/9H2O/9Agua-solo/basicity/gas CONF12

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.119541	-1.393210	0.913420
H	1.466632	-1.864945	0.371607
H	1.645785	-1.105768	1.702595
H	1.757599	1.738731	0.266799
H	0.344424	-1.462901	-1.649377
H	-4.645527	-1.735279	1.310634
O	-1.723131	-0.365082	0.414765
H	-1.280362	-1.104297	-0.043088
O	0.930532	2.171451	0.642672
H	0.624708	1.592713	1.410878
H	-2.664982	-0.618734	0.533949
H	0.161331	2.082009	-0.121070
O	0.038890	-2.057084	-0.937672
H	-0.130322	-2.914075	-1.336978
O	2.771132	0.698588	-0.444471
H	3.711226	0.903879	-0.458886
O	-4.294331	-1.127511	0.653438
H	-5.032930	-0.587913	0.362957
O	0.036290	0.389728	2.290130
H	-0.727338	0.051520	1.763531
H	-0.274160	0.573198	3.180670
O	0.986366	0.056361	-2.490613
H	1.233337	0.069430	-3.419141
H	1.779928	0.305654	-1.979452
O	-0.789508	1.752100	-1.042331
H	-0.343146	1.318923	-1.791081
H	-1.336577	1.052995	-0.618262
H	2.645920	-0.142322	0.094225

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	0.970765
O1	H3	0.964295
H4	O9	1.006264
H5	O13	0.976181
H6	O17	0.961575
O7	H11	0.982663
O7	H8	0.975763
O9	H12	1.087645
O9	H10	1.009260
O13	H14	0.960475
O15	H16	0.962356
O15	H28	1.006480
O17	H18	0.959726
O19	H20	0.987329
O19	H21	0.960782
O22	H23	0.960900
O22	H24	0.976306
O25	H26	0.973400
O25	H27	0.983802

Total SCF energy

	Value	Units
Total Energy	-686.93991586	Eh
Nuclear Repulsion	625.04493373	Eh
Electronic Energy	-1311.98484959	Eh
One Electron Energy	-2178.98864920	Eh
Two Electron Energy	867.00379961	Eh
Potential Energy	-1369.60188401	Eh
Kinetic Energy	682.66196815	Eh
Virial Ratio	2.00626657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01287	0.11172	-0.90116
y	-1.74691	0.75296	-0.99395
z	-0.34585	0.14187	-0.20399
μ [Debye]			3.44939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93991586	Eh
Dispersion correction	-0.01101632	Eh
Final Single Point Energy	-686.86756662	Eh
Nuclear Repulsion	625.04493373	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.120589	-1.393378	0.910860
H	1.465811	-1.863522	0.369875
H	1.648890	-1.108763	1.702046
H	1.757385	1.739050	0.265219
H	0.343585	-1.460305	-1.649564
H	-4.645772	-1.730300	1.312951
O	-1.724014	-0.367642	0.416116
H	-1.280424	-1.105059	-0.043484
O	0.931117	2.170701	0.643297
H	0.626575	1.591056	1.411317
H	-2.666375	-0.621279	0.533483
H	0.159857	2.081631	-0.118193
O	0.038882	-2.054485	-0.937686
H	-0.129147	-2.912142	-1.336436
O	2.772714	0.698426	-0.443841
H	3.712284	0.904530	-0.458923
O	-4.294215	-1.127436	0.654121
H	-5.032050	-0.588760	0.360040
O	0.034145	0.390755	2.289948
H	-0.729179	0.052858	1.763223
H	-0.276876	0.576995	3.179877
O	0.988210	0.054847	-2.490787
H	1.233726	0.069693	-3.419756
H	1.781141	0.305801	-1.979963
O	-0.790971	1.750344	-1.041347
H	-0.344799	1.316667	-1.789663
H	-1.337164	1.051086	-0.616920
H	2.647409	-0.143202	0.094035

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	0.970791
O1	H3	0.964096
H4	O9	1.005974
H5	O13	0.976045
H6	O17	0.959737
O7	H11	0.982930
O7	H8	0.975596
O9	H12	1.087494
O9	H10	1.009252
O13	H14	0.960630
O15	H16	0.962028
O15	H28	1.006653
O17	H18	0.959717
O19	H20	0.987055
O19	H21	0.960933
O22	H23	0.960980
O22	H24	0.976042
O25	H26	0.973202
O25	H27	0.983579

Total SCF energy

	Value	Units
Total Energy	-686.93990570	Eh
Nuclear Repulsion	625.07968331	Eh
Electronic Energy	-1312.01958901	Eh
One Electron Energy	-2179.05676567	Eh
Two Electron Energy	867.03717666	Eh
Potential Energy	-1369.60832631	Eh
Kinetic Energy	682.66842062	Eh
Virial Ratio	2.00625704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01461	0.11210	-0.90251
y	-1.73865	0.74997	-0.98867
z	-0.34931	0.14360	-0.20571
μ [Debye]			3.44253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9399057	Eh
Dispersion correction	-0.01101699	Eh
Final Single Point Energy	-686.86758157	Eh
Nuclear Repulsion	625.07968331	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.124095	-1.394446	0.902681
H	1.463752	-1.858239	0.362485
H	1.658547	-1.118468	1.700251
H	1.759223	1.736855	0.268991
H	0.346284	-1.453700	-1.649670
H	-4.647347	-1.715388	1.321904
O	-1.726808	-0.373643	0.419152
H	-1.279650	-1.108759	-0.040334
O	0.932388	2.168492	0.644537
H	0.623341	1.588949	1.411270
H	-2.669576	-0.628829	0.534869
H	0.163688	2.079688	-0.117651
O	0.037773	-2.046932	-0.938581
H	-0.125909	-2.906226	-1.336063
O	2.776507	0.699039	-0.443036
H	3.715065	0.907321	-0.459838
O	-4.294094	-1.126320	0.654772
H	-5.029420	-0.590405	0.349555
O	0.028208	0.394783	2.289759
H	-0.732064	0.051118	1.762821
H	-0.286102	0.588279	3.177198
O	0.991640	0.052981	-2.491309
H	1.234360	0.068946	-3.421060
H	1.784799	0.302841	-1.981173
O	-0.795993	1.745949	-1.037535
H	-0.352711	1.311869	-1.786706
H	-1.339649	1.046236	-0.611401
H	2.650999	-0.143813	0.093944

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	0.971066
O1	H3	0.963855
H4	O9	1.005486
H5	O13	0.976090
H6	O17	0.957525
O7	H11	0.983525
O7	H8	0.975435
O9	H12	1.086147
O9	H10	1.009584
O13	H14	0.960817
O15	H16	0.961538
O15	H28	1.007224
O17	H18	0.959722
O19	H20	0.986804
O19	H21	0.961134
O22	H23	0.961044
O22	H24	0.975587
O25	H26	0.972719
O25	H27	0.983235

Total SCF energy

	Value	Units
Total Energy	-686.93986849	Eh
Nuclear Repulsion	625.15528392	Eh
Electronic Energy	-1312.09515241	Eh
One Electron Energy	-2179.20673839	Eh
Two Electron Energy	867.11158598	Eh
Potential Energy	-1369.61520795	Eh
Kinetic Energy	682.67533946	Eh
Virial Ratio	2.00624679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00755	0.11037	-0.89718
y	-1.73290	0.74476	-0.98815
z	-0.34870	0.14724	-0.20146
μ [Debye]			3.43091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93986849	Eh
Dispersion correction	-0.01101874	Eh
Final Single Point Energy	-686.86760353	Eh
Nuclear Repulsion	625.15528392	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.126287	-1.395754	0.899065
H	1.463247	-1.855895	0.358676
H	1.664179	-1.123791	1.700012
H	1.758834	1.736338	0.267468
H	0.344891	-1.449716	-1.649809
H	-4.649117	-1.705898	1.329934
O	-1.727565	-0.376770	0.420755
H	-1.279880	-1.110544	-0.040596
O	0.932274	2.166630	0.645293
H	0.623990	1.585523	1.411800
H	-2.670806	-0.631515	0.535192
H	0.162359	2.078756	-0.113937
O	0.039583	-2.044636	-0.938345
H	-0.124092	-2.903619	-1.336285
O	2.778163	0.699305	-0.442612
H	3.716502	0.908861	-0.459635
O	-4.294063	-1.126922	0.653694
H	-5.027116	-0.591403	0.342318
O	0.025596	0.395978	2.289954
H	-0.734897	0.052772	1.762773
H	-0.290034	0.594062	3.175861
O	0.993562	0.050711	-2.491330
H	1.235125	0.067359	-3.421304
H	1.785734	0.305205	-1.981922
O	-0.798273	1.743627	-1.035771
H	-0.355117	1.310653	-1.785452
H	-1.341003	1.043071	-0.609672
H	2.652985	-0.144216	0.093702

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	0.971273
O1	H3	0.963859
H4	O9	1.005537
H5	O13	0.976383
H6	O17	0.958424
O7	H11	0.983715
O7	H8	0.975546
O9	H12	1.084860
O9	H10	1.010078
O13	H14	0.960728
O15	H16	0.961605
O15	H28	1.007388
O17	H18	0.959741
O19	H20	0.986945
O19	H21	0.961088
O22	H23	0.960979
O22	H24	0.975602
O25	H26	0.972561
O25	H27	0.983308

Total SCF energy

	Value	Units
Total Energy	-686.93987079	Eh
Nuclear Repulsion	625.17055920	Eh
Electronic Energy	-1312.11042998	Eh
One Electron Energy	-2179.23944853	Eh
Two Electron Energy	867.12901854	Eh
Potential Energy	-1369.61228457	Eh
Kinetic Energy	682.67241379	Eh
Virial Ratio	2.00625111

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01230	0.11180	-0.90050
y	-1.71300	0.73927	-0.97373
z	-0.34938	0.14964	-0.19974
μ [Debye]			3.40919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93987079	Eh
Dispersion correction	-0.01101918	Eh
Final Single Point Energy	-686.86761886	Eh
Nuclear Repulsion	625.1705592	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.129549	-1.398284	0.893409
H	1.463031	-1.853458	0.352498
H	1.673103	-1.132733	1.699710
H	1.758118	1.734860	0.266627
H	0.347408	-1.445007	-1.649326
H	-4.652992	-1.688669	1.344595
O	-1.728507	-0.379652	0.422967
H	-1.280171	-1.112871	-0.039081
O	0.931267	2.163517	0.646689
H	0.623148	1.580020	1.412862
H	-2.672164	-0.633916	0.536213
H	0.161287	2.077438	-0.109136
O	0.042039	-2.041439	-0.938335
H	-0.120215	-2.900135	-1.337130
O	2.779222	0.701093	-0.442331
H	3.717552	0.911909	-0.459017
O	-4.294224	-1.129182	0.650995
H	-5.023041	-0.593810	0.329315
O	0.022474	0.398089	2.290542
H	-0.737295	0.052487	1.762984
H	-0.296074	0.602243	3.173879
O	0.994548	0.049658	-2.491158
H	1.236509	0.063210	-3.420950
H	1.786850	0.305381	-1.982245
O	-0.802115	1.741300	-1.033376
H	-0.359904	1.311562	-1.785191
H	-1.343119	1.038942	-0.607535
H	2.655070	-0.144397	0.091353

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	0.971604
O1	H3	0.963837
H4	O9	1.005921
H5	O13	0.976980
H6	O17	0.960636
O7	H11	0.983851
O7	H8	0.975758
O9	H12	1.082382
O9	H10	1.011151
O13	H14	0.960585
O15	H16	0.961865
O15	H28	1.007515
O17	H18	0.959831
O19	H20	0.987424
O19	H21	0.960956
O22	H23	0.960855
O22	H24	0.975771
O25	H26	0.972343
O25	H27	0.983531

Total SCF energy

	Value	Units
Total Energy	-686.93987090	Eh
Nuclear Repulsion	625.18631966	Eh
Electronic Energy	-1312.12619055	Eh
One Electron Energy	-2179.27821041	Eh
Two Electron Energy	867.15201986	Eh
Potential Energy	-1369.60757753	Eh
Kinetic Energy	682.66770663	Eh
Virial Ratio	2.00625804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00892	0.11310	-0.89582
y	-1.69482	0.73403	-0.96079
z	-0.34604	0.15350	-0.19253
μ [Debye]			3.37464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9398709	Eh
Dispersion correction	-0.01101956	Eh
Final Single Point Energy	-686.86763448	Eh
Nuclear Repulsion	625.18631966	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.131584	-1.400564	0.890432
H	1.463410	-1.853640	0.349616
H	1.678705	-1.138636	1.699815
H	1.757820	1.732784	0.267846
H	0.347520	-1.442902	-1.648951
H	-4.656147	-1.679818	1.350519
O	-1.728306	-0.380007	0.424043
H	-1.280219	-1.113510	-0.037930
O	0.930370	2.161530	0.647423
H	0.620482	1.577103	1.413181
H	-2.671841	-0.634311	0.537783
H	0.162584	2.077023	-0.108518
O	0.044600	-2.040974	-0.937896
H	-0.117525	-2.899221	-1.337581
O	2.778673	0.702091	-0.442735
H	3.716959	0.913909	-0.458838
O	-4.294274	-1.129199	0.651037
H	-5.021330	-0.596141	0.321312
O	0.022102	0.398729	2.290865
H	-0.737532	0.052322	1.763125
H	-0.297980	0.605865	3.172884
O	0.994464	0.048556	-2.491058
H	1.237598	0.059538	-3.420561
H	1.786008	0.307700	-1.982446
O	-0.804521	1.741192	-1.032704
H	-0.363465	1.313587	-1.786246
H	-1.344230	1.037850	-0.606641
H	2.655845	-0.142710	0.092051

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	0.971708
O1	H3	0.963746
H4	O9	1.006268
H5	O13	0.977267
H6	O17	0.960941
O7	H11	0.983802
O7	H8	0.975822
O9	H12	1.080779
O9	H10	1.011914
O13	H14	0.960531
O15	H16	0.962033
O15	H28	1.007359
O17	H18	0.959937
O19	H20	0.987700
O19	H21	0.960893
O22	H23	0.960838
O22	H24	0.975901
O25	H26	0.972215
O25	H27	0.983619

Total SCF energy

	Value	Units
Total Energy	-686.93985926	Eh
Nuclear Repulsion	625.18297197	Eh
Electronic Energy	-1312.12283123	Eh
One Electron Energy	-2179.27275854	Eh
Two Electron Energy	867.14992730	Eh
Potential Energy	-1369.60534106	Eh
Kinetic Energy	682.66548180	Eh
Virial Ratio	2.00626131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01005	0.11470	-0.89536
y	-1.68519	0.73122	-0.95398
z	-0.34605	0.15657	-0.18948
μ [Debye]			3.36021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93985926	Eh
Dispersion correction	-0.01101874	Eh
Final Single Point Energy	-686.86764159	Eh
Nuclear Repulsion	625.18297197	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.135111	-1.404230	0.886780
H	1.464912	-1.855066	0.346395
H	1.687312	-1.147320	1.700271
H	1.756266	1.730217	0.268944
H	0.350427	-1.441365	-1.647107
H	-4.661504	-1.668632	1.355853
O	-1.727447	-0.378954	0.425463
H	-1.280236	-1.113691	-0.035304
O	0.928399	2.158855	0.649148
H	0.617007	1.572270	1.414261
H	-2.670600	-0.633366	0.540694
H	0.163231	2.077663	-0.106426
O	0.047863	-2.041153	-0.936952
H	-0.112809	-2.898947	-1.338194
O	2.776776	0.704569	-0.442566
H	3.715088	0.917074	-0.457549
O	-4.294277	-1.127429	0.652885
H	-5.019708	-0.600699	0.309182
O	0.022601	0.399531	2.291466
H	-0.736584	0.051577	1.763522
H	-0.299625	0.610411	3.171779
O	0.993173	0.047832	-2.491054
H	1.239695	0.053021	-3.419777
H	1.784028	0.308586	-1.982038
O	-0.808437	1.742995	-1.032740
H	-0.369254	1.318713	-1.788907
H	-1.346212	1.038179	-0.606738
H	2.656157	-0.142517	0.088536

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	0.971821
O1	H3	0.963480
H4	O9	1.006802
H5	O13	0.977553
H6	O17	0.960167
O7	H11	0.983637
O7	H8	0.975778
O9	H12	1.078409
O9	H10	1.013136
O13	H14	0.960532
O15	H16	0.962191
O15	H28	1.007062
O17	H18	0.960118
O19	H20	0.988007
O19	H21	0.960859
O22	H23	0.960899
O22	H24	0.975982
O25	H26	0.971949
O25	H27	0.983588

Total SCF energy

	Value	Units
Total Energy	-686.93980841	Eh
Nuclear Repulsion	625.13488884	Eh
Electronic Energy	-1312.07469725	Eh
One Electron Energy	-2179.17979369	Eh
Two Electron Energy	867.10509644	Eh
Potential Energy	-1369.60770867	Eh
Kinetic Energy	682.66790026	Eh
Virial Ratio	2.00625767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00766	0.11707	-0.89059
y	-1.68691	0.73064	-0.95627
z	-0.35383	0.16368	-0.19015
μ [Debye]			3.35649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93980841	Eh
Dispersion correction	-0.01101548	Eh
Final Single Point Energy	-686.86765117	Eh
Nuclear Repulsion	625.13488884	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.141351	-1.410115	0.880710
H	1.467235	-1.857368	0.341916
H	1.700843	-1.161511	1.700557
H	1.753558	1.727259	0.268563
H	0.353875	-1.440129	-1.644747
H	-4.667678	-1.652071	1.364185
O	-1.726830	-0.378575	0.428000
H	-1.280165	-1.113639	-0.032132
O	0.926642	2.155965	0.651695
H	0.614728	1.566261	1.416007
H	-2.669992	-0.632828	0.542925
H	0.162607	2.080199	-0.101723
O	0.050629	-2.040968	-0.935775
H	-0.106491	-2.899128	-1.337990
O	2.774469	0.706356	-0.442108
H	3.711954	0.921928	-0.456568
O	-4.294656	-1.126797	0.652800
H	-5.017110	-0.606967	0.293030
O	0.022541	0.401419	2.292076
H	-0.735342	0.050305	1.764323
H	-0.301602	0.616788	3.170792
O	0.992011	0.045980	-2.491713
H	1.241716	0.045168	-3.419715
H	1.781931	0.307720	-1.982355
O	-0.814418	1.746937	-1.033277
H	-0.378107	1.325474	-1.791981
H	-1.349609	1.040608	-0.607558
H	2.657265	-0.140178	0.089894

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	0.971991
O1	H3	0.963328
H4	O9	1.007159
H5	O13	0.977552
H6	O17	0.959754
O7	H11	0.983568
O7	H8	0.975474
O9	H12	1.075699
O9	H10	1.014502
O13	H14	0.960678
O15	H16	0.962060
O15	H28	1.006669
O17	H18	0.959999
O19	H20	0.988024
O19	H21	0.961038
O22	H24	0.975667
O22	H23	0.961010
O25	H26	0.971406
O25	H27	0.983141

Total SCF energy

	Value	Units
Total Energy	-686.93966441	Eh
Nuclear Repulsion	624.95242726	Eh
Electronic Energy	-1311.89209167	Eh
One Electron Energy	-2178.81879490	Eh
Two Electron Energy	866.92670323	Eh
Potential Energy	-1369.61054297	Eh
Kinetic Energy	682.67087856	Eh
Virial Ratio	2.00625307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00245	0.12125	-0.88121
y	-1.68227	0.72968	-0.95259
z	-0.35377	0.17121	-0.18255
μ [Debye]			3.33090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93966441	Eh
Dispersion correction	-0.01100602	Eh
Final Single Point Energy	-686.86765761	Eh
Nuclear Repulsion	624.95242726	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.147836	-1.414181	0.877381
H	1.470709	-1.859538	0.340642
H	1.711992	-1.171538	1.701175
H	1.751590	1.725379	0.270903
H	0.352240	-1.439778	-1.643447
H	-4.671768	-1.638267	1.370941
O	-1.726623	-0.379743	0.430173
H	-1.279970	-1.113658	-0.031227
O	0.925193	2.155124	0.654108
H	0.610558	1.563722	1.417101
H	-2.669915	-0.634105	0.543900
H	0.163955	2.083828	-0.099746
O	0.053523	-2.041820	-0.933752
H	-0.102954	-2.900138	-1.335993
O	2.773025	0.707991	-0.439685
H	3.709743	0.925801	-0.454927
O	-4.295259	-1.128027	0.650359
H	-5.014803	-0.612310	0.280018
O	0.022997	0.401938	2.292015
H	-0.735274	0.051254	1.764962
H	-0.300473	0.619930	3.170435
O	0.991893	0.042842	-2.492230
H	1.242309	0.040084	-3.419981
H	1.780335	0.308017	-1.983007
O	-0.819434	1.752046	-1.033770
H	-0.385755	1.331420	-1.793886
H	-1.352631	1.044918	-0.608229
H	2.658311	-0.143131	0.085593

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	0.972076
O1	H3	0.963054
H4	O9	1.007203
H5	O13	0.977422
H6	O17	0.959866
O7	H11	0.983582
O7	H8	0.975203
O9	H12	1.073714
O9	H10	1.015337
O13	H14	0.960725
O15	H16	0.961829
O15	H28	1.006720
O17	H18	0.959615
O19	H20	0.987795
O19	H21	0.961132
O22	H24	0.975329
O22	H23	0.960957
O25	H26	0.970969
O25	H27	0.982555

Total SCF energy

	Value	Units
Total Energy	-686.93949000	Eh
Nuclear Repulsion	624.68943489	Eh
Electronic Energy	-1311.62892490	Eh
One Electron Energy	-2178.29698417	Eh
Two Electron Energy	866.66805927	Eh
Potential Energy	-1369.61370697	Eh
Kinetic Energy	682.67421697	Eh
Virial Ratio	2.00624789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00609	0.12618	-0.87991
y	-1.67192	0.72939	-0.94252
z	-0.35941	0.17968	-0.17973
μ [Debye]			3.30913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93949	Eh
Dispersion correction	-0.01099375	Eh
Final Single Point Energy	-686.86766184	Eh
Nuclear Repulsion	624.68943489	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF12_orca
O	2.147836	-1.414181	0.877381
H	1.470709	-1.859538	0.340642
H	1.711992	-1.171538	1.701175
H	1.751590	1.725379	0.270903
H	0.352240	-1.439778	-1.643447
H	-4.671768	-1.638267	1.370941
O	-1.726623	-0.379743	0.430173
H	-1.279970	-1.113658	-0.031227
O	0.925193	2.155124	0.654108
H	0.610558	1.563722	1.417101
H	-2.669915	-0.634105	0.543900
H	0.163955	2.083828	-0.099746
O	0.053523	-2.041820	-0.933752
H	-0.102954	-2.900138	-1.335993
O	2.773025	0.707991	-0.439685
H	3.709743	0.925801	-0.454927
O	-4.295259	-1.128027	0.650359
H	-5.014803	-0.612310	0.280018
O	0.022997	0.401938	2.292015
H	-0.735274	0.051254	1.764962
H	-0.300473	0.619930	3.170435
O	0.991893	0.042842	-2.492230
H	1.242309	0.040084	-3.419981
H	1.780335	0.308017	-1.983007
O	-0.819434	1.752046	-1.033770
H	-0.385755	1.331420	-1.793886
H	-1.352631	1.044918	-0.608229
H	2.658311	-0.143131	0.085593

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	0.972076
O1	H3	0.963054
H4	O9	1.007203
H5	O13	0.977422
H6	O17	0.959866
O7	H11	0.983582
O7	H8	0.975203
O9	H12	1.073714
O9	H10	1.015337
O13	H14	0.960725
O15	H16	0.961829
O15	H28	1.006720
O17	H18	0.959615
O19	H20	0.987795
O19	H21	0.961132
O22	H24	0.975329
O22	H23	0.960957
O25	H26	0.970969
O25	H27	0.982555

Total SCF energy

	Value	Units
Total Energy	-686.93948832	Eh
Nuclear Repulsion	624.68943489	Eh
Electronic Energy	-1311.62892321	Eh
One Electron Energy	-2178.29696220	Eh
Two Electron Energy	866.66803899	Eh
Potential Energy	-1369.61357344	Eh
Kinetic Energy	682.67408512	Eh
Virial Ratio	2.00624808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00609	0.12617	-0.87992
y	-1.67192	0.72948	-0.94244
z	-0.35941	0.17963	-0.17978
μ [Debye]			3.30900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93948832	Eh
Dispersion correction	-0.01099375	Eh
Final Single Point Energy	-686.86766015	Eh
Nuclear Repulsion	624.68943489	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497487
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