/9H2O/9Agua-solo/basicity/gas CONF137

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.811993	0.203692	-2.326675
H	-2.120640	-0.602347	-2.801342
H	-1.819675	0.912475	-2.976375
H	2.043167	1.609624	0.833835
H	-1.983723	-2.425862	-4.290938
H	2.055303	-1.511669	1.836267
O	-2.866033	0.783244	0.175527
H	-3.565674	1.438076	0.126340
O	1.121489	1.752228	0.317143
H	0.373585	1.608858	0.963233
H	-2.586249	0.588632	-0.739368
H	1.004941	1.006476	-0.395131
O	-2.551578	-2.007525	-3.639675
H	-3.452700	-2.259000	-3.855082
O	3.171539	1.306517	1.581883
H	4.018250	1.551152	1.199361
O	2.974992	-1.245141	2.020750
H	3.231416	-1.638122	2.862340
O	-0.863406	0.914289	1.813851
H	-1.681684	0.920966	1.239137
H	-1.103454	1.283740	2.668621
O	0.291547	-1.590063	1.321272
H	-0.233848	-2.368421	1.518402
H	-0.196641	-0.820639	1.667250
O	0.705742	-0.166984	-1.238653
H	-0.151143	-0.072256	-1.700934
H	0.614850	-0.919288	-0.635199
H	3.195157	0.330229	1.795293

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	0.985023
O1	H3	0.961531
H4	O9	1.066207
H5	O13	0.960005
H6	O17	0.975141
O7	H11	0.976312
O7	H8	0.959543
O9	H10	0.998673
O9	H12	1.037817
O13	H14	0.960032
O15	H28	0.999620
O15	H16	0.960775
O17	H18	0.963567
O19	H20	0.999960
O19	H21	0.961639
O22	H23	0.959553
O22	H24	0.974701
O25	H26	0.978227
O25	H27	0.968700

Total SCF energy

	Value	Units
Total Energy	-686.92838171	Eh
Nuclear Repulsion	589.42996283	Eh
Electronic Energy	-1276.35834454	Eh
One Electron Energy	-2108.77549669	Eh
Two Electron Energy	832.41715215	Eh
Potential Energy	-1369.65699357	Eh
Kinetic Energy	682.72861186	Eh
Virial Ratio	2.00615145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.25210	0.49842	-1.75368
y	-1.04425	0.43555	-0.60870
z	-0.61045	-0.06096	-0.67142
μ [Debye]			5.01753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92838171	Eh
Dispersion correction	-0.00976157	Eh
Final Single Point Energy	-686.86360797	Eh
Nuclear Repulsion	589.42996283	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.810565	0.203353	-2.329317
H	-2.121820	-0.602600	-2.803154
H	-1.817109	0.912314	-2.978517
H	2.045699	1.606844	0.833939
H	-1.987789	-2.426978	-4.290206
H	2.059871	-1.515852	1.836422
O	-2.867878	0.784750	0.173044
H	-3.569224	1.437163	0.125144
O	1.123094	1.751609	0.318678
H	0.375109	1.609820	0.964575
H	-2.591020	0.589014	-0.742229
H	1.002959	1.007835	-0.395873
O	-2.553585	-2.004829	-3.640079
H	-3.454104	-2.259161	-3.852697
O	3.172879	1.305980	1.583745
H	4.019729	1.549580	1.200665
O	2.976927	-1.244804	2.021460
H	3.230551	-1.637486	2.859386
O	-0.866591	0.916173	1.812036
H	-1.687918	0.916027	1.241404
H	-1.104207	1.284687	2.667493
O	0.295943	-1.585146	1.320719
H	-0.227590	-2.366080	1.515081
H	-0.194522	-0.818622	1.669366
O	0.705564	-0.167779	-1.235378
H	-0.149203	-0.072910	-1.701458
H	0.611941	-0.921106	-0.633894
H	3.196414	0.331087	1.800781

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	0.985374
O1	H3	0.961316
H4	O9	1.066607
H5	O13	0.959687
H6	O17	0.974011
O7	H11	0.976057
O7	H8	0.959074
O9	H10	0.998383
O9	H12	1.038371
O13	H14	0.959597
O15	H28	0.999037
O15	H16	0.960857
O17	H18	0.959502
O19	H20	1.000099
O19	H21	0.961286
O22	H23	0.960063
O22	H24	0.974510
O25	H26	0.978191
O25	H27	0.968530

Total SCF energy

	Value	Units
Total Energy	-686.92842711	Eh
Nuclear Repulsion	589.46581364	Eh
Electronic Energy	-1276.39424075	Eh
One Electron Energy	-2108.85483451	Eh
Two Electron Energy	832.46059376	Eh
Potential Energy	-1369.67133147	Eh
Kinetic Energy	682.74290436	Eh
Virial Ratio	2.00613045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26107	0.50253	-1.75854
y	-1.06754	0.43681	-0.63072
z	-0.60913	-0.06035	-0.66947
μ [Debye]			5.04433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92842711	Eh
Dispersion correction	-0.00975898	Eh
Final Single Point Energy	-686.86365656	Eh
Nuclear Repulsion	589.46581364	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.810370	0.203067	-2.333761
H	-2.122664	-0.602280	-2.808626
H	-1.813127	0.912882	-2.981795
H	2.046863	1.607988	0.842575
H	-1.995157	-2.428654	-4.289718
H	2.066498	-1.516685	1.837454
O	-2.873493	0.782595	0.170601
H	-3.577276	1.432124	0.124942
O	1.125953	1.748456	0.321945
H	0.374296	1.609316	0.963493
H	-2.596596	0.590693	-0.745165
H	1.009342	1.002110	-0.391528
O	-2.557740	-2.002382	-3.639685
H	-3.458250	-2.258995	-3.848624
O	3.175937	1.304986	1.587520
H	4.021187	1.551033	1.202355
O	2.982635	-1.246112	2.022892
H	3.231164	-1.638239	2.859693
O	-0.872744	0.914088	1.810462
H	-1.689970	0.925199	1.234043
H	-1.109513	1.286327	2.664227
O	0.302082	-1.583731	1.319968
H	-0.222123	-2.364765	1.513042
H	-0.189034	-0.817327	1.667788
O	0.704863	-0.167618	-1.233037
H	-0.149327	-0.071472	-1.699620
H	0.608738	-0.919564	-0.630398
H	3.201434	0.329844	1.800106

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	0.985702
O1	H3	0.961142
H4	O9	1.067175
H5	O13	0.959557
H6	O17	0.973090
O7	H11	0.975769
O7	H8	0.958793
O9	H10	0.997964
O9	H12	1.039074
O13	H14	0.959387
O15	H28	0.998371
O15	H16	0.960905
O17	H18	0.956957
O19	H20	1.000120
O19	H21	0.961008
O22	H23	0.960251
O22	H24	0.974448
O25	H26	0.978051
O25	H27	0.968420

Total SCF energy

	Value	Units
Total Energy	-686.92842140	Eh
Nuclear Repulsion	589.30743328	Eh
Electronic Energy	-1276.23585468	Eh
One Electron Energy	-2108.53155548	Eh
Two Electron Energy	832.29570080	Eh
Potential Energy	-1369.67897447	Eh
Kinetic Energy	682.75055306	Eh
Virial Ratio	2.00611917

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26446	0.50540	-1.75906
y	-1.05220	0.43071	-0.62149
z	-0.61426	-0.05822	-0.67247
μ [Debye]			5.04070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9284214	Eh
Dispersion correction	-0.00975409	Eh
Final Single Point Energy	-686.86366838	Eh
Nuclear Repulsion	589.30743328	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.809783	0.203524	-2.335631
H	-2.122316	-0.601862	-2.810390
H	-1.811305	0.913156	-2.983878
H	2.048866	1.604775	0.841716
H	-1.998607	-2.429375	-4.289842
H	2.069489	-1.515704	1.836384
O	-2.875081	0.782814	0.168786
H	-3.580255	1.431024	0.123569
O	1.127313	1.747699	0.322671
H	0.375884	1.609581	0.964340
H	-2.597807	0.591709	-0.746960
H	1.007771	1.002568	-0.391987
O	-2.559873	-2.001753	-3.639407
H	-3.460950	-2.258387	-3.846475
O	3.176727	1.305350	1.589255
H	4.021948	1.552011	1.204442
O	2.985975	-1.246610	2.023121
H	3.232751	-1.639324	2.861207
O	-0.874302	0.915280	1.809498
H	-1.692631	0.920972	1.234625
H	-1.111592	1.286764	2.663474
O	0.303578	-1.583091	1.320359
H	-0.220793	-2.364102	1.512519
H	-0.188831	-0.816704	1.666563
O	0.704784	-0.167268	-1.232214
H	-0.149446	-0.072289	-1.698986
H	0.608984	-0.918209	-0.628077
H	3.203124	0.330339	1.802462

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	0.985758
O1	H3	0.961147
H4	O9	1.067284
H5	O13	0.959659
H6	O17	0.973257
O7	H11	0.975701
O7	H8	0.958901
O9	H10	0.997728
O9	H12	1.039349
O13	H14	0.959520
O15	H28	0.998399
O15	H16	0.960896
O17	H18	0.957868
O19	H20	1.000087
O19	H21	0.961032
O22	H23	0.960140
O22	H24	0.974512
O25	H26	0.978062
O25	H27	0.968541

Total SCF energy

	Value	Units
Total Energy	-686.92842961	Eh
Nuclear Repulsion	589.19825584	Eh
Electronic Energy	-1276.12668545	Eh
One Electron Energy	-2108.31529854	Eh
Two Electron Energy	832.18861309	Eh
Potential Energy	-1369.67619798	Eh
Kinetic Energy	682.74776837	Eh
Virial Ratio	2.00612329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27015	0.50802	-1.76213
y	-1.05888	0.43090	-0.62798
z	-0.61306	-0.05791	-0.67096
μ [Debye]			5.05149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92842961	Eh
Dispersion correction	-0.00975134	Eh
Final Single Point Energy	-686.8636862	Eh
Nuclear Repulsion	589.19825584	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.807773	0.204468	-2.338600
H	-2.121622	-0.600946	-2.812514
H	-1.807706	0.913413	-2.987671
H	2.051041	1.602470	0.843599
H	-2.005928	-2.430681	-4.290456
H	2.074470	-1.515070	1.835495
O	-2.878112	0.782348	0.165050
H	-3.585811	1.428101	0.120294
O	1.129620	1.746551	0.324221
H	0.377407	1.610866	0.964874
H	-2.600488	0.591947	-0.750652
H	1.007676	1.001890	-0.391270
O	-2.564394	-2.001087	-3.638694
H	-3.466929	-2.256246	-3.842128
O	3.178367	1.305646	1.591977
H	4.023425	1.553532	1.207576
O	2.991651	-1.247733	2.023371
H	3.237160	-1.640898	2.863464
O	-0.877137	0.915963	1.807065
H	-1.695983	0.917498	1.233173
H	-1.115939	1.285989	2.661366
O	0.305393	-1.580153	1.319226
H	-0.216910	-2.362582	1.510696
H	-0.188148	-0.815801	1.668391
O	0.704561	-0.167181	-1.229855
H	-0.148909	-0.072077	-1.698262
H	0.608074	-0.918178	-0.625452
H	3.206608	0.330841	1.806868

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	0.985793
O1	H3	0.961195
H4	O9	1.067487
H5	O13	0.959807
H6	O17	0.973646
O7	H11	0.975622
O7	H8	0.959082
O9	H10	0.997332
O9	H12	1.039864
O13	H14	0.959719
O15	H28	0.998609
O15	H16	0.960903
O17	H18	0.959484
O19	H20	0.999932
O19	H21	0.961133
O22	H23	0.960029
O22	H24	0.974542
O25	H26	0.978193
O25	H27	0.968818

Total SCF energy

	Value	Units
Total Energy	-686.92845085	Eh
Nuclear Repulsion	589.05862870	Eh
Electronic Energy	-1275.98707956	Eh
One Electron Energy	-2108.04707011	Eh
Two Electron Energy	832.05999055	Eh
Potential Energy	-1369.66823829	Eh
Kinetic Energy	682.73978744	Eh
Virial Ratio	2.00613508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27742	0.51284	-1.76457
y	-1.06629	0.43071	-0.63557
z	-0.60616	-0.05811	-0.66427
μ [Debye]			5.05743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92845085	Eh
Dispersion correction	-0.00974676	Eh
Final Single Point Energy	-686.86370056	Eh
Nuclear Repulsion	589.0586287	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.804689	0.205521	-2.342669
H	-2.120484	-0.599667	-2.815555
H	-1.802509	0.913599	-2.992714
H	2.053839	1.599192	0.846229
H	-2.017683	-2.432771	-4.291657
H	2.082042	-1.515163	1.836751
O	-2.882102	0.780284	0.159772
H	-3.593022	1.422617	0.116022
O	1.132595	1.744764	0.326576
H	0.379509	1.611516	0.965975
H	-2.602608	0.593417	-0.755990
H	1.008075	1.000663	-0.390068
O	-2.571476	-2.000109	-3.637885
H	-3.476043	-2.252727	-3.835667
O	3.180156	1.305608	1.596388
H	4.024721	1.557539	1.213445
O	2.999445	-1.248966	2.025248
H	3.243847	-1.642067	2.866130
O	-0.881502	0.916035	1.804897
H	-1.699022	0.915980	1.229524
H	-1.123588	1.285577	2.658493
O	0.309767	-1.577973	1.320750
H	-0.212085	-2.361509	1.508833
H	-0.188826	-0.814606	1.665062
O	0.704605	-0.166637	-1.227250
H	-0.147972	-0.071271	-1.697377
H	0.606576	-0.916307	-0.621167
H	3.212155	0.330354	1.809063

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	0.985736
O1	H3	0.961217
H4	O9	1.067671
H5	O13	0.959844
H6	O17	0.973663
O7	H11	0.975529
O7	H8	0.959121
O9	H10	0.996857
O9	H12	1.040562
O13	H14	0.959779
O15	H28	0.998687
O15	H16	0.960939
O17	H18	0.959866
O19	H20	0.999696
O19	H21	0.961142
O22	H23	0.960017
O22	H24	0.974615
O25	H26	0.978265
O25	H27	0.968995

Total SCF energy

	Value	Units
Total Energy	-686.92844952	Eh
Nuclear Repulsion	588.83800150	Eh
Electronic Energy	-1275.76645101	Eh
One Electron Energy	-2107.61069138	Eh
Two Electron Energy	831.84424037	Eh
Potential Energy	-1369.66662013	Eh
Kinetic Energy	682.73817062	Eh
Virial Ratio	2.00613746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.28927	0.51886	-1.77041
y	-1.06552	0.42947	-0.63605
z	-0.61147	-0.05589	-0.66737
μ [Debye]			5.07360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92844952	Eh
Dispersion correction	-0.00974047	Eh
Final Single Point Energy	-686.86371223	Eh
Nuclear Repulsion	588.8380015	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.801675	0.206326	-2.345743
H	-2.119267	-0.598598	-2.817588
H	-1.798381	0.913602	-2.996659
H	2.054662	1.599397	0.849817
H	-2.028428	-2.434373	-4.292698
H	2.086473	-1.514423	1.839966
O	-2.884538	0.778035	0.154868
H	-3.597055	1.418459	0.111309
O	1.134285	1.743893	0.328178
H	0.380203	1.611969	0.966208
H	-2.603246	0.593647	-0.760796
H	1.010574	0.998710	-0.388069
O	-2.578227	-1.999284	-3.637269
H	-3.484405	-2.249054	-3.830736
O	3.181108	1.305662	1.599420
H	4.025605	1.559243	1.217439
O	3.004490	-1.249556	2.026200
H	3.250217	-1.642286	2.866347
O	-0.884899	0.914791	1.802920
H	-1.701282	0.915073	1.226472
H	-1.129432	1.283462	2.656196
O	0.311913	-1.576526	1.319164
H	-0.209113	-2.360235	1.508710
H	-0.184951	-0.813447	1.666663
O	0.704958	-0.165974	-1.225673
H	-0.147276	-0.070763	-1.696472
H	0.606992	-0.915313	-0.619154
H	3.214471	0.330458	1.812150

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	0.985599
O1	H3	0.961219
H4	O9	1.067745
H5	O13	0.959775
H6	O17	0.973444
O7	H11	0.975482
O7	H8	0.959021
O9	H10	0.996557
O9	H12	1.040967
O13	H14	0.959673
O15	H28	0.998694
O15	H16	0.960931
O17	H18	0.959409
O19	H20	0.999387
O19	H21	0.961142
O22	H23	0.959998
O22	H24	0.974638
O25	H26	0.978274
O25	H27	0.969005

Total SCF energy

	Value	Units
Total Energy	-686.92845437	Eh
Nuclear Repulsion	588.72611897	Eh
Electronic Energy	-1275.65457333	Eh
One Electron Energy	-2107.38913388	Eh
Two Electron Energy	831.73456055	Eh
Potential Energy	-1369.66758253	Eh
Kinetic Energy	682.73912816	Eh
Virial Ratio	2.00613606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29081	0.52266	-1.76815
y	-1.06253	0.42790	-0.63463
z	-0.60178	-0.05639	-0.65817
μ [Debye]			5.05958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92845437	Eh
Dispersion correction	-0.00973708	Eh
Final Single Point Energy	-686.86372087	Eh
Nuclear Repulsion	588.72611897	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.798488	0.206303	-2.347540
H	-2.118407	-0.598071	-2.818452
H	-1.794659	0.913088	-2.998991
H	2.053841	1.600715	0.852097
H	-2.038365	-2.435749	-4.293818
H	2.090160	-1.516212	1.841336
O	-2.884127	0.775783	0.151192
H	-3.597187	1.415406	0.106873
O	1.134213	1.744516	0.329132
H	0.379529	1.613029	0.966332
H	-2.601567	0.592144	-0.764256
H	1.011418	0.998891	-0.387116
O	-2.584619	-1.998024	-3.637320
H	-3.492100	-2.245403	-3.827068
O	3.180598	1.306073	1.601485
H	4.025234	1.561329	1.220960
O	3.007009	-1.248705	2.028151
H	3.254523	-1.642019	2.866932
O	-0.886160	0.912776	1.802649
H	-1.700521	0.915966	1.223620
H	-1.133205	1.281185	2.655290
O	0.314056	-1.575864	1.321264
H	-0.207083	-2.360219	1.508227
H	-0.184921	-0.813496	1.667193
O	0.706505	-0.165549	-1.224522
H	-0.144946	-0.070215	-1.696846
H	0.608118	-0.915601	-0.618993
H	3.214963	0.330823	1.813365

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	0.985456
O1	H3	0.961222
H4	O9	1.067655
H5	O13	0.959680
H6	O17	0.973176
O7	H11	0.975504
O7	H8	0.958925
O9	H10	0.996424
O9	H12	1.041176
O13	H14	0.959543
O15	H28	0.998592
O15	H16	0.960919
O17	H18	0.958912
O19	H20	0.999234
O19	H21	0.961121
O22	H23	0.960080
O22	H24	0.974602
O25	H26	0.978339
O25	H27	0.968981

Total SCF energy

	Value	Units
Total Energy	-686.92844909	Eh
Nuclear Repulsion	588.67326896	Eh
Electronic Energy	-1275.60171805	Eh
One Electron Energy	-2107.28546933	Eh
Two Electron Energy	831.68375128	Eh
Potential Energy	-1369.66932664	Eh
Kinetic Energy	682.74087755	Eh
Virial Ratio	2.00613347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29483	0.52440	-1.77042
y	-1.06238	0.42841	-0.63398
z	-0.60802	-0.05576	-0.66378
μ [Debye]			5.06891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92844909	Eh
Dispersion correction	-0.00973498	Eh
Final Single Point Energy	-686.8637263	Eh
Nuclear Repulsion	588.67326896	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.795210	0.205656	-2.349848
H	-2.117670	-0.597976	-2.820182
H	-1.790507	0.912311	-3.001450
H	2.053061	1.601647	0.853459
H	-2.049116	-2.437385	-4.295465
H	2.092118	-1.515715	1.844063
O	-2.882708	0.773916	0.147362
H	-3.596544	1.412710	0.102890
O	1.133863	1.745279	0.329942
H	0.379021	1.613650	0.966728
H	-2.598305	0.592435	-0.767997
H	1.011837	0.999343	-0.386290
O	-2.591303	-1.996413	-3.637742
H	-3.500306	-2.241641	-3.823135
O	3.179603	1.306883	1.603702
H	4.024352	1.563993	1.224712
O	3.009148	-1.248149	2.029420
H	3.258288	-1.641579	2.867635
O	-0.887133	0.911299	1.802622
H	-1.700833	0.913046	1.222760
H	-1.136071	1.278977	2.655025
O	0.315773	-1.576268	1.322017
H	-0.205568	-2.360425	1.509080
H	-0.183489	-0.813667	1.667111
O	0.708596	-0.165014	-1.223818
H	-0.142263	-0.070399	-1.697353
H	0.610072	-0.915002	-0.618276
H	3.215147	0.331385	1.814208

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	0.985403
O1	H3	0.961233
H4	O9	1.067532
H5	O13	0.959699
H6	O17	0.973084
O7	H11	0.975552
O7	H8	0.958956
O9	H10	0.996298
O9	H12	1.041297
O13	H14	0.959580
O15	H28	0.998585
O15	H16	0.960906
O17	H18	0.958886
O19	H20	0.999175
O19	H21	0.961118
O22	H23	0.960048
O22	H24	0.974635
O25	H26	0.978340
O25	H27	0.968953

Total SCF energy

	Value	Units
Total Energy	-686.92844758	Eh
Nuclear Repulsion	588.61794383	Eh
Electronic Energy	-1275.54639141	Eh
One Electron Energy	-2107.17570965	Eh
Two Electron Energy	831.62931825	Eh
Potential Energy	-1369.66960479	Eh
Kinetic Energy	682.74115721	Eh
Virial Ratio	2.00613306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29901	0.52536	-1.77366
y	-1.06208	0.42851	-0.63357
z	-0.60587	-0.05634	-0.66221
μ [Debye]			5.07456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92844758	Eh
Dispersion correction	-0.00973354	Eh
Final Single Point Energy	-686.8637307	Eh
Nuclear Repulsion	588.61794383	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF137_orca
O	-1.795210	0.205656	-2.349848
H	-2.117670	-0.597976	-2.820182
H	-1.790507	0.912311	-3.001450
H	2.053061	1.601647	0.853459
H	-2.049116	-2.437385	-4.295465
H	2.092118	-1.515715	1.844063
O	-2.882708	0.773916	0.147362
H	-3.596544	1.412710	0.102890
O	1.133863	1.745279	0.329942
H	0.379021	1.613650	0.966728
H	-2.598305	0.592435	-0.767997
H	1.011837	0.999343	-0.386290
O	-2.591303	-1.996413	-3.637742
H	-3.500306	-2.241641	-3.823135
O	3.179603	1.306883	1.603702
H	4.024352	1.563993	1.224712
O	3.009148	-1.248149	2.029420
H	3.258288	-1.641579	2.867635
O	-0.887133	0.911299	1.802622
H	-1.700833	0.913046	1.222760
H	-1.136071	1.278977	2.655025
O	0.315773	-1.576268	1.322017
H	-0.205568	-2.360425	1.509080
H	-0.183489	-0.813667	1.667111
O	0.708596	-0.165014	-1.223818
H	-0.142263	-0.070399	-1.697353
H	0.610072	-0.915002	-0.618276
H	3.215147	0.331385	1.814208

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	0.985403
O1	H3	0.961233
H4	O9	1.067532
H5	O13	0.959699
H6	O17	0.973084
O7	H11	0.975552
O7	H8	0.958956
O9	H10	0.996298
O9	H12	1.041297
O13	H14	0.959580
O15	H28	0.998585
O15	H16	0.960906
O17	H18	0.958886
O19	H20	0.999175
O19	H21	0.961118
O22	H23	0.960048
O22	H24	0.974635
O25	H26	0.978340
O25	H27	0.968953

Total SCF energy

	Value	Units
Total Energy	-686.92844925	Eh
Nuclear Repulsion	588.61794383	Eh
Electronic Energy	-1275.54639308	Eh
One Electron Energy	-2107.17577828	Eh
Two Electron Energy	831.62938521	Eh
Potential Energy	-1369.66971098	Eh
Kinetic Energy	682.74126173	Eh
Virial Ratio	2.00613291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29901	0.52539	-1.77362
y	-1.06208	0.42850	-0.63358
z	-0.60587	-0.05635	-0.66222
μ [Debye]			5.07450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92844925	Eh
Dispersion correction	-0.00973354	Eh
Final Single Point Energy	-686.86373237	Eh
Nuclear Repulsion	588.61794383	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF137_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497518
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