	-1.787828	2.388412
H	-0.464909	-1.821940	3.348115
O	1.556178	-0.873293	1.148614
H	0.815781	-1.279186	1.719527
O	2.987175	-1.370253	-3.027741
H	3.904031	-1.434232	-2.751482
O	-0.737284	1.882602	2.843987
H	-1.524443	1.417184	2.527083
H	-1.022507	2.725526	3.201886
O	-1.804782	1.842179	-3.142096
H	-2.691722	1.821729	-3.507348
H	-1.422192	2.680918	-3.408234
O	-0.959268	0.536288	-0.936429
H	-1.304295	1.020447	-1.717161
H	-0.465506	-0.226302	-1.274507
H	1.457013	-1.260400	0.237555

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	0.959993
O1	H3	0.982950
H4	O15	1.111784
H4	O9	1.316299
H5	O13	0.979229
H6	O17	0.959473
O7	H11	0.986384
O7	H8	0.961336
O9	H12	0.977051
O9	H10	0.992572
O13	H14	0.960311
O15	H16	1.019254
O15	H28	0.994844
O17	H18	0.959707
O19	H20	0.967813
O19	H21	0.959148
O22	H24	0.959525
O22	H23	0.959422
O25	H26	0.981324
O25	H27	0.969351

Total SCF energy

	Value	Units
Total Energy	-686.92555673	Eh
Nuclear Repulsion	592.01295767	Eh
Electronic Energy	-1278.93851439	Eh
One Electron Energy	-2114.12528521	Eh
Two Electron Energy	835.18677082	Eh
Potential Energy	-1369.66400351	Eh
Kinetic Energy	682.73844679	Eh
Virial Ratio	2.00613282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74269	0.71029	-1.03240
y	0.05023	-0.12532	-0.07509
z	-2.21911	0.19122	-2.02790
μ [Debye]			5.78719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92555673	Eh
Dispersion correction	-0.00976734	Eh
Final Single Point Energy	-686.86106912	Eh
Nuclear Repulsion	592.01295767	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF177_orca
O	-2.293760	-0.010910	1.370434
H	-3.224704	-0.225917	1.277169
H	-1.944304	0.168668	0.469819
H	1.349768	0.208058	1.062188
H	-1.223835	-1.233088	2.126839
H	2.980649	-1.513934	-3.975891
O	0.973848	-1.666750	-1.316208
H	0.683868	-2.580176	-1.391549
O	0.965093	1.455255	0.872105
H	0.427795	1.753731	1.651167
H	1.701646	-1.553818	-1.972475
H	0.336015	1.406463	0.126290
O	-0.466772	-1.791242	2.398579
H	-0.461513	-1.820922	3.358419
O	1.550898	-0.879996	1.148197
H	0.812053	-1.285724	1.721984
O	2.993927	-1.372860	-3.026724
H	3.911158	-1.436691	-2.751075
O	-0.737293	1.886502	2.845971
H	-1.524302	1.420270	2.530179
H	-1.022531	2.731006	3.200452
O	-1.812081	1.846353	-3.148711
H	-2.698954	1.821492	-3.513952
H	-1.432368	2.684999	-3.418873
O	-0.961030	0.541926	-0.940377
H	-1.304472	1.030629	-1.718839
H	-0.463921	-0.216492	-1.282323
H	1.450805	-1.265889	0.236215

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	0.959991
O1	H3	0.982586
H4	O15	1.109825
H4	O9	1.318942
H5	O13	0.979042
H6	O17	0.959685
O7	H11	0.986473
O7	H8	0.961307
O9	H12	0.976913
O9	H10	0.992328
O13	H14	0.960313
O15	H16	1.019676
O15	H28	0.995311
O17	H18	0.959880
O19	H20	0.967719
O19	H21	0.959273
O22	H24	0.959425
O22	H23	0.959460
O25	H26	0.981217
O25	H27	0.969145

Total SCF energy

	Value	Units
Total Energy	-686.92541035	Eh
Nuclear Repulsion	591.46885635	Eh
Electronic Energy	-1278.39426670	Eh
One Electron Energy	-2113.04357573	Eh
Two Electron Energy	834.64930903	Eh
Potential Energy	-1369.66035227	Eh
Kinetic Energy	682.73494192	Eh
Virial Ratio	2.00613777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73422	0.70898	-1.02524
y	0.06220	-0.13541	-0.07321
z	-2.22801	0.19893	-2.02908
μ [Debye]			5.78149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92541035	Eh
Dispersion correction	-0.00974967	Eh
Final Single Point Energy	-686.86107169	Eh
Nuclear Repulsion	591.46885635	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF177_orca
O	-2.293760	-0.010910	1.370434
H	-3.224704	-0.225917	1.277169
H	-1.944304	0.168668	0.469819
H	1.349768	0.208058	1.062188
H	-1.223835	-1.233088	2.126839
H	2.980649	-1.513934	-3.975891
O	0.973848	-1.666750	-1.316208
H	0.683868	-2.580176	-1.391549
O	0.965093	1.455255	0.872105
H	0.427795	1.753731	1.651167
H	1.701646	-1.553818	-1.972475
H	0.336015	1.406463	0.126290
O	-0.466772	-1.791242	2.398579
H	-0.461513	-1.820922	3.358419
O	1.550898	-0.879996	1.148197
H	0.812053	-1.285724	1.721984
O	2.993927	-1.372860	-3.026724
H	3.911158	-1.436691	-2.751075
O	-0.737293	1.886502	2.845971
H	-1.524302	1.420270	2.530179
H	-1.022531	2.731006	3.200452
O	-1.812081	1.846353	-3.148711
H	-2.698954	1.821492	-3.513952
H	-1.432368	2.684999	-3.418873
O	-0.961030	0.541926	-0.940377
H	-1.304472	1.030629	-1.718839
H	-0.463921	-0.216492	-1.282323
H	1.450805	-1.265889	0.236215

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	0.959991
O1	H3	0.982586
H4	O15	1.109825
H4	O9	1.318942
H5	O13	0.979042
H6	O17	0.959685
O7	H11	0.986473
O7	H8	0.961307
O9	H12	0.976913
O9	H10	0.992328
O13	H14	0.960313
O15	H16	1.019676
O15	H28	0.995311
O17	H18	0.959880
O19	H20	0.967719
O19	H21	0.959273
O22	H24	0.959425
O22	H23	0.959460
O25	H26	0.981217
O25	H27	0.969145

Total SCF energy

	Value	Units
Total Energy	-686.92540725	Eh
Nuclear Repulsion	591.46885635	Eh
Electronic Energy	-1278.39426360	Eh
One Electron Energy	-2113.04332364	Eh
Two Electron Energy	834.64906005	Eh
Potential Energy	-1369.66015150	Eh
Kinetic Energy	682.73474425	Eh
Virial Ratio	2.00613805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73422	0.70888	-1.02534
y	0.06220	-0.13552	-0.07333
z	-2.22801	0.19904	-2.02897
μ [Debye]			5.78136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92540725	Eh
Dispersion correction	-0.00974967	Eh
Final Single Point Energy	-686.86106859	Eh
Nuclear Repulsion	591.46885635	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

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