/9H2O/9Agua-solo/basicity/gas CONF77

Title:	/9H2O/9Agua-solo/basicity/gas CONF77_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497651
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 CONF77_orca
O	-2.041798	-0.062675	-1.601949
H	-2.528832	-0.178546	-2.422220
H	-2.701160	-0.087059	-0.856651
H	1.739588	0.754707	0.176479
H	5.070243	-1.066978	-1.664492
H	-4.396185	-0.473888	0.670809
O	-1.347576	-1.424705	1.870685
H	-0.876194	-1.710348	1.060420
O	1.227827	1.633564	0.486560
H	0.740664	1.427652	1.351880
H	-1.309067	-2.157664	2.490830
H	0.554004	1.900502	-0.225708
O	4.275078	-0.620923	-1.965396
H	4.572524	0.164470	-2.430394
O	2.272163	-0.476433	-0.188103
H	3.004446	-0.511125	-0.844652
O	-3.493000	-0.168195	0.567226
H	-2.941051	-0.668224	1.190957
O	-0.027572	0.917108	2.584922
H	-0.541398	1.497545	3.148609
H	-0.533022	0.093429	2.453414
O	-0.217388	-1.853015	-0.617607
H	-0.247890	-2.716720	-1.037470
H	-0.827282	-1.272184	-1.121614
O	-0.462129	2.155316	-1.338003
H	-0.935854	2.988101	-1.367138
H	-1.103363	1.434202	-1.498647
H	1.569126	-1.083698	-0.466432

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	0.995400
O1	H2	0.960975
H4	O9	1.063221
H5	O13	0.960102
H6	O17	0.959125
O7	H8	0.979960
O7	H11	0.960881
O9	H10	1.014153
O9	H12	1.016179
O13	H14	0.959968
O15	H16	0.984123
O15	H28	0.969793
O17	H18	0.971451
O19	H21	0.975306
O19	H20	0.958471
O22	H23	0.960834
O22	H24	0.981508
O25	H27	0.978260
O25	H26	0.958538

Total SCF energy

	Value	Units
Total Energy	-686.93122271	Eh
Nuclear Repulsion	597.07690629	Eh
Electronic Energy	-1284.00812900	Eh
One Electron Energy	-2124.09321704	Eh
Two Electron Energy	840.08508804	Eh
Potential Energy	-1369.68321623	Eh
Kinetic Energy	682.75199352	Eh
Virial Ratio	2.00612115

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72271	0.71651	-1.00620
y	-1.55271	0.52614	-1.02657
z	-0.79933	0.11656	-0.68276
μ [Debye]			4.04494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93122271	Eh
Dispersion correction	-0.00968385	Eh
Final Single Point Energy	-686.86656695	Eh
Nuclear Repulsion	597.07690629	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF77_orca
O	-2.040632	-0.065984	-1.603653
H	-2.527518	-0.180813	-2.424128
H	-2.700493	-0.082301	-0.858476
H	1.738646	0.754662	0.178498
H	5.067011	-1.066075	-1.664860
H	-4.394349	-0.477678	0.668439
O	-1.346280	-1.422860	1.871813
H	-0.879526	-1.710822	1.059824
O	1.227840	1.633752	0.489112
H	0.739329	1.428120	1.353884
H	-1.310183	-2.156320	2.491425
H	0.555897	1.901558	-0.224266
O	4.271901	-0.620186	-1.966558
H	4.569496	0.165897	-2.430396
O	2.269827	-0.476668	-0.188450
H	3.002502	-0.510360	-0.844596
O	-3.491740	-0.169973	0.565216
H	-2.939234	-0.668238	1.190250
O	-0.024208	0.916349	2.588009
H	-0.538300	1.497083	3.152375
H	-0.531163	0.093846	2.454320
O	-0.219214	-1.853870	-0.615431
H	-0.250241	-2.717176	-1.035900
H	-0.824572	-1.270486	-1.122130
O	-0.460512	2.154190	-1.338152
H	-0.934528	2.987938	-1.371081
H	-1.100843	1.432449	-1.499829
H	1.565999	-1.081823	-0.468953

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	0.995476
O1	H2	0.960949
H4	O9	1.063110
H5	O13	0.960228
H6	O17	0.959187
O7	H8	0.979851
O7	H11	0.960825
O9	H10	1.014277
O9	H12	1.015941
O13	H14	0.960018
O15	H16	0.984111
O15	H28	0.969674
O17	H18	0.971699
O19	H21	0.975391
O19	H20	0.959193
O22	H23	0.960757
O22	H24	0.981600
O25	H27	0.978301
O25	H26	0.959641

Total SCF energy

	Value	Units
Total Energy	-686.93125005	Eh
Nuclear Repulsion	597.12951893	Eh
Electronic Energy	-1284.06076898	Eh
One Electron Energy	-2124.19936836	Eh
Two Electron Energy	840.13859939	Eh
Potential Energy	-1369.67898323	Eh
Kinetic Energy	682.74773318	Eh
Virial Ratio	2.00612747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72624	0.71744	-1.00880
y	-1.53910	0.52362	-1.01547
z	-0.80852	0.11901	-0.68952
μ [Debye]			4.03842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93125005	Eh
Dispersion correction	-0.00968567	Eh
Final Single Point Energy	-686.86656223	Eh
Nuclear Repulsion	597.12951893	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF77_orca
O	-2.039074	-0.066783	-1.606913
H	-2.523968	-0.183195	-2.428303
H	-2.699237	-0.088991	-0.862185
H	1.737014	0.755183	0.180470
H	5.061854	-1.064591	-1.665901
H	-4.391608	-0.481024	0.664870
O	-1.345943	-1.420050	1.871890
H	-0.879346	-1.708103	1.059804
O	1.227732	1.634207	0.493261
H	0.740330	1.428128	1.358949
H	-1.311216	-2.153756	2.491242
H	0.555964	1.902566	-0.219483
O	4.267013	-0.618590	-1.968430
H	4.565035	0.168334	-2.430640
O	2.266598	-0.476380	-0.189119
H	2.998032	-0.509557	-0.846616
O	-3.489924	-0.170246	0.562212
H	-2.936636	-0.666585	1.188445
O	-0.019787	0.915265	2.592513
H	-0.534331	1.495626	3.157734
H	-0.527438	0.093325	2.456763
O	-0.221438	-1.853124	-0.614457
H	-0.252353	-2.717822	-1.031975
H	-0.828868	-1.272107	-1.121529
O	-0.457532	2.153601	-1.338485
H	-0.930907	2.988349	-1.377353
H	-1.097227	1.431882	-1.502130
H	1.562191	-1.081361	-0.468340

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	0.995454
O1	H2	0.960914
H4	O9	1.062963
H5	O13	0.960319
H6	O17	0.959247
O7	H8	0.979883
O7	H11	0.960795
O9	H10	1.014616
O9	H12	1.015526
O13	H14	0.960054
O15	H16	0.984073
O15	H28	0.969616
O17	H18	0.971930
O19	H21	0.975563
O19	H20	0.959713
O22	H23	0.960718
O22	H24	0.981669
O25	H27	0.978196
O25	H26	0.960416

Total SCF energy

	Value	Units
Total Energy	-686.93130663	Eh
Nuclear Repulsion	597.21753090	Eh
Electronic Energy	-1284.14883753	Eh
One Electron Energy	-2124.37535416	Eh
Two Electron Energy	840.22651663	Eh
Potential Energy	-1369.67727048	Eh
Kinetic Energy	682.74596385	Eh
Virial Ratio	2.00613016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72794	0.71732	-1.01062
y	-1.54721	0.52588	-1.02132
z	-0.80999	0.12189	-0.68810
μ [Debye]			4.04931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93130663	Eh
Dispersion correction	-0.00968801	Eh
Final Single Point Energy	-686.86657323	Eh
Nuclear Repulsion	597.2175309	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF77_orca
O	-2.036644	-0.069266	-1.610936
H	-2.520239	-0.186451	-2.432966
H	-2.697538	-0.090516	-0.866767
H	1.735499	0.755732	0.183615
H	5.055410	-1.062541	-1.668109
H	-4.388749	-0.486086	0.659879
O	-1.346286	-1.416567	1.871931
H	-0.876340	-1.703407	1.061098
O	1.227451	1.634724	0.498033
H	0.741535	1.428014	1.365003
H	-1.312528	-2.150400	2.491216
H	0.555684	1.903062	-0.214104
O	4.260884	-0.616188	-1.970790
H	4.559289	0.171541	-2.431348
O	2.262665	-0.476064	-0.189629
H	2.992223	-0.508908	-0.849228
O	-3.488336	-0.171538	0.557497
H	-2.933827	-0.664102	1.185722
O	-0.014960	0.913994	2.598130
H	-0.528967	1.493633	3.164150
H	-0.523582	0.092784	2.460745
O	-0.224370	-1.853415	-0.612905
H	-0.254651	-2.719383	-1.027893
H	-0.832290	-1.274036	-1.121682
O	-0.454056	2.152263	-1.339398
H	-0.925668	2.987192	-1.384498
H	-1.094100	1.431304	-1.503734
H	1.557442	-1.081189	-0.466758

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	0.995500
O1	H2	0.960900
H4	O9	1.062826
H5	O13	0.960270
H6	O17	0.959253
O7	H8	0.980090
O7	H11	0.960814
O9	H10	1.015126
O9	H12	1.015094
O13	H14	0.960040
O15	H16	0.984075
O15	H28	0.969699
O17	H18	0.971991
O19	H21	0.975683
O19	H20	0.959460
O22	H23	0.960746
O22	H24	0.981886
O25	H27	0.977980
O25	H26	0.959978

Total SCF energy

	Value	Units
Total Energy	-686.93135726	Eh
Nuclear Repulsion	597.32105703	Eh
Electronic Energy	-1284.25241429	Eh
One Electron Energy	-2124.57923001	Eh
Two Electron Energy	840.32681572	Eh
Potential Energy	-1369.67874631	Eh
Kinetic Energy	682.74738905	Eh
Virial Ratio	2.00612814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72458	0.71632	-1.00826
y	-1.54733	0.52695	-1.02038
z	-0.80862	0.12428	-0.68434
μ [Debye]			4.03986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93135726	Eh
Dispersion correction	-0.00969077	Eh
Final Single Point Energy	-686.86658244	Eh
Nuclear Repulsion	597.32105703	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF77_orca
O	-2.031026	-0.074805	-1.619398
H	-2.511513	-0.193770	-2.443020
H	-2.694063	-0.096323	-0.877095
H	1.732252	0.756121	0.191496
H	5.040495	-1.057409	-1.675167
H	-4.382679	-0.494877	0.648470
O	-1.343634	-1.407074	1.874193
H	-0.879083	-1.697983	1.060986
O	1.227008	1.635580	0.508388
H	0.741978	1.427836	1.376804
H	-1.316443	-2.142461	2.492119
H	0.557345	1.904616	-0.204242
O	4.245997	-0.610288	-1.976276
H	4.544223	0.179017	-2.434147
O	2.253938	-0.476166	-0.188920
H	2.981334	-0.507409	-0.851106
O	-3.484631	-0.173359	0.547130
H	-2.927583	-0.661384	1.176621
O	-0.003529	0.911489	2.611639
H	-0.514341	1.490435	3.179919
H	-0.516213	0.093247	2.471093
O	-0.228919	-1.854251	-0.608730
H	-0.259075	-2.722597	-1.018938
H	-0.836081	-1.276535	-1.121589
O	-0.446515	2.149345	-1.340645
H	-0.915514	2.983468	-1.397826
H	-1.085603	1.429207	-1.509596
H	1.546871	-1.079518	-0.465932

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	0.995537
O1	H2	0.960923
H4	O9	1.062610
H5	O13	0.960110
H6	O17	0.959236
O7	H8	0.980684
O7	H11	0.960919
O9	H10	1.016149
O9	H12	1.014234
O13	H14	0.959993
O15	H16	0.984160
O15	H28	0.969904
O17	H18	0.971972
O19	H20	0.958671
O19	H21	0.975765
O22	H23	0.960835
O22	H24	0.982561
O25	H27	0.977536
O25	H26	0.958640

Total SCF energy

	Value	Units
Total Energy	-686.93144890	Eh
Nuclear Repulsion	597.55987794	Eh
Electronic Energy	-1284.49132684	Eh
One Electron Energy	-2125.05102988	Eh
Two Electron Energy	840.55970305	Eh
Potential Energy	-1369.68368513	Eh
Kinetic Energy	682.75223623	Eh
Virial Ratio	2.00612113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73057	0.71549	-1.01508
y	-1.55387	0.52979	-1.02407
z	-0.82268	0.13172	-0.69095
μ [Debye]			4.06413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9314489	Eh
Dispersion correction	-0.00969615	Eh
Final Single Point Energy	-686.86658931	Eh
Nuclear Repulsion	597.55987794	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF77_orca
O	-2.029517	-0.076634	-1.621224
H	-2.509716	-0.195555	-2.445021
H	-2.693451	-0.095762	-0.879653
H	1.731606	0.755382	0.192582
H	5.037490	-1.055969	-1.679140
H	-4.382966	-0.496262	0.645572
O	-1.344686	-1.405751	1.873935
H	-0.876232	-1.695500	1.062667
O	1.227200	1.635223	0.510166
H	0.742634	1.427281	1.378720
H	-1.318106	-2.141208	2.491742
H	0.557527	1.904504	-0.202220
O	4.242180	-0.608697	-1.978061
H	4.539192	0.181306	-2.435542
O	2.253174	-0.476864	-0.186827
H	2.979493	-0.507370	-0.850212
O	-3.485233	-0.174327	0.543458
H	-2.928016	-0.657730	1.176473
O	-0.001727	0.910565	2.614028
H	-0.510180	1.490143	3.184346
H	-0.516610	0.093860	2.472415
O	-0.229016	-1.855137	-0.607600
H	-0.258809	-2.723484	-1.017718
H	-0.834028	-1.276739	-1.122287
O	-0.445275	2.148061	-1.339833
H	-0.913861	2.982714	-1.400157
H	-1.083726	1.427801	-1.510531
H	1.545660	-1.079715	-0.463853

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	0.995541
O1	H2	0.960924
H4	O9	1.062735
H5	O13	0.960169
H6	O17	0.959163
O7	H8	0.980591
O7	H11	0.960879
O9	H10	1.016086
O9	H12	1.014134
O13	H14	0.960005
O15	H16	0.984149
O15	H28	0.969922
O17	H18	0.972048
O19	H20	0.959009
O19	H21	0.975790
O22	H23	0.960787
O22	H24	0.982592
O25	H27	0.977513
O25	H26	0.959092

Total SCF energy

	Value	Units
Total Energy	-686.93145707	Eh
Nuclear Repulsion	597.58994870	Eh
Electronic Energy	-1284.52140578	Eh
One Electron Energy	-2125.11239384	Eh
Two Electron Energy	840.59098806	Eh
Potential Energy	-1369.68229745	Eh
Kinetic Energy	682.75084038	Eh
Virial Ratio	2.00612320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72648	0.71444	-1.01204
y	-1.54350	0.52778	-1.01572
z	-0.82438	0.13224	-0.69215
μ [Debye]			4.04695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93145707	Eh
Dispersion correction	-0.00969678	Eh
Final Single Point Energy	-686.86659345	Eh
Nuclear Repulsion	597.5899487	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF77_orca
O	-2.029517	-0.076634	-1.621224
H	-2.509716	-0.195555	-2.445021
H	-2.693451	-0.095762	-0.879653
H	1.731606	0.755382	0.192582
H	5.037490	-1.055969	-1.679140
H	-4.382966	-0.496262	0.645572
O	-1.344686	-1.405751	1.873935
H	-0.876232	-1.695500	1.062667
O	1.227200	1.635223	0.510166
H	0.742634	1.427281	1.378720
H	-1.318106	-2.141208	2.491742
H	0.557527	1.904504	-0.202220
O	4.242180	-0.608697	-1.978061
H	4.539192	0.181306	-2.435542
O	2.253174	-0.476864	-0.186827
H	2.979493	-0.507370	-0.850212
O	-3.485233	-0.174327	0.543458
H	-2.928016	-0.657730	1.176473
O	-0.001727	0.910565	2.614028
H	-0.510180	1.490143	3.184346
H	-0.516610	0.093860	2.472415
O	-0.229016	-1.855137	-0.607600
H	-0.258809	-2.723484	-1.017718
H	-0.834028	-1.276739	-1.122287
O	-0.445275	2.148061	-1.339833
H	-0.913861	2.982714	-1.400157
H	-1.083726	1.427801	-1.510531
H	1.545660	-1.079715	-0.463853

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	0.995541
O1	H2	0.960924
H4	O9	1.062735
H5	O13	0.960169
H6	O17	0.959163
O7	H8	0.980591
O7	H11	0.960879
O9	H10	1.016086
O9	H12	1.014134
O13	H14	0.960005
O15	H16	0.984149
O15	H28	0.969922
O17	H18	0.972048
O19	H20	0.959009
O19	H21	0.975790
O22	H23	0.960787
O22	H24	0.982592
O25	H27	0.977513
O25	H26	0.959092

Total SCF energy

	Value	Units
Total Energy	-686.93145394	Eh
Nuclear Repulsion	597.58994870	Eh
Electronic Energy	-1284.52140264	Eh
One Electron Energy	-2125.11221004	Eh
Two Electron Energy	840.59080740	Eh
Potential Energy	-1369.68208916	Eh
Kinetic Energy	682.75063521	Eh
Virial Ratio	2.00612349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72648	0.71444	-1.01204
y	-1.54350	0.52771	-1.01579
z	-0.82438	0.13225	-0.69214
μ [Debye]			4.04705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93145394	Eh
Dispersion correction	-0.00969678	Eh
Final Single Point Energy	-686.86659031	Eh
Nuclear Repulsion	597.5899487	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