/9H2O/9Agua-solo/basicity/gas CONF69

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.302476	-1.066441	-0.295019
H	-1.964128	-1.659162	-0.713064
H	-0.838934	-0.595845	-1.016123
H	1.097197	1.290661	1.545868
H	0.126793	0.328953	-3.033561
H	-0.070291	-1.823918	0.752117
O	2.702846	-0.006099	-1.306121
H	2.708748	0.022656	-0.334616
O	0.343607	1.961929	1.502680
H	-0.550605	1.454381	1.658891
H	3.273429	-0.731493	-1.569754
H	0.306336	2.381121	0.556297
O	0.249266	0.413749	-2.084194
H	1.194966	0.174078	-1.885686
O	2.130412	0.094186	1.456559
H	2.806345	0.074948	2.140722
O	0.663006	-2.017642	1.372251
H	0.265379	-2.376924	2.168438
O	-1.733157	0.601988	1.725999
H	-1.746081	-0.013081	0.952825
H	-2.587638	1.034975	1.789638
O	-3.091403	-2.668302	-1.527469
H	-4.031201	-2.487490	-1.597470
H	-2.995710	-3.621264	-1.588318
O	0.115281	2.807882	-0.834205
H	0.686188	3.491124	-1.193937
H	0.141021	2.032742	-1.437819
H	1.607969	-0.764147	1.512112

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	0.977918
O1	H2	0.981765
H4	O9	1.010131
H5	O13	0.960983
H6	O17	0.979704
O7	H8	0.971948
O7	H11	0.959825
O9	H12	1.035737
O9	H10	1.040011
O13	H14	0.995588
O15	H16	0.961943
O15	H28	1.006364
O17	H18	0.959742
O19	H20	0.988066
O19	H21	0.960034
O22	H24	0.959686
O22	H23	0.959590
O25	H27	0.982779
O25	H26	0.960292

Total SCF energy

	Value	Units
Total Energy	-686.93462466	Eh
Nuclear Repulsion	613.11819824	Eh
Electronic Energy	-1300.05282291	Eh
One Electron Energy	-2155.77414779	Eh
Two Electron Energy	855.72132488	Eh
Potential Energy	-1369.66300784	Eh
Kinetic Energy	682.72838318	Eh
Virial Ratio	2.00616093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60683	-0.01692	-0.62374
y	-1.69055	0.69242	-0.99813
z	-1.08826	0.44446	-0.64380
μ [Debye]			3.40999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93462466	Eh
Dispersion correction	-0.01029128	Eh
Final Single Point Energy	-686.86782607	Eh
Nuclear Repulsion	613.11819824	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.303807	-1.065972	-0.294729
H	-1.969306	-1.654467	-0.712893
H	-0.837822	-0.597557	-1.015572
H	1.099261	1.292725	1.540462
H	0.127350	0.328778	-3.033188
H	-0.071393	-1.823930	0.752648
O	2.704266	-0.004855	-1.306889
H	2.708258	0.019554	-0.335115
O	0.344109	1.962401	1.502222
H	-0.548174	1.452699	1.662179
H	3.271465	-0.731628	-1.571789
H	0.301285	2.385104	0.557616
O	0.250254	0.413875	-2.083862
H	1.196578	0.175345	-1.885827
O	2.129826	0.093467	1.457911
H	2.804785	0.073879	2.142921
O	0.662459	-2.018456	1.371958
H	0.265190	-2.377366	2.168534
O	-1.733351	0.603645	1.726587
H	-1.748026	-0.015115	0.956267
H	-2.587754	1.037314	1.789972
O	-3.090173	-2.669851	-1.527410
H	-4.030065	-2.490618	-1.598408
H	-2.992291	-3.622376	-1.588875
O	0.116349	2.808355	-0.834690
H	0.687650	3.491430	-1.194211
H	0.141273	2.033441	-1.438698
H	1.608964	-0.766261	1.509920

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	0.977839
O1	H2	0.981874
H4	O9	1.010041
H5	O13	0.961024
H6	O17	0.979757
O7	H8	0.972089
O7	H11	0.959211
O9	H12	1.035757
O9	H10	1.039977
O13	H14	0.995813
O15	H16	0.961869
O15	H28	1.006546
O17	H18	0.959777
O19	H20	0.988166
O19	H21	0.960256
O22	H24	0.959512
O22	H23	0.959459
O25	H27	0.982822
O25	H26	0.960329

Total SCF energy

	Value	Units
Total Energy	-686.93460416	Eh
Nuclear Repulsion	613.02946202	Eh
Electronic Energy	-1299.96406617	Eh
One Electron Energy	-2155.59917372	Eh
Two Electron Energy	855.63510755	Eh
Potential Energy	-1369.66158560	Eh
Kinetic Energy	682.72698145	Eh
Virial Ratio	2.00616297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61340	-0.01544	-0.62884
y	-1.69405	0.69285	-1.00121
z	-1.08985	0.44505	-0.64479
μ [Debye]			3.42305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93460416	Eh
Dispersion correction	-0.01028756	Eh
Final Single Point Energy	-686.86783547	Eh
Nuclear Repulsion	613.02946202	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.304727	-1.065677	-0.294106
H	-1.968190	-1.656319	-0.712480
H	-0.839198	-0.596610	-1.014797
H	1.097888	1.291315	1.543600
H	0.127678	0.328584	-3.033041
H	-0.071828	-1.824634	0.752404
O	2.704497	-0.004899	-1.307441
H	2.709570	0.020347	-0.335716
O	0.344386	1.962585	1.501676
H	-0.549282	1.454983	1.660182
H	3.270903	-0.732281	-1.572305
H	0.305209	2.382901	0.555917
O	0.250466	0.414123	-2.083741
H	1.196823	0.175657	-1.885498
O	2.129395	0.092952	1.457247
H	2.804318	0.073456	2.142298
O	0.662377	-2.018978	1.371346
H	0.265510	-2.378399	2.167907
O	-1.733111	0.604128	1.727642
H	-1.748295	-0.012749	0.955899
H	-2.587565	1.037508	1.792409
O	-3.089925	-2.670179	-1.527399
H	-4.029957	-2.492008	-1.598915
H	-2.990710	-3.622540	-1.589237
O	0.116211	2.809078	-0.834755
H	0.687234	3.492305	-1.194419
H	0.140945	2.034327	-1.439005
H	1.606530	-0.765415	1.511375

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	0.977822
O1	H2	0.981875
H4	O9	1.010013
H5	O13	0.961023
H6	O17	0.979753
O7	H8	0.972066
O7	H11	0.959194
O9	H12	1.035693
O9	H10	1.039917
O13	H14	0.995870
O15	H16	0.961871
O15	H28	1.006534
O17	H18	0.959790
O19	H20	0.988107
O19	H21	0.960263
O22	H24	0.959510
O22	H23	0.959437
O25	H27	0.982837
O25	H26	0.960325

Total SCF energy

	Value	Units
Total Energy	-686.93460045	Eh
Nuclear Repulsion	613.00509508	Eh
Electronic Energy	-1299.93969553	Eh
One Electron Energy	-2155.55082533	Eh
Two Electron Energy	855.61112980	Eh
Potential Energy	-1369.66273910	Eh
Kinetic Energy	682.72813865	Eh
Virial Ratio	2.00616125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61247	-0.01565	-0.62812
y	-1.69540	0.69292	-1.00248
z	-1.08822	0.44486	-0.64337
μ [Debye]			3.42288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93460045	Eh
Dispersion correction	-0.01028663	Eh
Final Single Point Energy	-686.86784052	Eh
Nuclear Repulsion	613.00509508	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.306046	-1.065093	-0.293324
H	-1.968051	-1.657146	-0.712010
H	-0.840864	-0.595474	-1.013795
H	1.097810	1.291170	1.542639
H	0.128226	0.328410	-3.032702
H	-0.073337	-1.824813	0.752728
O	2.704916	-0.004530	-1.307964
H	2.710428	0.020831	-0.336314
O	0.344716	1.962934	1.501056
H	-0.549124	1.455925	1.659933
H	3.270212	-0.733027	-1.573069
H	0.305393	2.383533	0.555363
O	0.250670	0.414419	-2.083422
H	1.196941	0.175910	-1.884756
O	2.128516	0.092075	1.457244
H	2.803166	0.072505	2.142574
O	0.661407	-2.019646	1.370827
H	0.265215	-2.379328	2.167599
O	-1.733084	0.605123	1.728963
H	-1.748886	-0.010846	0.956647
H	-2.587276	1.038743	1.794501
O	-3.089235	-2.671066	-1.527459
H	-4.029608	-2.494811	-1.599766
H	-2.987824	-3.623208	-1.589805
O	0.116408	2.809905	-0.835151
H	0.687529	3.493188	-1.194536
H	0.142172	2.034910	-1.438967
H	1.606759	-0.767044	1.509992

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	0.977760
O1	H2	0.981873
H4	O9	1.010023
H5	O13	0.961001
H6	O17	0.979722
O7	H8	0.971997
O7	H11	0.959452
O9	H12	1.035753
O9	H10	1.039832
O13	H14	0.995883
O15	H16	0.961880
O15	H28	1.006528
O17	H18	0.959784
O19	H20	0.987998
O19	H21	0.960190
O22	H24	0.959555
O22	H23	0.959477
O25	H27	0.982789
O25	H26	0.960319

Total SCF energy

	Value	Units
Total Energy	-686.93457867	Eh
Nuclear Repulsion	612.96312559	Eh
Electronic Energy	-1299.89770426	Eh
One Electron Energy	-2155.46700255	Eh
Two Electron Energy	855.56929829	Eh
Potential Energy	-1369.66218322	Eh
Kinetic Energy	682.72760455	Eh
Virial Ratio	2.00616201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60912	-0.01589	-0.62501
y	-1.69795	0.69328	-1.00468
z	-1.08902	0.44481	-0.64421
μ [Debye]			3.42438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93457867	Eh
Dispersion correction	-0.01028516	Eh
Final Single Point Energy	-686.86783204	Eh
Nuclear Repulsion	612.96312559	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.307010	-1.064912	-0.292510
H	-1.969654	-1.656039	-0.711529
H	-0.841549	-0.595364	-1.012763
H	1.098238	1.291135	1.541873
H	0.128140	0.328954	-3.032142
H	-0.073823	-1.825601	0.752130
O	2.705161	-0.004349	-1.308508
H	2.710692	0.020316	-0.336904
O	0.345462	1.963311	1.500512
H	-0.548461	1.456763	1.659961
H	3.270749	-0.732577	-1.574214
H	0.305936	2.384093	0.554854
O	0.250813	0.414861	-2.082893
H	1.197187	0.176458	-1.884616
O	2.127788	0.091002	1.456789
H	2.802272	0.071360	2.142291
O	0.660663	-2.020628	1.370478
H	0.264118	-2.380454	2.166993
O	-1.733031	0.606617	1.730078
H	-1.749175	-0.010748	0.958982
H	-2.587159	1.040317	1.795241
O	-3.087665	-2.672503	-1.528597
H	-4.028214	-2.496838	-1.600367
H	-2.985815	-3.624710	-1.589309
O	0.116936	2.810756	-0.835400
H	0.688284	3.493684	-1.195093
H	0.141726	2.035751	-1.439219
H	1.604529	-0.767103	1.510928

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	0.977698
O1	H2	0.981889
H4	O9	1.010051
H5	O13	0.960990
H6	O17	0.979724
O7	H8	0.971933
O7	H11	0.959586
O9	H12	1.035803
O9	H10	1.039766
O13	H14	0.995878
O15	H16	0.961887
O15	H28	1.006516
O17	H18	0.959770
O19	H20	0.987922
O19	H21	0.960144
O22	H24	0.959561
O22	H23	0.959501
O25	H27	0.982774
O25	H26	0.960317

Total SCF energy

	Value	Units
Total Energy	-686.93457924	Eh
Nuclear Repulsion	612.91988805	Eh
Electronic Energy	-1299.85446728	Eh
One Electron Energy	-2155.38115180	Eh
Two Electron Energy	855.52668451	Eh
Potential Energy	-1369.66215105	Eh
Kinetic Energy	682.72757181	Eh
Virial Ratio	2.00616206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61132	-0.01560	-0.62692
y	-1.69804	0.69382	-1.00422
z	-1.08689	0.44494	-0.64195
μ [Debye]			3.42302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93457924	Eh
Dispersion correction	-0.01028358	Eh
Final Single Point Energy	-686.86784444	Eh
Nuclear Repulsion	612.91988805	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.307707	-1.064246	-0.291965
H	-1.970064	-1.656006	-0.710542
H	-0.841575	-0.596135	-1.012679
H	1.098205	1.290936	1.542460
H	0.127747	0.329570	-3.031732
H	-0.074814	-1.825519	0.752290
O	2.705288	-0.004542	-1.308962
H	2.710422	0.019906	-0.337345
O	0.345897	1.963619	1.500347
H	-0.548199	1.457596	1.660162
H	3.271204	-0.732326	-1.574495
H	0.306867	2.383916	0.554412
O	0.250735	0.415311	-2.082496
H	1.197070	0.176393	-1.884640
O	2.127268	0.090699	1.456557
H	2.801772	0.070589	2.142010
O	0.659906	-2.021127	1.370206
H	0.263560	-2.380697	2.166951
O	-1.733087	0.607619	1.730644
H	-1.749953	-0.009317	0.959291
H	-2.587211	1.041311	1.796775
O	-3.086504	-2.674292	-1.527222
H	-4.026669	-2.497676	-1.601347
H	-2.985161	-3.626303	-1.591089
O	0.117406	2.811120	-0.835516
H	0.688275	3.494475	-1.195186
H	0.142113	2.036388	-1.439731
H	1.604346	-0.767718	1.509872

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	0.977668
O1	H2	0.981888
H4	O9	1.010071
H5	O13	0.961003
H6	O17	0.979743
O7	H8	0.971938
O7	H11	0.959395
O9	H12	1.035841
O9	H10	1.039715
O13	H14	0.995881
O15	H16	0.961876
O15	H28	1.006563
O17	H18	0.959783
O19	H20	0.987866
O19	H21	0.960203
O22	H24	0.959518
O22	H23	0.959478
O25	H27	0.982800
O25	H26	0.960327

Total SCF energy

	Value	Units
Total Energy	-686.93456868	Eh
Nuclear Repulsion	612.90350441	Eh
Electronic Energy	-1299.83807310	Eh
One Electron Energy	-2155.35040896	Eh
Two Electron Energy	855.51233587	Eh
Potential Energy	-1369.66228843	Eh
Kinetic Energy	682.72771974	Eh
Virial Ratio	2.00616183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61154	-0.01530	-0.62683
y	-1.69806	0.69397	-1.00408
z	-1.09113	0.44493	-0.64620
μ [Debye]			3.42783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93456868	Eh
Dispersion correction	-0.01028251	Eh
Final Single Point Energy	-686.86783829	Eh
Nuclear Repulsion	612.90350441	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.308374	-1.063945	-0.291781
H	-1.969540	-1.656735	-0.710783
H	-0.842822	-0.594903	-1.012239
H	1.098329	1.290824	1.541900
H	0.127611	0.329833	-3.031560
H	-0.075952	-1.825340	0.752494
O	2.705454	-0.004773	-1.309286
H	2.710588	0.019797	-0.337650
O	0.346217	1.963778	1.500232
H	-0.547864	1.457957	1.660474
H	3.270843	-0.732836	-1.574621
H	0.306840	2.384454	0.554436
O	0.250570	0.415654	-2.082321
H	1.196865	0.176555	-1.884505
O	2.126911	0.090315	1.456244
H	2.801202	0.069995	2.141889
O	0.659095	-2.021364	1.369924
H	0.263137	-2.381201	2.166754
O	-1.733181	0.608229	1.731121
H	-1.750622	-0.008393	0.959572
H	-2.587157	1.042251	1.797722
O	-3.085256	-2.674952	-1.529486
H	-4.025832	-2.499319	-1.600167
H	-2.983646	-3.627129	-1.590180
O	0.117796	2.811522	-0.835549
H	0.688777	3.494898	-1.195017
H	0.142956	2.036646	-1.439606
H	1.604192	-0.768282	1.509013

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	0.977650
O1	H2	0.981888
H4	O9	1.010087
H5	O13	0.961009
H6	O17	0.979765
O7	H8	0.971960
O7	H11	0.959241
O9	H12	1.035881
O9	H10	1.039670
O13	H14	0.995878
O15	H16	0.961868
O15	H28	1.006583
O17	H18	0.959793
O19	H20	0.987833
O19	H21	0.960253
O22	H24	0.959505
O22	H23	0.959440
O25	H27	0.982828
O25	H26	0.960333

Total SCF energy

	Value	Units
Total Energy	-686.93456956	Eh
Nuclear Repulsion	612.88160783	Eh
Electronic Energy	-1299.81617739	Eh
One Electron Energy	-2155.30541749	Eh
Two Electron Energy	855.48924011	Eh
Potential Energy	-1369.66222685	Eh
Kinetic Energy	682.72765729	Eh
Virial Ratio	2.00616192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61161	-0.01509	-0.62670
y	-1.69884	0.69442	-1.00442
z	-1.08471	0.44496	-0.63975
μ [Debye]			3.42048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93456956	Eh
Dispersion correction	-0.01028191	Eh
Final Single Point Energy	-686.86784341	Eh
Nuclear Repulsion	612.88160783	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.308878	-1.063583	-0.291109
H	-1.969777	-1.656410	-0.710423
H	-0.844184	-0.593271	-1.011268
H	1.098739	1.290701	1.540294
H	0.127486	0.329862	-3.031473
H	-0.076518	-1.825499	0.752226
O	2.705481	-0.004757	-1.309572
H	2.711152	0.019221	-0.337940
O	0.346882	1.964054	1.499926
H	-0.547301	1.458688	1.660507
H	3.269979	-0.733400	-1.575670
H	0.306770	2.385630	0.554532
O	0.250300	0.416072	-2.082263
H	1.196628	0.177284	-1.884323
O	2.126553	0.089390	1.455744
H	2.800579	0.069245	2.141666
O	0.658437	-2.021764	1.369710
H	0.262372	-2.382088	2.166258
O	-1.733116	0.609342	1.732096
H	-1.750782	-0.008359	0.961470
H	-2.586936	1.043686	1.798102
O	-3.084841	-2.675917	-1.528018
H	-4.025548	-2.502535	-1.602661
H	-2.980372	-3.627716	-1.590835
O	0.118303	2.812251	-0.835526
H	0.690045	3.494874	-1.195192
H	0.142980	2.036910	-1.439029
H	1.602697	-0.768381	1.509776

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	0.977631
O1	H2	0.981863
H4	O9	1.010110
H5	O13	0.960997
H6	O17	0.979778
O7	H8	0.971944
O7	H11	0.959368
O9	H12	1.035908
O9	H10	1.039589
O13	H14	0.995860
O15	H16	0.961876
O15	H28	1.006536
O17	H18	0.959786
O19	H20	0.987791
O19	H21	0.960219
O22	H24	0.959573
O22	H23	0.959460
O25	H27	0.982842
O25	H26	0.960324

Total SCF energy

	Value	Units
Total Energy	-686.93456286	Eh
Nuclear Repulsion	612.86106763	Eh
Electronic Energy	-1299.79563048	Eh
One Electron Energy	-2155.26444658	Eh
Two Electron Energy	855.46881609	Eh
Potential Energy	-1369.66199310	Eh
Kinetic Energy	682.72743024	Eh
Virial Ratio	2.00616224

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61133	-0.01502	-0.62636
y	-1.70046	0.69501	-1.00544
z	-1.08959	0.44494	-0.64465
μ [Debye]			3.42795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93456286	Eh
Dispersion correction	-0.0102813	Eh
Final Single Point Energy	-686.8678405	Eh
Nuclear Repulsion	612.86106763	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.311053	-1.062196	-0.289969
H	-1.971517	-1.655102	-0.709826
H	-0.844652	-0.593222	-1.009830
H	1.098869	1.289785	1.539955
H	0.126934	0.330845	-3.030645
H	-0.078914	-1.824699	0.752496
O	2.705605	-0.004513	-1.310212
H	2.711300	0.017328	-0.338558
O	0.348288	1.964585	1.499252
H	-0.546629	1.460972	1.660144
H	3.268880	-0.733753	-1.577843
H	0.308985	2.385837	0.553622
O	0.249988	0.417498	-2.081508
H	1.196081	0.177785	-1.883702
O	2.125700	0.087944	1.455220
H	2.799164	0.067391	2.141689
O	0.656590	-2.022469	1.368901
H	0.261166	-2.383561	2.165416
O	-1.733101	0.611998	1.733658
H	-1.752338	-0.006715	0.964049
H	-2.586665	1.046616	1.800521
O	-3.082765	-2.678306	-1.528366
H	-4.024094	-2.508989	-1.605067
H	-2.973988	-3.629676	-1.590989
O	0.119326	2.813752	-0.835552
H	0.691748	3.495676	-1.195455
H	0.142623	2.038426	-1.439140
H	1.601592	-0.769721	1.508726

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	0.977582
O1	H2	0.981850
H4	O9	1.010140
H5	O13	0.960995
H6	O17	0.979813
O7	H8	0.971916
O7	H11	0.959529
O9	H12	1.035960
O9	H10	1.039417
O13	H14	0.995832
O15	H16	0.961881
O15	H28	1.006549
O17	H18	0.959783
O19	H20	0.987661
O19	H21	0.960174
O22	H24	0.959614
O22	H23	0.959506
O25	H27	0.982849
O25	H26	0.960322

Total SCF energy

	Value	Units
Total Energy	-686.93455244	Eh
Nuclear Repulsion	612.81514111	Eh
Electronic Energy	-1299.74969355	Eh
One Electron Energy	-2155.17311247	Eh
Two Electron Energy	855.42341893	Eh
Potential Energy	-1369.66195127	Eh
Kinetic Energy	682.72739883	Eh
Virial Ratio	2.00616227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60994	-0.01475	-0.62469
y	-1.70871	0.69697	-1.01174
z	-1.09073	0.44511	-0.64563
μ [Debye]			3.43914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93455244	Eh
Dispersion correction	-0.01027965	Eh
Final Single Point Energy	-686.86784069	Eh
Nuclear Repulsion	612.81514111	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF69_orca
O	-1.311053	-1.062196	-0.289969
H	-1.971517	-1.655102	-0.709826
H	-0.844652	-0.593222	-1.009830
H	1.098869	1.289785	1.539955
H	0.126934	0.330845	-3.030645
H	-0.078914	-1.824699	0.752496
O	2.705605	-0.004513	-1.310212
H	2.711300	0.017328	-0.338558
O	0.348288	1.964585	1.499252
H	-0.546629	1.460972	1.660144
H	3.268880	-0.733753	-1.577843
H	0.308985	2.385837	0.553622
O	0.249988	0.417498	-2.081508
H	1.196081	0.177785	-1.883702
O	2.125700	0.087944	1.455220
H	2.799164	0.067391	2.141689
O	0.656590	-2.022469	1.368901
H	0.261166	-2.383561	2.165416
O	-1.733101	0.611998	1.733658
H	-1.752338	-0.006715	0.964049
H	-2.586665	1.046616	1.800521
O	-3.082765	-2.678306	-1.528366
H	-4.024094	-2.508989	-1.605067
H	-2.973988	-3.629676	-1.590989
O	0.119326	2.813752	-0.835552
H	0.691748	3.495676	-1.195455
H	0.142623	2.038426	-1.439140
H	1.601592	-0.769721	1.508726

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	0.977582
O1	H2	0.981850
H4	O9	1.010140
H5	O13	0.960995
H6	O17	0.979813
O7	H8	0.971916
O7	H11	0.959529
O9	H12	1.035960
O9	H10	1.039417
O13	H14	0.995832
O15	H16	0.961881
O15	H28	1.006549
O17	H18	0.959783
O19	H20	0.987661
O19	H21	0.960174
O22	H24	0.959614
O22	H23	0.959506
O25	H27	0.982849
O25	H26	0.960322

Total SCF energy

	Value	Units
Total Energy	-686.93455047	Eh
Nuclear Repulsion	612.81514111	Eh
Electronic Energy	-1299.74969158	Eh
One Electron Energy	-2155.17300668	Eh
Two Electron Energy	855.42331510	Eh
Potential Energy	-1369.66182650	Eh
Kinetic Energy	682.72727603	Eh
Virial Ratio	2.00616245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60994	-0.01476	-0.62470
y	-1.70871	0.69704	-1.01167
z	-1.09073	0.44511	-0.64563
μ [Debye]			3.43902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93455047	Eh
Dispersion correction	-0.01027965	Eh
Final Single Point Energy	-686.86783872	Eh
Nuclear Repulsion	612.81514111	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497643
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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