/9H2O/9Agua-solo/basicity/gas CONF16

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.363636	-1.264216	-0.650763
H	-2.592835	-0.375494	-0.301614
H	-3.189379	-1.713798	-0.851054
H	2.224522	1.119628	0.536719
H	1.254056	-1.444714	-1.462205
H	-1.196712	-1.912304	0.577454
O	-2.471284	1.225492	0.432557
H	-1.904875	1.123472	1.218510
O	1.391629	1.775195	0.721871
H	0.808147	1.368073	1.409961
H	-3.237539	1.739262	0.701946
H	0.808317	1.897058	-0.127873
O	1.833989	-1.762810	-0.754924
H	1.244032	-2.095234	-0.067580
O	3.167986	0.163086	0.340723
H	2.775254	-0.627632	-0.129357
O	-0.459632	-1.976546	1.217909
H	-0.608135	-2.772057	1.735024
O	-0.426967	0.520139	2.246247
H	-0.404643	0.582486	3.205544
H	-0.382833	-0.436938	2.011633
O	-0.271853	-0.564750	-2.388267
H	-0.357259	-0.692765	-3.336833
H	-1.076486	-0.927435	-1.976365
O	-0.135493	1.951849	-1.255078
H	-1.034951	2.051716	-0.915093
H	-0.139631	1.130254	-1.786077
H	4.004841	0.399293	-0.065900

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	0.981969
O1	H3	0.961297
H4	O9	1.075993
H5	O13	0.968377
H6	O17	0.978569
O7	H8	0.974140
O7	H11	0.961081
O9	H10	0.989781
O9	H12	1.037867
O13	H14	0.964882
O15	H28	0.959928
O15	H16	1.000224
O17	H18	0.960364
O19	H20	0.961580
O19	H21	0.986402
O22	H23	0.960968
O22	H24	0.973980
O25	H27	0.978261
O25	H26	0.966741

Total SCF energy

	Value	Units
Total Energy	-686.93917680	Eh
Nuclear Repulsion	630.76492191	Eh
Electronic Energy	-1317.70409871	Eh
One Electron Energy	-2190.23203645	Eh
Two Electron Energy	872.52793774	Eh
Potential Energy	-1369.62922982	Eh
Kinetic Energy	682.69005302	Eh
Virial Ratio	2.00622409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94903	0.75546	-2.19357
y	-1.43067	0.60065	-0.83002
z	0.46842	0.14202	0.61044
μ [Debye]			6.16003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9391768	Eh
Dispersion correction	-0.01094864	Eh
Final Single Point Energy	-686.86947483	Eh
Nuclear Repulsion	630.76492191	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.360629	-1.263411	-0.650817
H	-2.590014	-0.374132	-0.303118
H	-3.185337	-1.713160	-0.854034
H	2.224255	1.120439	0.538354
H	1.251922	-1.443006	-1.461626
H	-1.196869	-1.912212	0.580484
O	-2.476771	1.220580	0.437520
H	-1.906907	1.122701	1.221210
O	1.391841	1.776754	0.722755
H	0.807060	1.369101	1.409549
H	-3.241103	1.737331	0.705874
H	0.810112	1.897827	-0.128416
O	1.833240	-1.762268	-0.756016
H	1.241878	-2.095287	-0.069973
O	3.166394	0.162001	0.341383
H	2.771120	-0.625536	-0.132945
O	-0.459889	-1.976430	1.220551
H	-0.605670	-2.773371	1.737341
O	-0.426494	0.518288	2.246887
H	-0.404508	0.582793	3.206123
H	-0.383606	-0.438921	2.013176
O	-0.272567	-0.567976	-2.388513
H	-0.356782	-0.696176	-3.337229
H	-1.080771	-0.923071	-1.976883
O	-0.129601	1.953108	-1.259041
H	-1.029964	2.056954	-0.923858
H	-0.135854	1.129724	-1.786664
H	4.004153	0.397661	-0.064970

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	0.982003
O1	H3	0.961101
H4	O9	1.075949
H5	O13	0.968372
H6	O17	0.978238
O7	H8	0.973907
O7	H11	0.960858
O9	H10	0.989867
O9	H12	1.038056
O13	H14	0.965021
O15	H28	0.960468
O15	H16	1.000721
O17	H18	0.960957
O19	H20	0.961654
O19	H21	0.986260
O22	H23	0.961036
O22	H24	0.974025
O25	H27	0.977950
O25	H26	0.966326

Total SCF energy

	Value	Units
Total Energy	-686.93909801	Eh
Nuclear Repulsion	630.65267061	Eh
Electronic Energy	-1317.59176862	Eh
One Electron Energy	-2190.00515241	Eh
Two Electron Energy	872.41338379	Eh
Potential Energy	-1369.62786248	Eh
Kinetic Energy	682.68876446	Eh
Virial Ratio	2.00622587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.95104	0.75616	-2.19489
y	-1.41319	0.59916	-0.81404
z	0.45700	0.14302	0.60002
μ [Debye]			6.14264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93909801	Eh
Dispersion correction	-0.01094426	Eh
Final Single Point Energy	-686.86950074	Eh
Nuclear Repulsion	630.65267061	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.351165	-1.254912	-0.655238
H	-2.584648	-0.372096	-0.292615
H	-3.171805	-1.709009	-0.863467
H	2.222566	1.123651	0.541404
H	1.241371	-1.435700	-1.461971
H	-1.196691	-1.912337	0.587013
O	-2.486047	1.212440	0.446567
H	-1.916551	1.112036	1.229335
O	1.391691	1.781513	0.726546
H	0.804424	1.370020	1.409254
H	-3.252633	1.725192	0.714510
H	0.814365	1.902125	-0.127786
O	1.828951	-1.756579	-0.761843
H	1.236399	-2.094772	-0.078721
O	3.160957	0.160110	0.342590
H	2.760046	-0.627477	-0.130203
O	-0.460914	-1.975757	1.227584
H	-0.599708	-2.775561	1.743789
O	-0.425288	0.514095	2.248890
H	-0.402997	0.583449	3.207838
H	-0.383457	-0.443504	2.016425
O	-0.277058	-0.570425	-2.390037
H	-0.357725	-0.708100	-3.337840
H	-1.083549	-0.923988	-1.973033
O	-0.111802	1.958175	-1.270563
H	-1.015861	2.075525	-0.952454
H	-0.123557	1.131244	-1.791409
H	3.999357	0.390931	-0.067481

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	0.982534
O1	H3	0.960736
H4	O9	1.075831
H5	O13	0.968707
H6	O17	0.977610
O7	H8	0.973207
O7	H11	0.960397
O9	H10	0.990101
O9	H12	1.038141
O13	H14	0.965478
O15	H28	0.961432
O15	H16	1.002275
O17	H18	0.961986
O19	H20	0.961711
O19	H21	0.986299
O22	H23	0.961141
O22	H24	0.974334
O25	H27	0.977361
O25	H26	0.965550

Total SCF energy

	Value	Units
Total Energy	-686.93890259	Eh
Nuclear Repulsion	630.51939575	Eh
Electronic Energy	-1317.45829834	Eh
One Electron Energy	-2189.74420070	Eh
Two Electron Energy	872.28590236	Eh
Potential Energy	-1369.62680971	Eh
Kinetic Energy	682.68790712	Eh
Virial Ratio	2.00622685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96080	0.75642	-2.20439
y	-1.43383	0.60790	-0.82593
z	0.45753	0.14102	0.59855
μ [Debye]			6.17387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93890259	Eh
Dispersion correction	-0.01093618	Eh
Final Single Point Energy	-686.86952433	Eh
Nuclear Repulsion	630.51939575	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.350058	-1.255226	-0.653874
H	-2.582690	-0.369045	-0.298226
H	-3.171218	-1.707629	-0.864142
H	2.221896	1.123412	0.543512
H	1.238384	-1.434990	-1.462739
H	-1.195253	-1.913762	0.587437
O	-2.486275	1.210108	0.446824
H	-1.914574	1.113631	1.228604
O	1.390872	1.781351	0.727671
H	0.802958	1.369865	1.409826
H	-3.255662	1.718065	0.716488
H	0.815264	1.901942	-0.127379
O	1.826619	-1.755687	-0.762685
H	1.235667	-2.093964	-0.078338
O	3.158931	0.159200	0.342560
H	2.757612	-0.626767	-0.132460
O	-0.459599	-1.976783	1.228372
H	-0.599489	-2.775040	1.745537
O	-0.425463	0.513919	2.249379
H	-0.401546	0.582759	3.208200
H	-0.381161	-0.443712	2.016465
O	-0.276583	-0.570602	-2.388420
H	-0.358929	-0.710014	-3.335704
H	-1.083255	-0.922037	-1.969175
O	-0.108793	1.958402	-1.272530
H	-1.013248	2.081227	-0.957463
H	-0.122883	1.131580	-1.793968
H	3.997152	0.390087	-0.066690

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	0.982812
O1	H3	0.960825
H4	O9	1.075825
H5	O13	0.968990
H6	O17	0.977730
O7	H8	0.973309
O7	H11	0.960570
O9	H10	0.990101
O9	H12	1.037775
O13	H14	0.965394
O15	H28	0.960942
O15	H16	1.002220
O17	H18	0.961376
O19	H20	0.961587
O19	H21	0.986544
O22	H23	0.961022
O22	H24	0.974676
O25	H27	0.977615
O25	H26	0.965604

Total SCF energy

	Value	Units
Total Energy	-686.93893983	Eh
Nuclear Repulsion	630.62505672	Eh
Electronic Energy	-1317.56399655	Eh
One Electron Energy	-2189.95504908	Eh
Two Electron Energy	872.39105253	Eh
Potential Energy	-1369.62716645	Eh
Kinetic Energy	682.68822662	Eh
Virial Ratio	2.00622643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96163	0.75554	-2.20609
y	-1.42359	0.60661	-0.81699
z	0.45032	0.14321	0.59353
μ [Debye]			6.16699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93893983	Eh
Dispersion correction	-0.01093937	Eh
Final Single Point Energy	-686.86954442	Eh
Nuclear Repulsion	630.62505672	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.347934	-1.255818	-0.654168
H	-2.578741	-0.368607	-0.297752
H	-3.170750	-1.705257	-0.865072
H	2.219922	1.121861	0.544498
H	1.233615	-1.432918	-1.463591
H	-1.194391	-1.914465	0.589352
O	-2.484480	1.207960	0.443958
H	-1.910763	1.114133	1.224957
O	1.389436	1.780527	0.728901
H	0.800732	1.369350	1.410636
H	-3.259259	1.705775	0.718411
H	0.816048	1.902734	-0.126383
O	1.821962	-1.754901	-0.763703
H	1.234355	-2.093644	-0.076989
O	3.155289	0.157203	0.342991
H	2.753785	-0.625399	-0.136919
O	-0.456135	-1.978516	1.227572
H	-0.598323	-2.774005	1.746830
O	-0.424292	0.514363	2.249650
H	-0.399086	0.581977	3.208408
H	-0.381760	-0.443638	2.016661
O	-0.275209	-0.570093	-2.385045
H	-0.360601	-0.712182	-3.331509
H	-1.082753	-0.917572	-1.963016
O	-0.104708	1.959384	-1.275857
H	-1.009190	2.091480	-0.964937
H	-0.121708	1.131774	-1.796916
H	3.993627	0.388780	-0.063900

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	0.983589
O1	H3	0.960990
H4	O9	1.075896
H5	O13	0.969365
H6	O17	0.977982
O7	H8	0.973609
O7	H11	0.960951
O9	H10	0.990152
O9	H12	1.036928
O13	H14	0.965197
O15	H28	0.960208
O15	H16	1.001990
O17	H18	0.960546
O19	H20	0.961470
O19	H21	0.986843
O22	H23	0.960872
O22	H24	0.975181
O25	H27	0.978126
O25	H26	0.965509

Total SCF energy

	Value	Units
Total Energy	-686.93904409	Eh
Nuclear Repulsion	630.89605563	Eh
Electronic Energy	-1317.83509972	Eh
One Electron Energy	-2190.49408745	Eh
Two Electron Energy	872.65898773	Eh
Potential Energy	-1369.62916222	Eh
Kinetic Energy	682.69011813	Eh
Virial Ratio	2.00622380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97263	0.75490	-2.21773
y	-1.41183	0.60469	-0.80714
z	0.45802	0.14510	0.60312
μ [Debye]			6.19155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93904409	Eh
Dispersion correction	-0.01094854	Eh
Final Single Point Energy	-686.86956092	Eh
Nuclear Repulsion	630.89605563	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.342597	-1.255236	-0.653152
H	-2.571589	-0.366407	-0.297333
H	-3.166643	-1.700663	-0.868466
H	2.217028	1.120289	0.547065
H	1.224459	-1.426850	-1.464643
H	-1.189356	-1.919549	0.588468
O	-2.485771	1.202239	0.442917
H	-1.908240	1.113752	1.221867
O	1.386981	1.780231	0.730968
H	0.796060	1.368603	1.410943
H	-3.266809	1.687202	0.723382
H	0.818306	1.903890	-0.125918
O	1.815496	-1.751809	-0.768054
H	1.233220	-2.095565	-0.079416
O	3.149761	0.154967	0.343819
H	2.747406	-0.627893	-0.135267
O	-0.455712	-1.979268	1.232426
H	-0.597815	-2.775575	1.750280
O	-0.424093	0.514882	2.250189
H	-0.396009	0.582137	3.208966
H	-0.376513	-0.442964	2.017596
O	-0.276352	-0.567371	-2.380685
H	-0.364495	-0.717117	-3.325786
H	-1.081317	-0.915796	-1.953317
O	-0.095900	1.963594	-1.283525
H	-1.001000	2.111754	-0.982455
H	-0.117967	1.133251	-1.800582
H	3.988174	0.385551	-0.063230

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	0.984409
O1	H3	0.961154
H4	O9	1.076254
H5	O13	0.969618
H6	O17	0.977999
O7	H8	0.973722
O7	H11	0.961182
O9	H10	0.990450
O9	H12	1.035826
O13	H14	0.965109
O15	H28	0.960101
O15	H16	1.002139
O17	H18	0.960453
O19	H20	0.961543
O19	H21	0.986829
O22	H23	0.960942
O22	H24	0.975711
O25	H27	0.978419
O25	H26	0.965298

Total SCF energy

	Value	Units
Total Energy	-686.93905358	Eh
Nuclear Repulsion	631.14556954	Eh
Electronic Energy	-1318.08462313	Eh
One Electron Energy	-2190.99320497	Eh
Two Electron Energy	872.90858184	Eh
Potential Energy	-1369.62896690	Eh
Kinetic Energy	682.68991331	Eh
Virial Ratio	2.00622411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96717	0.75310	-2.21407
y	-1.41729	0.60789	-0.80940
z	0.45646	0.14760	0.60405
μ [Debye]			6.18556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93905358	Eh
Dispersion correction	-0.01095589	Eh
Final Single Point Energy	-686.86957004	Eh
Nuclear Repulsion	631.14556954	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.338375	-1.254017	-0.653293
H	-2.567601	-0.365866	-0.295409
H	-3.161930	-1.698970	-0.871029
H	2.216378	1.119328	0.548017
H	1.219706	-1.425012	-1.464046
H	-1.190797	-1.919042	0.593874
O	-2.487719	1.198884	0.444318
H	-1.911056	1.109321	1.223349
O	1.386613	1.780380	0.731642
H	0.794086	1.368214	1.410257
H	-3.270793	1.679005	0.726158
H	0.820073	1.905366	-0.126106
O	1.813238	-1.751041	-0.770098
H	1.232599	-2.097605	-0.081514
O	3.147528	0.153356	0.344499
H	2.743878	-0.628206	-0.136431
O	-0.454229	-1.980685	1.233949
H	-0.595964	-2.776673	1.753333
O	-0.422768	0.514057	2.249604
H	-0.395385	0.583198	3.208377
H	-0.378019	-0.444194	2.018630
O	-0.277662	-0.566000	-2.379087
H	-0.365630	-0.718394	-3.323828
H	-1.081844	-0.915064	-1.950402
O	-0.090259	1.967072	-1.288574
H	-0.995893	2.124039	-0.994607
H	-0.116205	1.135142	-1.802495
H	3.986758	0.383681	-0.062024

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	0.984600
O1	H3	0.961059
H4	O9	1.076670
H5	O13	0.969608
H6	O17	0.977767
O7	H8	0.973371
O7	H11	0.960809
O9	H10	0.990700
O9	H12	1.035529
O13	H14	0.965089
O15	H28	0.960530
O15	H16	1.002530
O17	H18	0.960961
O19	H20	0.961653
O19	H21	0.986710
O22	H23	0.960988
O22	H24	0.975872
O25	H27	0.978210
O25	H26	0.965002

Total SCF energy

	Value	Units
Total Energy	-686.93901380	Eh
Nuclear Repulsion	631.18479635	Eh
Electronic Energy	-1318.12381015	Eh
One Electron Energy	-2191.07645141	Eh
Two Electron Energy	872.95264126	Eh
Potential Energy	-1369.63034946	Eh
Kinetic Energy	682.69133566	Eh
Virial Ratio	2.00622196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97888	0.75599	-2.22289
y	-1.41672	0.60884	-0.80789
z	0.46147	0.14787	0.60933
μ [Debye]			6.20802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9390138	Eh
Dispersion correction	-0.01095479	Eh
Final Single Point Energy	-686.86958023	Eh
Nuclear Repulsion	631.18479635	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.336201	-1.254093	-0.653490
H	-2.566450	-0.368390	-0.289732
H	-3.159022	-1.699885	-0.871577
H	2.215558	1.117259	0.545656
H	1.218732	-1.423979	-1.463003
H	-1.189629	-1.920363	0.595096
O	-2.491087	1.196421	0.445045
H	-1.911833	1.108980	1.222345
O	1.386402	1.779513	0.731282
H	0.792704	1.366123	1.408421
H	-3.274808	1.673769	0.728701
H	0.820473	1.908594	-0.125793
O	1.813273	-1.752048	-0.770903
H	1.232571	-2.100155	-0.083254
O	3.146518	0.151806	0.345383
H	2.742931	-0.629119	-0.136993
O	-0.454684	-1.981994	1.237049
H	-0.597367	-2.778165	1.756184
O	-0.422934	0.513722	2.249000
H	-0.395126	0.584611	3.207643
H	-0.377289	-0.444751	2.019310
O	-0.277988	-0.564453	-2.377860
H	-0.366081	-0.716675	-3.322553
H	-1.082694	-0.912376	-1.948968
O	-0.086340	1.971274	-1.292787
H	-0.991714	2.134772	-1.004027
H	-0.115486	1.137323	-1.803010
H	3.986313	0.382545	-0.060096

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	0.984786
O1	H3	0.960899
H4	O9	1.077282
H5	O13	0.969593
H6	O17	0.977776
O7	H8	0.973333
O7	H11	0.960490
O9	H10	0.990902
O9	H12	1.035140
O13	H14	0.965015
O15	H28	0.960682
O15	H16	1.002703
O17	H18	0.961118
O19	H20	0.961663
O19	H21	0.986667
O22	H23	0.960925
O22	H24	0.975987
O25	H27	0.978086
O25	H26	0.964270

Total SCF energy

	Value	Units
Total Energy	-686.93891027	Eh
Nuclear Repulsion	631.06358198	Eh
Electronic Energy	-1318.00249225	Eh
One Electron Energy	-2190.83455664	Eh
Two Electron Energy	872.83206439	Eh
Potential Energy	-1369.63245464	Eh
Kinetic Energy	682.69354437	Eh
Virial Ratio	2.00621855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98040	0.75996	-2.22044
y	-1.41195	0.60816	-0.80378
z	0.46209	0.14807	0.61016
μ [Debye]			6.19943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93891027	Eh
Dispersion correction	-0.01094922	Eh
Final Single Point Energy	-686.86958313	Eh
Nuclear Repulsion	631.06358198	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF16_orca
O	-2.336201	-1.254093	-0.653490
H	-2.566450	-0.368390	-0.289732
H	-3.159022	-1.699885	-0.871577
H	2.215558	1.117259	0.545656
H	1.218732	-1.423979	-1.463003
H	-1.189629	-1.920363	0.595096
O	-2.491087	1.196421	0.445045
H	-1.911833	1.108980	1.222345
O	1.386402	1.779513	0.731282
H	0.792704	1.366123	1.408421
H	-3.274808	1.673769	0.728701
H	0.820473	1.908594	-0.125793
O	1.813273	-1.752048	-0.770903
H	1.232571	-2.100155	-0.083254
O	3.146518	0.151806	0.345383
H	2.742931	-0.629119	-0.136993
O	-0.454684	-1.981994	1.237049
H	-0.597367	-2.778165	1.756184
O	-0.422934	0.513722	2.249000
H	-0.395126	0.584611	3.207643
H	-0.377289	-0.444751	2.019310
O	-0.277988	-0.564453	-2.377860
H	-0.366081	-0.716675	-3.322553
H	-1.082694	-0.912376	-1.948968
O	-0.086340	1.971274	-1.292787
H	-0.991714	2.134772	-1.004027
H	-0.115486	1.137323	-1.803010
H	3.986313	0.382545	-0.060096

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	0.984786
O1	H3	0.960899
H4	O9	1.077282
H5	O13	0.969593
H6	O17	0.977776
O7	H8	0.973333
O7	H11	0.960490
O9	H10	0.990902
O9	H12	1.035140
O13	H14	0.965015
O15	H28	0.960682
O15	H16	1.002703
O17	H18	0.961118
O19	H20	0.961663
O19	H21	0.986667
O22	H23	0.960925
O22	H24	0.975987
O25	H27	0.978086
O25	H26	0.964270

Total SCF energy

	Value	Units
Total Energy	-686.93890702	Eh
Nuclear Repulsion	631.06358198	Eh
Electronic Energy	-1318.00248900	Eh
One Electron Energy	-2190.83439935	Eh
Two Electron Energy	872.83191035	Eh
Potential Energy	-1369.63225155	Eh
Kinetic Energy	682.69334452	Eh
Virial Ratio	2.00621884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98040	0.76002	-2.22038
y	-1.41195	0.60812	-0.80383
z	0.46209	0.14806	0.61015
μ [Debye]			6.19933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93890702	Eh
Dispersion correction	-0.01094922	Eh
Final Single Point Energy	-686.86957989	Eh
Nuclear Repulsion	631.06358198	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497544
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