/9H2O/9Agua-solo/basicity/gas CONF147

Title:	/9H2O/9Agua-solo/basicity/gas CONF147_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497526
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 CONF147_orca
O	0.309576	-2.221778	-0.521271
H	1.056129	-1.736396	-0.897667
H	0.326732	-2.061111	0.430713
H	0.636710	1.352996	0.626690
H	2.556468	-0.468255	-2.505575
H	-3.393124	-2.628199	1.738459
O	2.944806	3.880969	-0.430043
H	3.730194	4.199868	0.019986
O	-0.363627	1.207822	0.947715
H	-0.432553	0.350252	1.478958
H	2.373093	4.643378	-0.540896
H	-1.007035	1.156086	0.151310
O	2.578876	-0.631316	-1.558260
H	3.418861	-1.066870	-1.386878
O	1.969368	1.478129	0.248267
H	2.258559	0.855393	-0.436885
O	-2.949256	-1.838647	1.421910
H	-2.885284	-1.911586	0.452258
O	-0.545955	-1.087796	2.092515
H	-0.332082	-1.175147	3.024999
H	-1.478443	-1.418713	1.963683
O	-2.157559	-1.697843	-1.226421
H	-1.210527	-1.960502	-1.067974
H	-2.469900	-2.187538	-1.991367
O	-1.912369	0.978279	-1.035694
H	-2.760454	1.425445	-0.978224
H	-2.095298	0.029646	-1.222562
H	2.310127	2.372396	0.021764

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	0.966753
O1	H3	0.965599
H4	O9	1.060569
H5	O13	0.961508
H6	O17	0.959487
O7	H8	0.959717
O7	H11	0.959381
O9	H12	1.025140
O9	H10	1.011136
O13	H14	0.961589
O15	H16	0.969982
O15	H28	0.983430
O17	H18	0.974493
O19	H20	0.960676
O19	H21	0.997816
O22	H23	0.995472
O22	H24	0.960469
O25	H27	0.984016
O25	H26	0.960473

Total SCF energy

	Value	Units
Total Energy	-686.92756773	Eh
Nuclear Repulsion	592.25206368	Eh
Electronic Energy	-1279.17963141	Eh
One Electron Energy	-2114.58556233	Eh
Two Electron Energy	835.40593092	Eh
Potential Energy	-1369.68087543	Eh
Kinetic Energy	682.75330770	Eh
Virial Ratio	2.00611386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71841	0.25555	0.97397
y	-0.30775	0.62090	0.31315
z	-0.81881	0.13154	-0.68727
μ [Debye]			3.13272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92756773	Eh
Dispersion correction	-0.00971318	Eh
Final Single Point Energy	-686.86438001	Eh
Nuclear Repulsion	592.25206368	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF147_orca
O	0.309149	-2.224792	-0.522623
H	1.053254	-1.736630	-0.899972
H	0.326620	-2.064194	0.429396
H	0.637453	1.357486	0.631009
H	2.558075	-0.468399	-2.507321
H	-3.390481	-2.630425	1.740989
O	2.948986	3.881183	-0.434034
H	3.728970	4.198408	0.027426
O	-0.363915	1.208942	0.946903
H	-0.434222	0.351156	1.477943
H	2.375327	4.643376	-0.541811
H	-1.005422	1.158052	0.148745
O	2.577394	-0.630668	-1.559622
H	3.417805	-1.065565	-1.385928
O	1.968957	1.479904	0.247834
H	2.255946	0.856341	-0.437827
O	-2.949760	-1.839829	1.423540
H	-2.884636	-1.914804	0.454309
O	-0.547713	-1.086045	2.094187
H	-0.333689	-1.172117	3.027190
H	-1.478395	-1.422596	1.964237
O	-2.154285	-1.696804	-1.229604
H	-1.211715	-1.970026	-1.064478
H	-2.470016	-2.186811	-1.993041
O	-1.912629	0.980189	-1.036729
H	-2.760341	1.427722	-0.977321
H	-2.095865	0.032177	-1.223990
H	2.311188	2.373736	0.020099

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	0.966637
O1	H3	0.965628
H4	O9	1.060468
H5	O13	0.961685
H6	O17	0.959193
O7	H8	0.960183
O7	H11	0.960020
O9	H12	1.025269
O9	H10	1.011308
O13	H14	0.962079
O15	H16	0.970219
O15	H28	0.983830
O17	H18	0.974305
O19	H20	0.961098
O19	H21	0.998160
O22	H23	0.995166
O22	H24	0.960536
O25	H27	0.983549
O25	H26	0.960433

Total SCF energy

	Value	Units
Total Energy	-686.92749028	Eh
Nuclear Repulsion	592.04392748	Eh
Electronic Energy	-1278.97141776	Eh
One Electron Energy	-2114.17528462	Eh
Two Electron Energy	835.20386687	Eh
Potential Energy	-1369.67593629	Eh
Kinetic Energy	682.74844601	Eh
Virial Ratio	2.00612091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71244	0.25538	0.96782
y	-0.31871	0.62332	0.30462
z	-0.79600	0.12903	-0.66696
μ [Debye]			3.08627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92749028	Eh
Dispersion correction	-0.0097046	Eh
Final Single Point Energy	-686.86439151	Eh
Nuclear Repulsion	592.04392748	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF147_orca
O	0.308194	-2.229995	-0.522857
H	1.051081	-1.741024	-0.901525
H	0.326193	-2.067943	0.428850
H	0.637269	1.357014	0.628225
H	2.558778	-0.468220	-2.508437
H	-3.386745	-2.636267	1.743587
O	2.952975	3.881470	-0.436250
H	3.727910	4.197171	0.035408
O	-0.363503	1.209377	0.945734
H	-0.434438	0.352031	1.477569
H	2.378906	4.643783	-0.543729
H	-1.007025	1.158909	0.149043
O	2.575255	-0.630012	-1.560476
H	3.415893	-1.064208	-1.384816
O	1.969166	1.482037	0.247655
H	2.256129	0.857995	-0.437745
O	-2.949521	-1.843772	1.426378
H	-2.886958	-1.916905	0.457095
O	-0.549153	-1.084928	2.095074
H	-0.334342	-1.168581	3.028317
H	-1.481231	-1.418765	1.967104
O	-2.153218	-1.698347	-1.229781
H	-1.208359	-1.965256	-1.069225
H	-2.469467	-2.186689	-1.994051
O	-1.912882	0.981645	-1.037284
H	-2.760720	1.428766	-0.977048
H	-2.095052	0.033844	-1.225523
H	2.310914	2.375845	0.018211

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	0.966625
O1	H3	0.965573
H4	O9	1.060261
H5	O13	0.961810
H6	O17	0.959080
O7	H8	0.960548
O7	H11	0.960327
O9	H12	1.025370
O9	H10	1.011396
O13	H14	0.962317
O15	H16	0.970335
O15	H28	0.984037
O17	H18	0.974049
O19	H20	0.961293
O19	H21	0.998295
O22	H23	0.994875
O22	H24	0.960521
O25	H27	0.983334
O25	H26	0.960403

Total SCF energy

	Value	Units
Total Energy	-686.92741904	Eh
Nuclear Repulsion	591.83998334	Eh
Electronic Energy	-1278.76740237	Eh
One Electron Energy	-2113.76616809	Eh
Two Electron Energy	834.99876572	Eh
Potential Energy	-1369.67279708	Eh
Kinetic Energy	682.74537804	Eh
Virial Ratio	2.00612533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.70954	0.25465	0.96419
y	-0.30685	0.62185	0.31500
z	-0.79173	0.13038	-0.66135
μ [Debye]			3.07785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92741904	Eh
Dispersion correction	-0.00969695	Eh
Final Single Point Energy	-686.86440222	Eh
Nuclear Repulsion	591.83998334	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF147_orca
O	0.307945	-2.231944	-0.522868
H	1.051229	-1.743393	-0.901303
H	0.326221	-2.070177	0.428799
H	0.636905	1.356273	0.625501
H	2.558155	-0.467542	-2.507965
H	-3.384353	-2.640007	1.744598
O	2.953668	3.881440	-0.432954
H	3.728182	4.197148	0.038298
O	-0.363464	1.209969	0.945017
H	-0.434375	0.352956	1.477163
H	2.382581	4.644544	-0.546283
H	-1.007566	1.159296	0.148930
O	2.574478	-0.629548	-1.560144
H	3.414556	-1.063996	-1.384565
O	1.969336	1.482885	0.247094
H	2.255944	0.859530	-0.438827
O	-2.949110	-1.846045	1.427481
H	-2.886971	-1.918396	0.458176
O	-0.549299	-1.083116	2.094975
H	-0.335709	-1.165771	3.028215
H	-1.480519	-1.418579	1.966099
O	-2.154549	-1.697649	-1.230112
H	-1.209859	-1.965793	-1.068107
H	-2.469784	-2.185771	-1.994752
O	-1.912955	0.982532	-1.037444
H	-2.761139	1.429134	-0.977842
H	-2.094367	0.034417	-1.225558
H	2.310878	2.376580	0.017880

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	0.966626
O1	H3	0.965491
H4	O9	1.060299
H5	O13	0.961705
H6	O17	0.959362
O7	H8	0.960011
O7	H11	0.959850
O9	H12	1.025275
O9	H10	1.011276
O13	H14	0.961927
O15	H16	0.970156
O15	H28	0.983809
O17	H18	0.973986
O19	H20	0.960932
O19	H21	0.998156
O22	H23	0.995282
O22	H24	0.960370
O25	H27	0.983473
O25	H26	0.960428

Total SCF energy

	Value	Units
Total Energy	-686.92739462	Eh
Nuclear Repulsion	591.79736768	Eh
Electronic Energy	-1278.72476230	Eh
One Electron Energy	-2113.67926616	Eh
Two Electron Energy	834.95450386	Eh
Potential Energy	-1369.67822724	Eh
Kinetic Energy	682.75083262	Eh
Virial Ratio	2.00611726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71280	0.25390	0.96670
y	-0.30955	0.62299	0.31343
z	-0.79906	0.13149	-0.66758
μ [Debye]			3.09056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92739462	Eh
Dispersion correction	-0.00969496	Eh
Final Single Point Energy	-686.86440596	Eh
Nuclear Repulsion	591.79736768	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF147_orca
O	0.307945	-2.231944	-0.522868
H	1.051229	-1.743393	-0.901303
H	0.326221	-2.070177	0.428799
H	0.636905	1.356273	0.625501
H	2.558155	-0.467542	-2.507965
H	-3.384353	-2.640007	1.744598
O	2.953668	3.881440	-0.432954
H	3.728182	4.197148	0.038298
O	-0.363464	1.209969	0.945017
H	-0.434375	0.352956	1.477163
H	2.382581	4.644544	-0.546283
H	-1.007566	1.159296	0.148930
O	2.574478	-0.629548	-1.560144
H	3.414556	-1.063996	-1.384565
O	1.969336	1.482885	0.247094
H	2.255944	0.859530	-0.438827
O	-2.949110	-1.846045	1.427481
H	-2.886971	-1.918396	0.458176
O	-0.549299	-1.083116	2.094975
H	-0.335709	-1.165771	3.028215
H	-1.480519	-1.418579	1.966099
O	-2.154549	-1.697649	-1.230112
H	-1.209859	-1.965793	-1.068107
H	-2.469784	-2.185771	-1.994752
O	-1.912955	0.982532	-1.037444
H	-2.761139	1.429134	-0.977842
H	-2.094367	0.034417	-1.225558
H	2.310878	2.376580	0.017880

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	0.966626
O1	H3	0.965491
H4	O9	1.060299
H5	O13	0.961705
H6	O17	0.959362
O7	H8	0.960011
O7	H11	0.959850
O9	H12	1.025275
O9	H10	1.011276
O13	H14	0.961927
O15	H16	0.970156
O15	H28	0.983809
O17	H18	0.973986
O19	H20	0.960932
O19	H21	0.998156
O22	H23	0.995282
O22	H24	0.960370
O25	H27	0.983473
O25	H26	0.960428

Total SCF energy

	Value	Units
Total Energy	-686.92738275	Eh
Nuclear Repulsion	591.79736768	Eh
Electronic Energy	-1278.72475043	Eh
One Electron Energy	-2113.67850249	Eh
Two Electron Energy	834.95375206	Eh
Potential Energy	-1369.67747002	Eh
Kinetic Energy	682.75008727	Eh
Virial Ratio	2.00611834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71280	0.25391	0.96671
y	-0.30955	0.62294	0.31339
z	-0.79906	0.13147	-0.66760
μ [Debye]			3.09058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92738275	Eh
Dispersion correction	-0.00969496	Eh
Final Single Point Energy	-686.86439409	Eh
Nuclear Repulsion	591.79736768	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