/9H2O/9Agua-solo/basicity/gas CONF10

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.675576	-1.471690	-1.900899
H	-0.691662	-2.088159	-2.637471
H	-0.502821	-1.992853	-1.090466
H	0.773727	1.146836	-0.405808
H	3.328967	-1.852058	0.799093
H	-3.654952	-0.061384	-1.404815
O	2.217339	0.567791	2.536767
H	2.261729	0.567922	3.494936
O	0.176183	1.701866	0.249881
H	-0.396095	1.026948	0.786904
H	2.107505	1.481961	2.263480
H	-0.479242	2.251174	-0.313396
O	2.482740	-1.398229	0.757910
H	2.482601	-0.716969	1.469062
O	1.512959	0.263344	-1.282496
H	0.878945	-0.298543	-1.758752
O	-2.777279	0.208338	-1.123655
H	-2.142849	-0.388915	-1.563387
O	-1.317541	0.002983	1.362115
H	-0.929312	-0.887475	1.304289
H	-2.085515	-0.006625	0.769102
O	-0.013151	-2.404910	0.591433
H	-0.166367	-3.262162	0.996993
H	0.939877	-2.193343	0.709952
O	-1.578943	2.738486	-1.236248
H	-2.076812	3.534890	-1.037490
H	-2.209503	2.003850	-1.340552
H	2.061936	-0.336662	-0.746856

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	0.960641
O1	H3	0.978906
H4	O9	1.046444
H5	O13	0.961123
H6	O17	0.960266
O7	H11	0.960446
O7	H8	0.959197
O9	H10	1.035089
O9	H12	1.024013
O13	H14	0.984811
O15	H16	0.971859
O15	H28	0.973803
O17	H18	0.976000
O19	H20	0.973130
O19	H21	0.970330
O22	H23	0.960643
O22	H24	0.983397
O25	H26	0.960020
O25	H27	0.973743

Total SCF energy

	Value	Units
Total Energy	-686.93436755	Eh
Nuclear Repulsion	628.19158693	Eh
Electronic Energy	-1315.12595448	Eh
One Electron Energy	-2185.52289334	Eh
Two Electron Energy	870.39693886	Eh
Potential Energy	-1369.63294673	Eh
Kinetic Energy	682.69857917	Eh
Virial Ratio	2.00620448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46016	0.17941	-0.28075
y	-2.07684	0.76136	-1.31548
z	0.32280	0.11663	0.43943
μ [Debye]			3.59682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93436755	Eh
Dispersion correction	-0.01107251	Eh
Final Single Point Energy	-686.86610769	Eh
Nuclear Repulsion	628.19158693	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.677112	-1.471267	-1.900597
H	-0.690638	-2.086150	-2.638722
H	-0.507276	-1.992928	-1.090340
H	0.774573	1.149476	-0.404536
H	3.330085	-1.850398	0.797122
H	-3.655905	-0.058545	-1.405587
O	2.219679	0.565391	2.537343
H	2.263880	0.566683	3.495851
O	0.175756	1.704320	0.251254
H	-0.397193	1.029015	0.787993
H	2.118228	1.479760	2.262556
H	-0.479892	2.252323	-0.313832
O	2.483896	-1.396897	0.758165
H	2.479631	-0.722137	1.475479
O	1.512815	0.266069	-1.282082
H	0.876169	-0.296550	-1.754908
O	-2.776646	0.210049	-1.128473
H	-2.144987	-0.393227	-1.563595
O	-1.317732	0.003694	1.361561
H	-0.928507	-0.886266	1.302289
H	-2.085033	-0.006739	0.767942
O	-0.011375	-2.405718	0.589871
H	-0.167741	-3.261903	0.996692
H	0.940306	-2.192607	0.713181
O	-1.580086	2.735768	-1.237629
H	-2.080675	3.531453	-1.041759
H	-2.208011	1.998067	-1.339876
H	2.060681	-0.334316	-0.745740

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	0.960777
O1	H3	0.978515
H4	O9	1.047136
H5	O13	0.960842
H6	O17	0.960225
O7	H11	0.960141
O7	H8	0.959527
O9	H10	1.035566
O9	H12	1.024453
O13	H14	0.984814
O15	H16	0.972328
O15	H28	0.973798
O17	H18	0.975841
O19	H20	0.973159
O19	H21	0.970177
O22	H23	0.960732
O22	H24	0.983015
O25	H26	0.960244
O25	H27	0.974139

Total SCF energy

	Value	Units
Total Energy	-686.93437642	Eh
Nuclear Repulsion	628.14373971	Eh
Electronic Energy	-1315.07811613	Eh
One Electron Energy	-2185.42611360	Eh
Two Electron Energy	870.34799747	Eh
Potential Energy	-1369.63169910	Eh
Kinetic Energy	682.69732268	Eh
Virial Ratio	2.00620634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46650	0.18138	-0.28512
y	-2.08566	0.76009	-1.32557
z	0.33668	0.11514	0.45183
μ [Debye]			3.63270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93437642	Eh
Dispersion correction	-0.01107141	Eh
Final Single Point Energy	-686.86611738	Eh
Nuclear Repulsion	628.14373971	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.682513	-1.470844	-1.898064
H	-0.689649	-2.081249	-2.640207
H	-0.506830	-1.994137	-1.090596
H	0.774420	1.154335	-0.403518
H	3.330957	-1.849423	0.793574
H	-3.656866	-0.053788	-1.410379
O	2.221641	0.560422	2.539992
H	2.268428	0.562782	3.498623
O	0.175060	1.708809	0.253373
H	-0.397599	1.032663	0.790192
H	2.136187	1.475941	2.263654
H	-0.482158	2.254442	-0.313225
O	2.483521	-1.398116	0.762282
H	2.483060	-0.720438	1.476761
O	1.511490	0.269217	-1.279728
H	0.872099	-0.294460	-1.748604
O	-2.776855	0.210178	-1.131434
H	-2.145879	-0.391902	-1.569051
O	-1.317939	0.006101	1.361587
H	-0.928330	-0.883577	1.301029
H	-2.084958	-0.005203	0.767928
O	-0.011774	-2.405230	0.591814
H	-0.171001	-3.261637	0.997069
H	0.940979	-2.195701	0.709598
O	-1.582430	2.729225	-1.240131
H	-2.088270	3.523176	-1.049747
H	-2.205341	1.986271	-1.341646
H	2.057439	-0.331420	-0.741521

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	0.960948
O1	H3	0.978113
H4	O9	1.047941
H5	O13	0.960627
H6	O17	0.960160
O7	H11	0.960125
O7	H8	0.959775
O9	H10	1.035995
O9	H12	1.025029
O13	H14	0.984748
O15	H16	0.972830
O15	H28	0.973905
O17	H18	0.975776
O19	H20	0.973134
O19	H21	0.969988
O22	H23	0.960738
O22	H24	0.982606
O25	H26	0.960457
O25	H27	0.974835

Total SCF energy

	Value	Units
Total Energy	-686.93440298	Eh
Nuclear Repulsion	628.12648774	Eh
Electronic Energy	-1315.06089072	Eh
One Electron Energy	-2185.39536386	Eh
Two Electron Energy	870.33447314	Eh
Potential Energy	-1369.62874180	Eh
Kinetic Energy	682.69433882	Eh
Virial Ratio	2.00621078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44336	0.17803	-0.26533
y	-2.08141	0.75579	-1.32562
z	0.31023	0.12268	0.43291
μ [Debye]			3.60817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93440298	Eh
Dispersion correction	-0.01107037	Eh
Final Single Point Energy	-686.86613141	Eh
Nuclear Repulsion	628.12648774	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.681589	-1.469634	-1.898242
H	-0.689344	-2.079686	-2.640433
H	-0.508468	-1.993748	-1.090493
H	0.773527	1.156187	-0.401875
H	3.330499	-1.850256	0.791758
H	-3.656898	-0.052289	-1.413823
O	2.223981	0.558674	2.541278
H	2.270631	0.560129	3.499701
O	0.174266	1.710957	0.254369
H	-0.397518	1.034684	0.791458
H	2.143339	1.474967	2.265493
H	-0.483741	2.255046	-0.312737
O	2.483225	-1.398331	0.761680
H	2.484641	-0.720228	1.476084
O	1.510092	0.270358	-1.277846
H	0.871712	-0.292678	-1.748219
O	-2.777162	0.210294	-1.132655
H	-2.145511	-0.392241	-1.569223
O	-1.317676	0.006812	1.361672
H	-0.927842	-0.882806	1.301403
H	-2.085172	-0.004683	0.768552
O	-0.012375	-2.405229	0.591041
H	-0.172437	-3.260721	0.997630
H	0.940071	-2.195102	0.711774
O	-1.583539	2.725746	-1.241824
H	-2.090598	3.519152	-1.053475
H	-2.205419	1.981801	-1.343177
H	2.056195	-0.330727	-0.740246

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	0.960766
O1	H3	0.978328
H4	O9	1.047635
H5	O13	0.960736
H6	O17	0.960177
O7	H11	0.960288
O7	H8	0.959559
O9	H10	1.035735
O9	H12	1.024995
O13	H14	0.984987
O15	H16	0.972517
O15	H28	0.973933
O17	H18	0.976024
O19	H20	0.973151
O19	H21	0.970038
O22	H23	0.960625
O22	H24	0.982794
O25	H26	0.960249
O25	H27	0.974916

Total SCF energy

	Value	Units
Total Energy	-686.93442506	Eh
Nuclear Repulsion	628.14709328	Eh
Electronic Energy	-1315.08151834	Eh
One Electron Energy	-2185.43976111	Eh
Two Electron Energy	870.35824277	Eh
Potential Energy	-1369.63020712	Eh
Kinetic Energy	682.69578205	Eh
Virial Ratio	2.00620868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44084	0.17813	-0.26271
y	-2.08110	0.75456	-1.32655
z	0.31079	0.12358	0.43438
μ [Debye]			3.61027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93442506	Eh
Dispersion correction	-0.0110701	Eh
Final Single Point Energy	-686.86613772	Eh
Nuclear Repulsion	628.14709328	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.680548	-1.464823	-1.898904
H	-0.686996	-2.074105	-2.641087
H	-0.507843	-1.990137	-1.090815
H	0.770072	1.164459	-0.392946
H	3.327924	-1.853770	0.784185
H	-3.657460	-0.047892	-1.429557
O	2.236950	0.551390	2.546763
H	2.283068	0.547821	3.504626
O	0.170209	1.721534	0.258573
H	-0.398411	1.045340	0.796723
H	2.177767	1.471021	2.274559
H	-0.490258	2.257719	-0.313227
O	2.482231	-1.397955	0.757318
H	2.486491	-0.726911	1.479586
O	1.504000	0.275659	-1.269224
H	0.867974	-0.284093	-1.744604
O	-2.779136	0.210747	-1.140092
H	-2.144658	-0.395008	-1.569915
O	-1.317763	0.011019	1.363227
H	-0.926944	-0.878166	1.303460
H	-2.087249	-0.000947	0.772671
O	-0.016435	-2.402237	0.590903
H	-0.177168	-3.255955	1.000258
H	0.937250	-2.194180	0.711351
O	-1.588962	2.710596	-1.250622
H	-2.101716	3.501616	-1.071036
H	-2.206037	1.961468	-1.347927
H	2.050540	-0.327712	-0.734621

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	0.960261
O1	H3	0.979178
H4	O9	1.046253
H5	O13	0.961086
H6	O17	0.960280
O7	H11	0.960895
O7	H8	0.958979
O9	H10	1.034491
O9	H12	1.025020
O13	H14	0.985895
O15	H16	0.971513
O15	H28	0.973942
O17	H18	0.976857
O19	H20	0.973119
O19	H21	0.970056
O22	H23	0.960334
O22	H24	0.983519
O25	H26	0.959625
O25	H27	0.975419

Total SCF energy

	Value	Units
Total Energy	-686.93449470	Eh
Nuclear Repulsion	628.15652761	Eh
Electronic Energy	-1315.09102231	Eh
One Electron Energy	-2185.46509654	Eh
Two Electron Energy	870.37407423	Eh
Potential Energy	-1369.63347635	Eh
Kinetic Energy	682.69898165	Eh
Virial Ratio	2.00620407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41850	0.17855	-0.23995
y	-2.09723	0.75135	-1.34589
z	0.31473	0.12864	0.44337
μ [Debye]			3.65309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9344947	Eh
Dispersion correction	-0.01106724	Eh
Final Single Point Energy	-686.86614222	Eh
Nuclear Repulsion	628.15652761	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.680429	-1.464239	-1.898937
H	-0.686612	-2.074264	-2.640790
H	-0.509715	-1.988993	-1.090337
H	0.769109	1.166421	-0.392412
H	3.327805	-1.854928	0.782868
H	-3.657130	-0.049048	-1.432108
O	2.239246	0.549837	2.547534
H	2.286206	0.544326	3.505629
O	0.169168	1.723618	0.258922
H	-0.399098	1.047438	0.797211
H	2.183815	1.469950	2.277306
H	-0.491643	2.258617	-0.313916
O	2.481961	-1.399509	0.757407
H	2.488587	-0.726481	1.477411
O	1.504601	0.276709	-1.267521
H	0.867916	-0.282513	-1.743203
O	-2.779210	0.209906	-1.141856
H	-2.144431	-0.395620	-1.571102
O	-1.318439	0.011644	1.364312
H	-0.927661	-0.877395	1.302849
H	-2.088597	0.000116	0.774984
O	-0.016829	-2.401414	0.590442
H	-0.177882	-3.255220	0.999914
H	0.936325	-2.193019	0.712403
O	-1.590017	2.709334	-1.252344
H	-2.104550	3.499771	-1.074169
H	-2.205598	1.958497	-1.348694
H	2.049994	-0.327027	-0.732173

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	0.960476
O1	H3	0.978950
H4	O9	1.046247
H5	O13	0.960993
H6	O17	0.960233
O7	H11	0.960575
O7	H8	0.959261
O9	H10	1.034360
O9	H12	1.025202
O13	H14	0.985605
O15	H16	0.971787
O15	H28	0.973934
O17	H18	0.976657
O19	H20	0.973075
O19	H21	0.969837
O22	H23	0.960516
O22	H24	0.983263
O25	H26	0.959834
O25	H27	0.975694

Total SCF energy

	Value	Units
Total Energy	-686.93448196	Eh
Nuclear Repulsion	628.08008929	Eh
Electronic Energy	-1315.01457125	Eh
One Electron Energy	-2185.31205160	Eh
Two Electron Energy	870.29748035	Eh
Potential Energy	-1369.63365018	Eh
Kinetic Energy	682.69916821	Eh
Virial Ratio	2.00620378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41723	0.17988	-0.23735
y	-2.09710	0.75120	-1.34591
z	0.31470	0.12963	0.44433
μ [Debye]			3.65280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93448196	Eh
Dispersion correction	-0.01106448	Eh
Final Single Point Energy	-686.86614675	Eh
Nuclear Repulsion	628.08008929	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.681304	-1.463782	-1.898404
H	-0.685672	-2.075049	-2.639871
H	-0.510009	-1.987053	-1.089671
H	0.767861	1.170309	-0.390372
H	3.327530	-1.857778	0.780050
H	-3.656251	-0.052484	-1.438218
O	2.244237	0.546693	2.549236
H	2.293881	0.536391	3.507685
O	0.165870	1.727699	0.259102
H	-0.401579	1.052134	0.798032
H	2.198090	1.468147	2.283946
H	-0.495171	2.260110	-0.316805
O	2.482063	-1.402003	0.756753
H	2.491188	-0.729086	1.475850
O	1.506015	0.278962	-1.264689
H	0.868684	-0.280049	-1.741011
O	-2.779692	0.207415	-1.144938
H	-2.143719	-0.396339	-1.573823
O	-1.321131	0.013280	1.367989
H	-0.929757	-0.875235	1.303494
H	-2.092848	0.001016	0.781624
O	-0.017972	-2.398023	0.590846
H	-0.179030	-3.252792	0.999062
H	0.935026	-2.190683	0.711393
O	-1.592933	2.707846	-1.256113
H	-2.110215	3.497489	-1.080199
H	-2.206307	1.954728	-1.352828
H	2.050033	-0.325322	-0.728483

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	0.960958
O1	H3	0.978368
H4	O9	1.046371
H5	O13	0.960775
H6	O17	0.960165
O7	H11	0.959993
O7	H8	0.959789
O9	H10	1.033843
O9	H12	1.025722
O13	H14	0.984886
O15	H16	0.972403
O15	H28	0.973977
O17	H18	0.976178
O19	H20	0.973032
O19	H21	0.969289
O22	H23	0.960838
O22	H24	0.982714
O25	H26	0.960241
O25	H27	0.976098

Total SCF energy

	Value	Units
Total Energy	-686.93440930	Eh
Nuclear Repulsion	627.84001177	Eh
Electronic Energy	-1314.77442107	Eh
One Electron Energy	-2184.83752603	Eh
Two Electron Energy	870.06310496	Eh
Potential Energy	-1369.63329177	Eh
Kinetic Energy	682.69888247	Eh
Virial Ratio	2.00620409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40463	0.18201	-0.22262
y	-2.10275	0.75414	-1.34861
z	0.31001	0.13255	0.44256
μ [Debye]			3.65186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9344093	Eh
Dispersion correction	-0.01105441	Eh
Final Single Point Energy	-686.86614839	Eh
Nuclear Repulsion	627.84001177	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.680483	-1.463425	-1.898914
H	-0.684885	-2.075450	-2.639545
H	-0.509392	-1.985866	-1.089407
H	0.765889	1.171941	-0.390486
H	3.327626	-1.859369	0.778246
H	-3.656522	-0.053872	-1.441510
O	2.246012	0.544712	2.550986
H	2.297498	0.532633	3.509160
O	0.163647	1.729051	0.258512
H	-0.402554	1.053870	0.798378
H	2.206467	1.467269	2.287320
H	-0.498382	2.260510	-0.317378
O	2.482506	-1.402735	0.756503
H	2.493123	-0.730261	1.476029
O	1.505979	0.280268	-1.263523
H	0.869466	-0.278893	-1.740326
O	-2.780529	0.207604	-1.147993
H	-2.143670	-0.398358	-1.572956
O	-1.322290	0.014407	1.369795
H	-0.930635	-0.873938	1.304935
H	-2.094219	0.001665	0.783772
O	-0.018859	-2.396562	0.591658
H	-0.179988	-3.251459	0.999316
H	0.934826	-2.190544	0.710016
O	-1.594291	2.706835	-1.258556
H	-2.111207	3.496702	-1.083272
H	-2.207960	1.953906	-1.354012
H	2.049718	-0.324091	-0.727107

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	0.960796
O1	H3	0.978529
H4	O9	1.046071
H5	O13	0.960841
H6	O17	0.960149
O7	H11	0.960310
O7	H8	0.959632
O9	H10	1.033396
O9	H12	1.025856
O13	H14	0.984912
O15	H16	0.972189
O15	H28	0.973984
O17	H18	0.976408
O19	H20	0.973015
O19	H21	0.969257
O22	H23	0.960727
O22	H24	0.982836
O25	H26	0.960113
O25	H27	0.976014

Total SCF energy

	Value	Units
Total Energy	-686.93436007	Eh
Nuclear Repulsion	627.70443905	Eh
Electronic Energy	-1314.63879912	Eh
One Electron Energy	-2184.56952205	Eh
Two Electron Energy	869.93072293	Eh
Potential Energy	-1369.63379742	Eh
Kinetic Energy	682.69943736	Eh
Virial Ratio	2.00620320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39572	0.18248	-0.21324
y	-2.10806	0.75601	-1.35205
z	0.31339	0.13326	0.44665
μ [Debye]			3.65967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93436007	Eh
Dispersion correction	-0.01104845	Eh
Final Single Point Energy	-686.86614898	Eh
Nuclear Repulsion	627.70443905	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF10_orca
O	-0.680483	-1.463425	-1.898914
H	-0.684885	-2.075450	-2.639545
H	-0.509392	-1.985866	-1.089407
H	0.765889	1.171941	-0.390486
H	3.327626	-1.859369	0.778246
H	-3.656522	-0.053872	-1.441510
O	2.246012	0.544712	2.550986
H	2.297498	0.532633	3.509160
O	0.163647	1.729051	0.258512
H	-0.402554	1.053870	0.798378
H	2.206467	1.467269	2.287320
H	-0.498382	2.260510	-0.317378
O	2.482506	-1.402735	0.756503
H	2.493123	-0.730261	1.476029
O	1.505979	0.280268	-1.263523
H	0.869466	-0.278893	-1.740326
O	-2.780529	0.207604	-1.147993
H	-2.143670	-0.398358	-1.572956
O	-1.322290	0.014407	1.369795
H	-0.930635	-0.873938	1.304935
H	-2.094219	0.001665	0.783772
O	-0.018859	-2.396562	0.591658
H	-0.179988	-3.251459	0.999316
H	0.934826	-2.190544	0.710016
O	-1.594291	2.706835	-1.258556
H	-2.111207	3.496702	-1.083272
H	-2.207960	1.953906	-1.354012
H	2.049718	-0.324091	-0.727107

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	0.960796
O1	H3	0.978529
H4	O9	1.046071
H5	O13	0.960841
H6	O17	0.960149
O7	H11	0.960310
O7	H8	0.959632
O9	H10	1.033396
O9	H12	1.025856
O13	H14	0.984912
O15	H16	0.972189
O15	H28	0.973984
O17	H18	0.976408
O19	H20	0.973015
O19	H21	0.969257
O22	H23	0.960727
O22	H24	0.982836
O25	H26	0.960113
O25	H27	0.976014

Total SCF energy

	Value	Units
Total Energy	-686.93435437	Eh
Nuclear Repulsion	627.70443905	Eh
Electronic Energy	-1314.63879342	Eh
One Electron Energy	-2184.56912725	Eh
Two Electron Energy	869.93033383	Eh
Potential Energy	-1369.63343750	Eh
Kinetic Energy	682.69908313	Eh
Virial Ratio	2.00620372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39572	0.18244	-0.21328
y	-2.10806	0.75607	-1.35199
z	0.31339	0.13325	0.44664
μ [Debye]			3.65954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93435437	Eh
Dispersion correction	-0.01104845	Eh
Final Single Point Energy	-686.86614328	Eh
Nuclear Repulsion	627.70443905	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497465
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 )

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