/9H2O/9Agua-solo/basicity/gas CONF113

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.029499	-2.489163	-0.663927
H	-0.127959	-3.247873	-1.233208
H	0.083851	-2.835795	0.269777
H	1.820404	0.612499	-0.503006
H	1.485502	-1.493679	-0.924386
H	-1.390349	-0.453586	1.587615
O	-1.830853	-0.565947	-0.184568
H	-2.731811	-0.843072	-0.370723
O	1.490640	1.519451	-0.199989
H	1.392923	1.515460	0.811297
H	-1.241874	-1.290533	-0.493136
H	0.533043	1.714241	-0.629118
O	2.203461	-0.830496	-0.896654
H	2.794385	-0.996054	-1.633901
O	0.004627	-3.126698	1.862636
H	0.758484	-3.459974	2.353510
O	-0.962465	-0.527813	2.465260
H	-1.651551	-0.379369	3.119134
O	1.038863	1.399491	2.299162
H	1.723429	1.347877	2.969796
H	0.363564	0.724462	2.499005
O	-1.179920	2.707595	-3.616042
H	-1.905936	3.327868	-3.745600
H	-0.435279	3.071161	-4.103392
O	-0.756985	1.876541	-1.086627
H	-1.289648	1.081944	-0.916872
H	-0.909036	2.185643	-2.007311
H	-0.290216	-2.313735	2.304769

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	0.997452
O1	H2	0.961517
H4	O9	1.011497
H5	O13	0.977776
H6	O17	0.979211
O7	H11	0.983430
O7	H8	0.960821
O9	H10	1.016004
O9	H12	1.067280
O13	H14	0.959236
O15	H16	0.959339
O15	H28	0.971248
O17	H18	0.961471
O19	H20	0.959711
O19	H21	0.975515
O22	H24	0.961343
O22	H23	0.963651
O25	H27	0.983017
O25	H26	0.971561

Total SCF energy

	Value	Units
Total Energy	-686.93168748	Eh
Nuclear Repulsion	596.63862479	Eh
Electronic Energy	-1283.57031227	Eh
One Electron Energy	-2123.12415707	Eh
Two Electron Energy	839.55384480	Eh
Potential Energy	-1369.67050050	Eh
Kinetic Energy	682.73881302	Eh
Virial Ratio	2.00614126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90655	0.39831	-0.50824
y	-1.36848	0.67758	-0.69090
z	-0.49794	-0.15576	-0.65370
μ [Debye]			2.74111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93168748	Eh
Dispersion correction	-0.00966407	Eh
Final Single Point Energy	-686.86672169	Eh
Nuclear Repulsion	596.63862479	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.027188	-2.491035	-0.663977
H	-0.128696	-3.251388	-1.231091
H	0.091297	-2.834369	0.270623
H	1.819207	0.611476	-0.503854
H	1.485391	-1.494939	-0.924182
H	-1.388928	-0.448202	1.585653
O	-1.831649	-0.567126	-0.183617
H	-2.732289	-0.843601	-0.372710
O	1.491434	1.519246	-0.199716
H	1.393853	1.513649	0.811798
H	-1.241477	-1.288937	-0.496606
H	0.534166	1.716518	-0.628227
O	2.203274	-0.831868	-0.895330
H	2.795500	-0.997136	-1.631469
O	0.003975	-3.126710	1.862310
H	0.756801	-3.462282	2.353307
O	-0.962379	-0.528098	2.463460
H	-1.651164	-0.378456	3.117089
O	1.038816	1.398752	2.298754
H	1.721409	1.349923	2.970970
H	0.362901	0.724330	2.498385
O	-1.182691	2.709573	-3.613674
H	-1.905516	3.329217	-3.741694
H	-0.440448	3.070266	-4.104856
O	-0.756673	1.878843	-1.086592
H	-1.287603	1.082484	-0.917287
H	-0.907227	2.183728	-2.009037
H	-0.289681	-2.313405	2.305064

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	0.997730
O1	H2	0.961278
H4	O9	1.011920
H5	O13	0.977677
H6	O17	0.979220
O7	H11	0.983502
O7	H8	0.960909
O9	H10	1.016225
O9	H12	1.067193
O13	H14	0.959138
O15	H16	0.959392
O15	H28	0.971458
O17	H18	0.961274
O19	H20	0.959266
O19	H21	0.975479
O22	H24	0.960356
O22	H23	0.960637
O25	H27	0.983121
O25	H26	0.971977

Total SCF energy

	Value	Units
Total Energy	-686.93169460	Eh
Nuclear Repulsion	596.64521108	Eh
Electronic Energy	-1283.57690567	Eh
One Electron Energy	-2123.13367035	Eh
Two Electron Energy	839.55676467	Eh
Potential Energy	-1369.67739459	Eh
Kinetic Energy	682.74569999	Eh
Virial Ratio	2.00613112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89221	0.39648	-0.49573
y	-1.36492	0.67796	-0.68696
z	-0.50404	-0.15405	-0.65808
μ [Debye]			2.72664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9316946	Eh
Dispersion correction	-0.00966469	Eh
Final Single Point Energy	-686.86674279	Eh
Nuclear Repulsion	596.64521108	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.029039	-2.494699	-0.664027
H	-0.128713	-3.252893	-1.233122
H	0.084381	-2.838793	0.270977
H	1.820580	0.609330	-0.501585
H	1.486197	-1.496543	-0.924490
H	-1.390092	-0.451930	1.582157
O	-1.829417	-0.567146	-0.187294
H	-2.731415	-0.841107	-0.373994
O	1.493569	1.518506	-0.199530
H	1.394285	1.513852	0.812193
H	-1.242676	-1.294423	-0.494014
H	0.537590	1.716339	-0.629805
O	2.204075	-0.833893	-0.892803
H	2.798590	-0.998303	-1.627203
O	0.005642	-3.125048	1.862824
H	0.757434	-3.461578	2.354767
O	-0.961933	-0.524724	2.459906
H	-1.650880	-0.377042	3.113587
O	1.038615	1.398381	2.297602
H	1.718684	1.354339	2.972260
H	0.362857	0.723755	2.496876
O	-1.186472	2.711343	-3.610922
H	-1.906557	3.331888	-3.734127
H	-0.447462	3.068679	-4.107986
O	-0.755169	1.882540	-1.086424
H	-1.286100	1.085811	-0.917483
H	-0.907091	2.185160	-2.009611
H	-0.288788	-2.311344	2.304781

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	0.997846
O1	H2	0.961048
H4	O9	1.012311
H5	O13	0.977475
H6	O17	0.979317
O7	H11	0.983501
O7	H8	0.960995
O9	H10	1.016594
O9	H12	1.066851
O13	H14	0.959074
O15	H16	0.959402
O15	H28	0.971663
O17	H18	0.961123
O19	H20	0.958956
O19	H21	0.975438
O22	H24	0.959634
O22	H23	0.958529
O25	H27	0.983328
O25	H26	0.972217

Total SCF energy

	Value	Units
Total Energy	-686.93169223	Eh
Nuclear Repulsion	596.67023913	Eh
Electronic Energy	-1283.60193136	Eh
One Electron Energy	-2123.18630862	Eh
Two Electron Energy	839.58437726	Eh
Potential Energy	-1369.68208099	Eh
Kinetic Energy	682.75038876	Eh
Virial Ratio	2.00612421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90935	0.40211	-0.50725
y	-1.37439	0.67961	-0.69478
z	-0.49814	-0.15370	-0.65185
μ [Debye]			2.74340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93169223	Eh
Dispersion correction	-0.00966382	Eh
Final Single Point Energy	-686.86674503	Eh
Nuclear Repulsion	596.67023913	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.028352	-2.496008	-0.663915
H	-0.129014	-3.254584	-1.232680
H	0.085091	-2.839488	0.271245
H	1.820689	0.608469	-0.501345
H	1.486649	-1.498205	-0.923171
H	-1.388908	-0.450822	1.580568
O	-1.829093	-0.567702	-0.187510
H	-2.730869	-0.841501	-0.375343
O	1.494641	1.518019	-0.199403
H	1.395129	1.513323	0.812413
H	-1.241814	-1.293783	-0.495966
H	0.539126	1.716960	-0.629433
O	2.203765	-0.834706	-0.891855
H	2.799422	-0.999594	-1.625255
O	0.005446	-3.124891	1.862988
H	0.756958	-3.461987	2.354929
O	-0.961962	-0.524533	2.458905
H	-1.651472	-0.375876	3.111837
O	1.038141	1.398470	2.296924
H	1.717212	1.356133	2.972838
H	0.362333	0.723695	2.495849
O	-1.188571	2.711460	-3.610230
H	-1.908359	3.334341	-3.730011
H	-0.450177	3.067442	-4.109646
O	-0.754257	1.883254	-1.086226
H	-1.284836	1.086267	-0.918158
H	-0.907080	2.186756	-2.009050
H	-0.287775	-2.310453	2.304213

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	0.997859
O1	H2	0.961091
H4	O9	1.012303
H5	O13	0.977480
H6	O17	0.979384
O7	H11	0.983481
O7	H8	0.960962
O9	H10	1.016709
O9	H12	1.066542
O13	H14	0.959099
O15	H16	0.959380
O15	H28	0.971580
O17	H18	0.961168
O19	H20	0.959057
O19	H21	0.975504
O22	H24	0.959878
O22	H23	0.959387
O25	H27	0.983398
O25	H26	0.972085

Total SCF energy

	Value	Units
Total Energy	-686.93170705	Eh
Nuclear Repulsion	596.67936661	Eh
Electronic Energy	-1283.61107366	Eh
One Electron Energy	-2123.20673730	Eh
Two Electron Energy	839.59566364	Eh
Potential Energy	-1369.67969094	Eh
Kinetic Energy	682.74798389	Eh
Virial Ratio	2.00612777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90553	0.40249	-0.50304
y	-1.36951	0.67884	-0.69067
z	-0.49903	-0.15310	-0.65214
μ [Debye]			2.73212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93170705	Eh
Dispersion correction	-0.00966454	Eh
Final Single Point Energy	-686.86675165	Eh
Nuclear Repulsion	596.67936661	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.026597	-2.502735	-0.663914
H	-0.129720	-3.263225	-1.230607
H	0.088666	-2.842954	0.272219
H	1.822402	0.603654	-0.499600
H	1.486920	-1.504302	-0.919446
H	-1.385546	-0.448068	1.571703
O	-1.825913	-0.569526	-0.191480
H	-2.727760	-0.841802	-0.380702
O	1.500697	1.515102	-0.198472
H	1.399313	1.510779	0.813748
H	-1.238969	-1.294871	-0.502061
H	0.547811	1.718718	-0.628025
O	2.203153	-0.839930	-0.885913
H	2.804319	-1.006633	-1.614491
O	0.004717	-3.123783	1.863726
H	0.754791	-3.462345	2.356712
O	-0.961239	-0.522081	2.451624
H	-1.652429	-0.371716	3.102604
O	1.035727	1.399840	2.293827
H	1.709643	1.364904	2.975665
H	0.359020	0.725138	2.491397
O	-1.201941	2.714276	-3.605323
H	-1.917648	3.347818	-3.710888
H	-0.467004	3.060926	-4.117864
O	-0.748471	1.887746	-1.085688
H	-1.279031	1.090867	-0.919986
H	-0.902765	2.192456	-2.008080
H	-0.286618	-2.307786	2.302848

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	0.997971
O1	H2	0.961208
H4	O9	1.012378
H5	O13	0.977499
H6	O17	0.979681
O7	H11	0.983407
O7	H8	0.960868
O9	H10	1.017294
O9	H12	1.064879
O13	H14	0.959175
O15	H16	0.959307
O15	H28	0.971368
O17	H18	0.961316
O19	H20	0.959316
O19	H21	0.975802
O22	H24	0.960727
O22	H23	0.961642
O25	H27	0.983596
O25	H26	0.971580

Total SCF energy

	Value	Units
Total Energy	-686.93174835	Eh
Nuclear Repulsion	596.74828976	Eh
Electronic Energy	-1283.68003811	Eh
One Electron Energy	-2123.35417827	Eh
Two Electron Energy	839.67414017	Eh
Potential Energy	-1369.67387335	Eh
Kinetic Energy	682.74212500	Eh
Virial Ratio	2.00613647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89750	0.40602	-0.49148
y	-1.35804	0.67598	-0.68206
z	-0.49569	-0.15077	-0.64646
μ [Debye]			2.69558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93174835	Eh
Dispersion correction	-0.00966781	Eh
Final Single Point Energy	-686.86675184	Eh
Nuclear Repulsion	596.74828976	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.026997	-2.504568	-0.663951
H	-0.129480	-3.265017	-1.230610
H	0.086761	-2.844656	0.272345
H	1.823962	0.602047	-0.498296
H	1.487032	-1.506130	-0.918494
H	-1.384301	-0.447498	1.569177
O	-1.824776	-0.570274	-0.192378
H	-2.726542	-0.842145	-0.382608
O	1.502931	1.514130	-0.198180
H	1.400231	1.510744	0.814107
H	-1.237741	-1.295357	-0.503468
H	0.550958	1.718124	-0.628521
O	2.203281	-0.841816	-0.884237
H	2.805970	-1.009444	-1.611312
O	0.004559	-3.123621	1.864372
H	0.754628	-3.461944	2.357533
O	-0.961327	-0.521271	2.449854
H	-1.653419	-0.370260	3.099675
O	1.034668	1.400794	2.293114
H	1.707259	1.367423	2.976217
H	0.358432	0.725286	2.489838
O	-1.206156	2.716244	-3.603313
H	-1.920002	3.351592	-3.706342
H	-0.473046	3.059542	-4.120451
O	-0.746498	1.888609	-1.085435
H	-1.277079	1.091652	-0.920427
H	-0.902662	2.194935	-2.006957
H	-0.285933	-2.306654	2.302294

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	0.997939
O1	H2	0.961182
H4	O9	1.012436
H5	O13	0.977496
H6	O17	0.979766
O7	H11	0.983429
O7	H8	0.960876
O9	H10	1.017489
O9	H12	1.064453
O13	H14	0.959151
O15	H16	0.959309
O15	H28	0.971389
O17	H18	0.961282
O19	H20	0.959230
O19	H21	0.975862
O22	H24	0.960591
O22	H23	0.961175
O25	H27	0.983578
O25	H26	0.971537

Total SCF energy

	Value	Units
Total Energy	-686.93175568	Eh
Nuclear Repulsion	596.75477947	Eh
Electronic Energy	-1283.68653515	Eh
One Electron Energy	-2123.36595913	Eh
Two Electron Energy	839.67942398	Eh
Potential Energy	-1369.67474636	Eh
Kinetic Energy	682.74299068	Eh
Virial Ratio	2.00613520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89842	0.40747	-0.49094
y	-1.35628	0.67567	-0.68061
z	-0.49943	-0.14970	-0.64913
μ [Debye]			2.69674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93175568	Eh
Dispersion correction	-0.00966843	Eh
Final Single Point Energy	-686.8667538	Eh
Nuclear Repulsion	596.75477947	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.029103	-2.510714	-0.664735
H	-0.127291	-3.272489	-1.229545
H	0.084297	-2.848941	0.272416
H	1.829821	0.595539	-0.495389
H	1.488431	-1.514425	-0.913395
H	-1.382885	-0.450111	1.559136
O	-1.819271	-0.571931	-0.198536
H	-2.721712	-0.841843	-0.388555
O	1.512649	1.509744	-0.196950
H	1.405547	1.508726	0.815554
H	-1.234643	-1.300471	-0.506032
H	0.564034	1.717220	-0.628996
O	2.204648	-0.850048	-0.877691
H	2.812564	-1.022281	-1.599198
O	0.002925	-3.122928	1.866365
H	0.752967	-3.458768	2.361371
O	-0.960908	-0.516620	2.441178
H	-1.655154	-0.365810	3.088582
O	1.030679	1.406070	2.290545
H	1.698363	1.375900	2.978116
H	0.354056	0.730034	2.485065
O	-1.224931	2.725598	-3.595910
H	-1.931107	3.368249	-3.689699
H	-0.498739	3.056289	-4.129673
O	-0.737334	1.890857	-1.085646
H	-1.269314	1.094795	-0.921972
H	-0.900086	2.203062	-2.003822
H	-0.288054	-2.304211	2.300974

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	0.997846
O1	H2	0.961130
H4	O9	1.012637
H5	O13	0.977568
H6	O17	0.980044
O7	H11	0.983420
O7	H8	0.960916
O9	H10	1.018153
O9	H12	1.062817
O13	H14	0.959061
O15	H16	0.959366
O15	H28	0.971520
O17	H18	0.961173
O19	H20	0.958888
O19	H21	0.976054
O22	H24	0.960007
O22	H23	0.959417
O25	H27	0.983365
O25	H26	0.971343

Total SCF energy

	Value	Units
Total Energy	-686.93178628	Eh
Nuclear Repulsion	596.77384973	Eh
Electronic Energy	-1283.70563601	Eh
One Electron Energy	-2123.40348766	Eh
Two Electron Energy	839.69785165	Eh
Potential Energy	-1369.68023559	Eh
Kinetic Energy	682.74844930	Eh
Virial Ratio	2.00612720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90845	0.41429	-0.49416
y	-1.36089	0.67441	-0.68648
z	-0.49627	-0.14788	-0.64415
μ [Debye]			2.70242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93178628	Eh
Dispersion correction	-0.00966954	Eh
Final Single Point Energy	-686.86675345	Eh
Nuclear Repulsion	596.77384973	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.031173	-2.516660	-0.663924
H	-0.124930	-3.278887	-1.228282
H	0.083045	-2.854006	0.273592
H	1.836482	0.589342	-0.490897
H	1.487519	-1.518779	-0.912242
H	-1.380736	-0.447475	1.550301
O	-1.814925	-0.574159	-0.203453
H	-2.717546	-0.842632	-0.394726
O	1.521190	1.505494	-0.196074
H	1.409261	1.508230	0.816392
H	-1.231074	-1.303439	-0.510694
H	0.575769	1.713959	-0.631171
O	2.206733	-0.857764	-0.870927
H	2.819264	-1.032772	-1.587919
O	0.001150	-3.122143	1.868750
H	0.751182	-3.456282	2.364925
O	-0.961543	-0.513900	2.433941
H	-1.657817	-0.362012	3.078984
O	1.027054	1.410100	2.288054
H	1.690632	1.383224	2.979975
H	0.350167	0.733482	2.480425
O	-1.242907	2.733936	-3.589896
H	-1.941227	3.388364	-3.670057
H	-0.522199	3.051129	-4.140224
O	-0.728885	1.891859	-1.086396
H	-1.262159	1.096775	-0.923379
H	-0.896376	2.207578	-2.002344
H	-0.289677	-2.302038	2.300838

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	0.997712
O1	H2	0.961175
H4	O9	1.012751
H5	O13	0.977710
H6	O17	0.980283
O7	H11	0.983427
O7	H8	0.960931
O9	H10	1.018638
O9	H12	1.061408
O13	H14	0.959114
O15	H16	0.959368
O15	H28	0.971521
O17	H18	0.961222
O19	H20	0.959069
O19	H21	0.976214
O22	H24	0.960673
O22	H23	0.960392
O25	H27	0.983205
O25	H26	0.971141

Total SCF energy

	Value	Units
Total Energy	-686.93181331	Eh
Nuclear Repulsion	596.74961032	Eh
Electronic Energy	-1283.68142362	Eh
One Electron Energy	-2123.36010971	Eh
Two Electron Energy	839.67868609	Eh
Potential Energy	-1369.67691939	Eh
Kinetic Energy	682.74510608	Eh
Virial Ratio	2.00613217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91229	0.41935	-0.49294
y	-1.35247	0.67174	-0.68073
z	-0.50000	-0.14422	-0.64423
μ [Debye]			2.69168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93181331	Eh
Dispersion correction	-0.00967048	Eh
Final Single Point Energy	-686.86674783	Eh
Nuclear Repulsion	596.74961032	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.031420	-2.516231	-0.663514
H	-0.123839	-3.278825	-1.227658
H	0.084950	-2.852927	0.274193
H	1.836950	0.588972	-0.491874
H	1.489754	-1.520307	-0.909908
H	-1.381327	-0.447562	1.550804
O	-1.815433	-0.574205	-0.203783
H	-2.717862	-0.842768	-0.395751
O	1.521851	1.504925	-0.196442
H	1.410088	1.507150	0.815854
H	-1.231116	-1.303226	-0.510695
H	0.576310	1.713926	-0.631328
O	2.208069	-0.858192	-0.870834
H	2.819991	-1.033895	-1.588097
O	-0.000032	-3.122103	1.869031
H	0.750211	-3.455798	2.365173
O	-0.962692	-0.513534	2.434718
H	-1.659383	-0.361747	3.079365
O	1.026840	1.410787	2.287847
H	1.690752	1.383260	2.979523
H	0.350217	0.733944	2.480071
O	-1.244616	2.736157	-3.589532
H	-1.941738	3.392509	-3.666824
H	-0.525330	3.052280	-4.141384
O	-0.727903	1.889452	-1.087793
H	-1.260871	1.094081	-0.924981
H	-0.896217	2.205992	-2.003165
H	-0.290415	-2.301570	2.300538

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	0.997760
O1	H2	0.961204
H4	O9	1.012688
H5	O13	0.977701
H6	O17	0.980261
O7	H11	0.983409
O7	H8	0.960914
O9	H10	1.018449
O9	H12	1.061534
O13	H14	0.959055
O15	H16	0.959361
O15	H28	0.971491
O17	H18	0.961243
O19	H20	0.959142
O19	H21	0.976158
O22	H24	0.960128
O22	H23	0.960599
O25	H27	0.983073
O25	H26	0.971173

Total SCF energy

	Value	Units
Total Energy	-686.93181028	Eh
Nuclear Repulsion	596.71094478	Eh
Electronic Energy	-1283.64275506	Eh
One Electron Energy	-2123.28020611	Eh
Two Electron Energy	839.63745105	Eh
Potential Energy	-1369.67736110	Eh
Kinetic Energy	682.74555083	Eh
Virial Ratio	2.00613151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90833	0.41857	-0.48976
y	-1.35321	0.67168	-0.68153
z	-0.49905	-0.14416	-0.64321
μ [Debye]			2.68765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93181028	Eh
Dispersion correction	-0.00966955	Eh
Final Single Point Energy	-686.86675179	Eh
Nuclear Repulsion	596.71094478	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF113_orca
O	0.031420	-2.516231	-0.663514
H	-0.123839	-3.278825	-1.227658
H	0.084950	-2.852927	0.274193
H	1.836950	0.588972	-0.491874
H	1.489754	-1.520307	-0.909908
H	-1.381327	-0.447562	1.550804
O	-1.815433	-0.574205	-0.203783
H	-2.717862	-0.842768	-0.395751
O	1.521851	1.504925	-0.196442
H	1.410088	1.507150	0.815854
H	-1.231116	-1.303226	-0.510695
H	0.576310	1.713926	-0.631328
O	2.208069	-0.858192	-0.870834
H	2.819991	-1.033895	-1.588097
O	-0.000032	-3.122103	1.869031
H	0.750211	-3.455798	2.365173
O	-0.962692	-0.513534	2.434718
H	-1.659383	-0.361747	3.079365
O	1.026840	1.410787	2.287847
H	1.690752	1.383260	2.979523
H	0.350217	0.733944	2.480071
O	-1.244616	2.736157	-3.589532
H	-1.941738	3.392509	-3.666824
H	-0.525330	3.052280	-4.141384
O	-0.727903	1.889452	-1.087793
H	-1.260871	1.094081	-0.924981
H	-0.896217	2.205992	-2.003165
H	-0.290415	-2.301570	2.300538

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	0.997760
O1	H2	0.961204
H4	O9	1.012688
H5	O13	0.977701
H6	O17	0.980261
O7	H11	0.983409
O7	H8	0.960914
O9	H10	1.018449
O9	H12	1.061534
O13	H14	0.959055
O15	H16	0.959361
O15	H28	0.971491
O17	H18	0.961243
O19	H20	0.959142
O19	H21	0.976158
O22	H24	0.960128
O22	H23	0.960599
O25	H27	0.983073
O25	H26	0.971173

Total SCF energy

	Value	Units
Total Energy	-686.93181342	Eh
Nuclear Repulsion	596.71094478	Eh
Electronic Energy	-1283.64275820	Eh
One Electron Energy	-2123.28045335	Eh
Two Electron Energy	839.63769515	Eh
Potential Energy	-1369.67756489	Eh
Kinetic Energy	682.74575148	Eh
Virial Ratio	2.00613122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90833	0.41852	-0.48981
y	-1.35321	0.67168	-0.68153
z	-0.49905	-0.14418	-0.64323
μ [Debye]			2.68775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93181342	Eh
Dispersion correction	-0.00966955	Eh
Final Single Point Energy	-686.86675493	Eh
Nuclear Repulsion	596.71094478	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF113_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497477
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