/9H2O/9Agua-solo/basicity/gas CONF40

Title:	/9H2O/9Agua-solo/basicity/gas CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497596
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF40_orca
O	-2.259784	-1.229785	-0.676938
H	-2.484904	-0.328185	-0.307372
H	-3.087258	-1.655149	-0.919393
H	2.187518	1.054926	0.566112
H	1.083515	-2.094496	0.084030
H	-1.241042	-1.908729	0.569943
O	-2.556149	1.151778	0.332922
H	-2.060295	1.776448	-0.209131
O	1.362578	1.706999	0.834296
H	0.745403	1.244806	1.480575
H	-2.125901	1.159917	1.196200
H	0.833886	1.911326	-0.000604
O	1.742132	-1.861539	-0.588663
H	1.230199	-1.572838	-1.357462
O	3.098460	0.193500	0.100711
H	3.919409	0.039162	0.574356
O	-0.530470	-2.028485	1.239223
H	-0.722235	-2.837620	1.720460
O	-0.351146	0.439701	2.308692
H	-0.317783	0.496616	3.267619
H	-0.396920	-0.512778	2.061591
O	-0.230820	-0.498353	-2.337811
H	-1.034270	-0.853998	-1.901333
H	-0.315356	-0.674711	-3.279137
O	-0.097315	1.995922	-1.279714
H	0.087929	2.709092	-1.897447
H	-0.092342	1.151161	-1.787313
H	2.674255	-0.683572	-0.158273

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	0.961474
O1	H2	1.000070
H4	O9	1.085195
H4	O15	1.337336
H5	O13	0.969825
H6	O17	0.983458
O7	H11	0.964587
O7	H8	0.964316
O9	H12	1.009120
O9	H10	1.006083
O13	H14	0.967717
O15	H16	0.960269
O15	H28	1.008106
O17	H18	0.960761
O19	H21	0.985074
O19	H20	0.961194
O22	H23	0.981085
O22	H24	0.961428
O25	H27	0.985547
O25	H26	0.961520

Total SCF energy

	Value	Units
Total Energy	-686.93991089	Eh
Nuclear Repulsion	633.94337424	Eh
Electronic Energy	-1320.88328513	Eh
One Electron Energy	-2196.49068383	Eh
Two Electron Energy	875.60739870	Eh
Potential Energy	-1369.62210624	Eh
Kinetic Energy	682.68219535	Eh
Virial Ratio	2.00623675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23328	0.62889	-0.60439
y	-1.07838	0.58235	-0.49604
z	-0.12784	0.25594	0.12810
μ [Debye]			2.01389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93991089	Eh
Dispersion correction	-0.01104981	Eh
Final Single Point Energy	-686.87058321	Eh
Nuclear Repulsion	633.94337424	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF40_orca
O	-2.260102	-1.231278	-0.677131
H	-2.485194	-0.329256	-0.308629
H	-3.087459	-1.656672	-0.919882
H	2.190640	1.055531	0.565611
H	1.082831	-2.095304	0.082968
H	-1.242292	-1.907105	0.572825
O	-2.555825	1.151416	0.331828
H	-2.058280	1.775157	-0.209855
O	1.363026	1.705727	0.834335
H	0.745859	1.243177	1.479820
H	-2.125924	1.160150	1.195324
H	0.834117	1.911273	0.000155
O	1.740514	-1.860474	-0.588684
H	1.228333	-1.573964	-1.358030
O	3.100063	0.193190	0.101331
H	3.920614	0.038117	0.575403
O	-0.527580	-2.028631	1.237371
H	-0.721389	-2.835295	1.722605
O	-0.352221	0.440123	2.309108
H	-0.317713	0.495931	3.268041
H	-0.399946	-0.512202	2.061679
O	-0.229351	-0.498738	-2.336615
H	-1.035236	-0.851430	-1.902278
H	-0.313747	-0.673151	-3.277913
O	-0.097889	1.996724	-1.279466
H	0.087447	2.708916	-1.898092
H	-0.097847	1.151927	-1.786428
H	2.675851	-0.682740	-0.159264

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	0.961461
O1	H2	1.000052
H4	O9	1.086238
H4	O15	1.336502
H5	O13	0.968921
H6	O17	0.983465
O7	H11	0.964633
O7	H8	0.964378
O9	H12	1.008886
O9	H10	1.005733
O13	H14	0.967631
O15	H16	0.960258
O15	H28	1.007531
O17	H18	0.961104
O19	H21	0.985100
O19	H20	0.961175
O22	H23	0.981066
O22	H24	0.961033
O25	H27	0.985237
O25	H26	0.961387

Total SCF energy

	Value	Units
Total Energy	-686.93996004	Eh
Nuclear Repulsion	633.97308406	Eh
Electronic Energy	-1320.91304409	Eh
One Electron Energy	-2196.55104758	Eh
Two Electron Energy	875.63800348	Eh
Potential Energy	-1369.62410657	Eh
Kinetic Energy	682.68414654	Eh
Virial Ratio	2.00623394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24139	0.63506	-0.60633
y	-1.07406	0.58091	-0.49314
z	-0.12619	0.25555	0.12936
μ [Debye]			2.01358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93996004	Eh
Dispersion correction	-0.01105034	Eh
Final Single Point Energy	-686.87059648	Eh
Nuclear Repulsion	633.97308406	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF40_orca
O	-2.261937	-1.233008	-0.677221
H	-2.487272	-0.331242	-0.308837
H	-3.088933	-1.658974	-0.920148
H	2.194178	1.051785	0.566793
H	1.081428	-2.095550	0.081627
H	-1.238438	-1.909312	0.570033
O	-2.554452	1.151792	0.329329
H	-2.053345	1.773682	-0.211467
O	1.364310	1.703017	0.834032
H	0.745285	1.243516	1.479066
H	-2.125875	1.161520	1.193578
H	0.835943	1.910229	0.000526
O	1.737865	-1.858890	-0.589258
H	1.225153	-1.573419	-1.358475
O	3.102980	0.192957	0.101484
H	3.923141	0.037591	0.576154
O	-0.526050	-2.027403	1.237618
H	-0.722188	-2.832188	1.725735
O	-0.355774	0.441983	2.309460
H	-0.318695	0.496196	3.268401
H	-0.399386	-0.510378	2.061745
O	-0.230287	-0.496198	-2.336353
H	-1.033636	-0.854905	-1.902457
H	-0.314006	-0.670683	-3.277248
O	-0.101771	1.998056	-1.278121
H	0.083824	2.709641	-1.897160
H	-0.099112	1.153086	-1.783765
H	2.678353	-0.681765	-0.158944

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	0.961448
O1	H2	0.999832
H4	O9	1.088210
H4	O15	1.334174
H5	O13	0.967990
H6	O17	0.983418
O7	H11	0.964728
O7	H8	0.964529
O9	H12	1.008385
O9	H10	1.005188
O13	H14	0.967503
O15	H16	0.960268
O15	H28	1.006613
O17	H18	0.961461
O19	H21	0.985016
O19	H20	0.961188
O22	H23	0.980972
O22	H24	0.960592
O25	H27	0.984712
O25	H26	0.961253

Total SCF energy

	Value	Units
Total Energy	-686.94001971	Eh
Nuclear Repulsion	633.98367131	Eh
Electronic Energy	-1320.92369102	Eh
One Electron Energy	-2196.57247769	Eh
Two Electron Energy	875.64878667	Eh
Potential Energy	-1369.62837571	Eh
Kinetic Energy	682.68835600	Eh
Virial Ratio	2.00622783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22658	0.64473	-0.58185
y	-1.08497	0.58164	-0.50334
z	-0.12335	0.25450	0.13115
μ [Debye]			1.98375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94001971	Eh
Dispersion correction	-0.01105153	Eh
Final Single Point Energy	-686.87060664	Eh
Nuclear Repulsion	633.98367131	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF40_orca
O	-2.262552	-1.234980	-0.677231
H	-2.487554	-0.332761	-0.310012
H	-3.089590	-1.660981	-0.919914
H	2.196292	1.048588	0.566030
H	1.081858	-2.094884	0.081891
H	-1.239432	-1.909169	0.571951
O	-2.554168	1.151528	0.327224
H	-2.050859	1.772154	-0.213140
O	1.366665	1.701279	0.833889
H	0.747216	1.243525	1.479567
H	-2.127338	1.161562	1.192338
H	0.837700	1.909852	0.001531
O	1.737992	-1.858587	-0.590302
H	1.224831	-1.570143	-1.358103
O	3.104977	0.192808	0.101264
H	3.924574	0.037468	0.577037
O	-0.526064	-2.027226	1.238406
H	-0.721914	-2.831620	1.726786
O	-0.356018	0.443122	2.309755
H	-0.320285	0.496785	3.268797
H	-0.401123	-0.508966	2.061493
O	-0.231120	-0.496622	-2.336273
H	-1.036305	-0.852650	-1.903817
H	-0.314767	-0.669084	-3.277878
O	-0.102628	1.997981	-1.277169
H	0.079954	2.710632	-1.896013
H	-0.098836	1.153318	-1.783606
H	2.679807	-0.681778	-0.158383

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	0.961438
O1	H2	0.999737
H4	O9	1.089052
H4	O15	1.331944
H5	O13	0.968603
H6	O17	0.983358
O7	H11	0.964731
O7	H8	0.964619
O9	H12	1.008031
O9	H10	1.005065
O13	H14	0.967498
O15	H16	0.960328
O15	H28	1.006522
O17	H18	0.961209
O19	H21	0.984957
O19	H20	0.961207
O22	H23	0.980865
O22	H24	0.960916
O25	H27	0.984860
O25	H26	0.961340

Total SCF energy

	Value	Units
Total Energy	-686.94003281	Eh
Nuclear Repulsion	633.91841136	Eh
Electronic Energy	-1320.85844417	Eh
One Electron Energy	-2196.44233281	Eh
Two Electron Energy	875.58388865	Eh
Potential Energy	-1369.62644715	Eh
Kinetic Energy	682.68641434	Eh
Virial Ratio	2.00623071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23224	0.65157	-0.58067
y	-1.07723	0.57863	-0.49860
z	-0.11974	0.25307	0.13333
μ [Debye]			1.97469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94003281	Eh
Dispersion correction	-0.0110499	Eh
Final Single Point Energy	-686.87061402	Eh
Nuclear Repulsion	633.91841136	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF40_orca
O	-2.263581	-1.237003	-0.677727
H	-2.488761	-0.334988	-0.310593
H	-3.090519	-1.663674	-0.919579
H	2.201291	1.046686	0.563122
H	1.082169	-2.093228	0.082648
H	-1.240800	-1.909360	0.573551
O	-2.554119	1.151319	0.323943
H	-2.046817	1.768664	-0.216608
O	1.370630	1.699061	0.834303
H	0.751918	1.241154	1.480392
H	-2.129909	1.161671	1.190259
H	0.840358	1.909983	0.004041
O	1.737954	-1.856799	-0.590829
H	1.223936	-1.566964	-1.357731
O	3.107936	0.192263	0.101857
H	3.925898	0.035677	0.580224
O	-0.527254	-2.026537	1.239882
H	-0.721679	-2.831267	1.727741
O	-0.356090	0.444597	2.309944
H	-0.323371	0.498900	3.269055
H	-0.403369	-0.507375	2.062095
O	-0.233094	-0.495110	-2.337004
H	-1.036683	-0.854166	-1.904112
H	-0.316132	-0.668013	-3.278926
O	-0.103150	1.998900	-1.275306
H	0.074454	2.713208	-1.893839
H	-0.102406	1.155217	-1.783863
H	2.682511	-0.681643	-0.160832

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	0.961440
O1	H2	0.999562
H4	O9	1.090472
H4	O15	1.328461
H5	O13	0.969290
H6	O17	0.983298
O7	H11	0.964658
O7	H8	0.964710
O9	H12	1.007478
O9	H10	1.004945
O13	H14	0.967656
O15	H16	0.960425
O15	H28	1.006829
O17	H18	0.960936
O19	H21	0.984843
O19	H20	0.961204
O22	H23	0.980853
O22	H24	0.961253
O25	H27	0.985105
O25	H26	0.961438

Total SCF energy

	Value	Units
Total Energy	-686.94002282	Eh
Nuclear Repulsion	633.81006151	Eh
Electronic Energy	-1320.75008432	Eh
One Electron Energy	-2196.23044989	Eh
Two Electron Energy	875.48036557	Eh
Potential Energy	-1369.62354125	Eh
Kinetic Energy	682.68351843	Eh
Virial Ratio	2.00623496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23776	0.66149	-0.57626
y	-1.08079	0.57499	-0.50580
z	-0.11846	0.25212	0.13366
μ [Debye]			1.97833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94002282	Eh
Dispersion correction	-0.01104609	Eh
Final Single Point Energy	-686.87061798	Eh
Nuclear Repulsion	633.81006151	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF40_orca
O	-2.264078	-1.238466	-0.677534
H	-2.489354	-0.335669	-0.312400
H	-3.090914	-1.665290	-0.919475
H	2.203242	1.043336	0.563727
H	1.082002	-2.091638	0.082001
H	-1.241494	-1.909625	0.574278
O	-2.553639	1.150949	0.321830
H	-2.043920	1.766205	-0.218872
O	1.372942	1.698246	0.834536
H	0.752959	1.242550	1.480902
H	-2.130867	1.161621	1.188768
H	0.843231	1.909652	0.004455
O	1.737617	-1.854863	-0.591153
H	1.223364	-1.565423	-1.358108
O	3.109156	0.191693	0.101482
H	3.926602	0.035448	0.580864
O	-0.527642	-2.026371	1.240312
H	-0.721474	-2.831094	1.728684
O	-0.355964	0.445119	2.309685
H	-0.324903	0.500565	3.268759
H	-0.402265	-0.507084	2.062812
O	-0.234156	-0.494698	-2.337055
H	-1.038200	-0.853279	-1.904526
H	-0.316659	-0.667732	-3.278854
O	-0.104789	1.999231	-1.273951
H	0.070584	2.714384	-1.892066
H	-0.103219	1.156055	-1.783229
H	2.683167	-0.682637	-0.159780

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	0.961443
O1	H2	0.999557
H4	O9	1.091624
H4	O15	1.326517
H5	O13	0.969035
H6	O17	0.983268
O7	H11	0.964589
O7	H8	0.964734
O9	H12	1.007135
O9	H10	1.004901
O13	H14	0.967704
O15	H16	0.960436
O15	H28	1.007064
O17	H18	0.961071
O19	H21	0.984774
O19	H20	0.961177
O22	H23	0.980892
O22	H24	0.961110
O25	H27	0.985044
O25	H26	0.961387

Total SCF energy

	Value	Units
Total Energy	-686.94004154	Eh
Nuclear Repulsion	633.81153005	Eh
Electronic Energy	-1320.75157159	Eh
One Electron Energy	-2196.23462264	Eh
Two Electron Energy	875.48305105	Eh
Potential Energy	-1369.62383831	Eh
Kinetic Energy	682.68379677	Eh
Virial Ratio	2.00623458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23830	0.66714	-0.57116
y	-1.08116	0.57258	-0.50858
z	-0.11613	0.25083	0.13471
μ [Debye]			1.97381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94004154	Eh
Dispersion correction	-0.011046	Eh
Final Single Point Energy	-686.87062195	Eh
Nuclear Repulsion	633.81153005	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF40_orca
O	-2.264078	-1.238466	-0.677534
H	-2.489354	-0.335669	-0.312400
H	-3.090914	-1.665290	-0.919475
H	2.203242	1.043336	0.563727
H	1.082002	-2.091638	0.082001
H	-1.241494	-1.909625	0.574278
O	-2.553639	1.150949	0.321830
H	-2.043920	1.766205	-0.218872
O	1.372942	1.698246	0.834536
H	0.752959	1.242550	1.480902
H	-2.130867	1.161621	1.188768
H	0.843231	1.909652	0.004455
O	1.737617	-1.854863	-0.591153
H	1.223364	-1.565423	-1.358108
O	3.109156	0.191693	0.101482
H	3.926602	0.035448	0.580864
O	-0.527642	-2.026371	1.240312
H	-0.721474	-2.831094	1.728684
O	-0.355964	0.445119	2.309685
H	-0.324903	0.500565	3.268759
H	-0.402265	-0.507084	2.062812
O	-0.234156	-0.494698	-2.337055
H	-1.038200	-0.853279	-1.904526
H	-0.316659	-0.667732	-3.278854
O	-0.104789	1.999231	-1.273951
H	0.070584	2.714384	-1.892066
H	-0.103219	1.156055	-1.783229
H	2.683167	-0.682637	-0.159780

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	0.961443
O1	H2	0.999557
H4	O9	1.091624
H4	O15	1.326517
H5	O13	0.969035
H6	O17	0.983268
O7	H11	0.964589
O7	H8	0.964734
O9	H12	1.007135
O9	H10	1.004901
O13	H14	0.967704
O15	H16	0.960436
O15	H28	1.007064
O17	H18	0.961071
O19	H21	0.984774
O19	H20	0.961177
O22	H23	0.980892
O22	H24	0.961110
O25	H27	0.985044
O25	H26	0.961387

Total SCF energy

	Value	Units
Total Energy	-686.94003962	Eh
Nuclear Repulsion	633.81153005	Eh
Electronic Energy	-1320.75156967	Eh
One Electron Energy	-2196.23447253	Eh
Two Electron Energy	875.48290286	Eh
Potential Energy	-1369.62371158	Eh
Kinetic Energy	682.68367196	Eh
Virial Ratio	2.00623476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23830	0.66719	-0.57112
y	-1.08116	0.57260	-0.50856
z	-0.11613	0.25082	0.13469
μ [Debye]			1.97370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94003962	Eh
Dispersion correction	-0.011046	Eh
Final Single Point Energy	-686.87062002	Eh
Nuclear Repulsion	633.81153005	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges