/9H2O/9Agua-solo/basicity/water CONF40

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.167039	-1.213437	-0.663323
H	-2.422650	-0.339697	-0.279780
H	-2.984510	-1.651970	-0.919281
H	2.036958	1.055137	0.513996
H	1.064938	-2.097353	0.008979
H	-1.111805	-1.846860	0.578964
O	-2.544996	1.218758	0.439059
H	-1.983247	1.720327	-0.165892
O	1.258129	1.708397	0.767445
H	0.637444	1.220667	1.417950
H	-1.981246	1.075221	1.213931
H	0.713922	1.878472	-0.085076
O	1.681715	-1.942455	-0.727912
H	1.125552	-1.509627	-1.401298
O	3.076986	0.131958	0.121884
H	3.551892	-0.141899	0.914798
O	-0.392184	-1.984539	1.234762
H	-0.677342	-2.714418	1.793206
O	-0.372281	0.472582	2.283942
H	-0.151592	0.478296	3.221925
H	-0.362916	-0.475276	1.997801
O	-0.156509	-0.477337	-2.309812
H	-0.953082	-0.805165	-1.833792
H	-0.335428	-0.607797	-3.246881
O	-0.157054	2.022761	-1.322544
H	0.210233	2.656475	-1.948722
H	-0.136815	1.144461	-1.775714
H	2.597038	-0.683509	-0.196680

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	0.962333
O1	H2	0.987858
H4	O9	1.047645
H5	O13	0.973353
H6	O17	0.983301
O7	H11	0.968939
O7	H8	0.965971
O9	H10	1.022882
O9	H12	1.025611
O13	H14	0.974734
O15	H16	0.963974
O15	H28	0.998409
O17	H18	0.962236
O19	H21	0.990151
O19	H20	0.963612
O22	H23	0.984172
O22	H24	0.962876
O25	H26	0.963635
O25	H27	0.988526

Solvation input


CPCM Dielectric	-0.13925979Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05397669	Eh
Nuclear Repulsion	639.78743993	Eh
Electronic Energy	-1326.84141662	Eh
One Electron Energy	-2206.83370675	Eh
Two Electron Energy	879.99229013	Eh
Potential Energy	-1369.65105533	Eh
Kinetic Energy	682.59707864	Eh
Virial Ratio	2.00652932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35778	0.27115	-1.08663
y	-1.24981	0.53176	-0.71805
z	0.14976	0.28496	0.43473
μ [Debye]			3.49009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05397669	Eh
Dispersion correction	-0.01149844	Eh
Final Single Point Energy	-686.98062785	Eh
CPCM Dielectric	-0.13925979	Eh
Nuclear Repulsion	639.78743993	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.167329	-1.214001	-0.662735
H	-2.423182	-0.339410	-0.280959
H	-2.985028	-1.653866	-0.916665
H	2.036084	1.053439	0.514708
H	1.063384	-2.095663	0.007371
H	-1.109385	-1.847657	0.579104
O	-2.545629	1.219374	0.437362
H	-1.982391	1.720348	-0.167049
O	1.258754	1.708572	0.767825
H	0.637224	1.223243	1.419231
H	-1.981823	1.077420	1.212765
H	0.714271	1.879084	-0.084397
O	1.681001	-1.943906	-0.729446
H	1.125718	-1.510021	-1.403138
O	3.077250	0.130602	0.123962
H	3.550089	-0.144646	0.917561
O	-0.389654	-1.984626	1.234843
H	-0.674929	-2.715557	1.792989
O	-0.373168	0.473292	2.284081
H	-0.153890	0.480732	3.222367
H	-0.358604	-0.474612	1.998743
O	-0.157391	-0.477308	-2.312017
H	-0.951907	-0.807865	-1.834407
H	-0.339274	-0.605607	-3.248774
O	-0.156922	2.022194	-1.321712
H	0.208216	2.657774	-1.947294
H	-0.134690	1.144728	-1.776197
H	2.597335	-0.683869	-0.196240

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	0.962597
O1	H2	0.987989
H4	O9	1.047621
H5	O13	0.973335
H6	O17	0.983243
O7	H11	0.969164
O7	H8	0.966191
O9	H10	1.022826
O9	H12	1.025582
O13	H14	0.974913
O15	H16	0.963918
O15	H28	0.998104
O17	H18	0.962896
O19	H21	0.990026
O19	H20	0.963597
O22	H23	0.984193
O22	H24	0.962837
O25	H26	0.963660
O25	H27	0.988432

Solvation input


CPCM Dielectric	-0.13931149Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05390058	Eh
Nuclear Repulsion	639.68027195	Eh
Electronic Energy	-1326.73417252	Eh
One Electron Energy	-2206.61993689	Eh
Two Electron Energy	879.88576437	Eh
Potential Energy	-1369.64623235	Eh
Kinetic Energy	682.59233177	Eh
Virial Ratio	2.00653621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35814	0.27286	-1.08528
y	-1.24338	0.53426	-0.70911
z	0.15316	0.28665	0.43981
μ [Debye]			3.47967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05390058	Eh
Dispersion correction	-0.01149503	Eh
Final Single Point Energy	-686.98056399	Eh
CPCM Dielectric	-0.13931149	Eh
Nuclear Repulsion	639.68027195	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.167459	-1.215807	-0.661443
H	-2.423869	-0.341641	-0.278586
H	-2.985429	-1.656993	-0.913350
H	2.037420	1.054619	0.514236
H	1.061209	-2.097606	0.002971
H	-1.103733	-1.848640	0.579862
O	-2.546945	1.220699	0.433646
H	-1.981678	1.720658	-0.170258
O	1.259863	1.708737	0.768681
H	0.639356	1.222309	1.419777
H	-1.982062	1.080336	1.208903
H	0.714494	1.879831	-0.082835
O	1.680005	-1.945711	-0.732953
H	1.124348	-1.511760	-1.406449
O	3.077567	0.127781	0.128347
H	3.548223	-0.148059	0.922990
O	-0.382817	-1.983824	1.234506
H	-0.666965	-2.716802	1.791915
O	-0.374383	0.476462	2.285778
H	-0.154581	0.483796	3.223888
H	-0.363574	-0.471519	2.001312
O	-0.159497	-0.476961	-2.315031
H	-0.955050	-0.805483	-1.838052
H	-0.342125	-0.604007	-3.251817
O	-0.156350	2.022779	-1.320306
H	0.208322	2.658430	-1.946058
H	-0.137206	1.146029	-1.776082
H	2.596911	-0.685521	-0.191645

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	0.962900
O1	H2	0.988176
H4	O9	1.047477
H5	O13	0.973429
H6	O17	0.983134
O7	H11	0.969442
O7	H8	0.966533
O9	H10	1.022530
O9	H12	1.025563
O13	H14	0.975021
O15	H16	0.963879
O15	H28	0.997439
O17	H18	0.963692
O19	H21	0.989801
O19	H20	0.963544
O22	H23	0.984043
O22	H24	0.962840
O25	H26	0.963641
O25	H27	0.988326

Solvation input


CPCM Dielectric	-0.13943234Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05391890	Eh
Nuclear Repulsion	639.47416662	Eh
Electronic Energy	-1326.52808551	Eh
One Electron Energy	-2206.21147886	Eh
Two Electron Energy	879.68339335	Eh
Potential Energy	-1369.64243368	Eh
Kinetic Energy	682.58851478	Eh
Virial Ratio	2.00654187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36616	0.27547	-1.09069
y	-1.24332	0.53902	-0.70430
z	0.15563	0.28965	0.44528
μ [Debye]			3.48878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0539189	Eh
Dispersion correction	-0.01148743	Eh
Final Single Point Energy	-686.98061907	Eh
CPCM Dielectric	-0.13943234	Eh
Nuclear Repulsion	639.47416662	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.167421	-1.217453	-0.659786
H	-2.423203	-0.342117	-0.279478
H	-2.985531	-1.657750	-0.912147
H	2.035804	1.051483	0.519662
H	1.061311	-2.099079	0.001102
H	-1.100891	-1.847812	0.581700
O	-2.547372	1.221438	0.431127
H	-1.981524	1.721295	-0.172346
O	1.260034	1.709186	0.769505
H	0.636991	1.227216	1.421254
H	-1.982513	1.080692	1.206187
H	0.716736	1.878157	-0.083781
O	1.679452	-1.946953	-0.735583
H	1.123078	-1.512985	-1.408253
O	3.076718	0.126294	0.131323
H	3.547537	-0.151978	0.925090
O	-0.378189	-1.983902	1.234028
H	-0.662176	-2.716258	1.791706
O	-0.375983	0.478024	2.286443
H	-0.156771	0.485853	3.224716
H	-0.359932	-0.469512	2.001479
O	-0.161914	-0.475808	-2.316746
H	-0.956842	-0.805342	-1.839769
H	-0.344419	-0.603657	-3.253497
O	-0.156842	2.023452	-1.319119
H	0.207704	2.659107	-1.944923
H	-0.138157	1.146920	-1.775118
H	2.598256	-0.686404	-0.192815

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	0.962731
O1	H2	0.988065
H4	O9	1.047289
H5	O13	0.973625
H6	O17	0.983031
O7	H11	0.969326
O7	H8	0.966551
O9	H10	1.022377
O9	H12	1.025583
O13	H14	0.974867
O15	H16	0.963936
O15	H28	0.997231
O17	H18	0.963327
O19	H21	0.989589
O19	H20	0.963572
O22	H23	0.983875
O22	H24	0.962889
O25	H26	0.963629
O25	H27	0.988227

Solvation input


CPCM Dielectric	-0.13944954Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05396364	Eh
Nuclear Repulsion	639.38853770	Eh
Electronic Energy	-1326.44250134	Eh
One Electron Energy	-2206.03905268	Eh
Two Electron Energy	879.59655134	Eh
Potential Energy	-1369.64485315	Eh
Kinetic Energy	682.59088951	Eh
Virial Ratio	2.00653843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36234	0.27846	-1.08388
y	-1.24366	0.54281	-0.70085
z	0.15573	0.29181	0.44754
μ [Debye]			3.47240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05396364	Eh
Dispersion correction	-0.01148434	Eh
Final Single Point Energy	-686.98068251	Eh
CPCM Dielectric	-0.13944954	Eh
Nuclear Repulsion	639.3885377	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.167240	-1.218127	-0.658957
H	-2.422765	-0.342313	-0.280317
H	-2.985292	-1.658576	-0.910217
H	2.036818	1.053025	0.518445
H	1.060665	-2.098480	-0.000080
H	-1.098184	-1.848220	0.580835
O	-2.546904	1.221840	0.429415
H	-1.980857	1.720273	-0.174828
O	1.260365	1.709047	0.770287
H	0.638759	1.224717	1.421433
H	-1.983664	1.082267	1.205581
H	0.715595	1.879345	-0.081887
O	1.678966	-1.949013	-0.737334
H	1.124805	-1.512798	-1.410111
O	3.075915	0.123991	0.132491
H	3.545157	-0.154048	0.927351
O	-0.376522	-1.982615	1.234544
H	-0.659029	-2.715757	1.790813
O	-0.377223	0.479672	2.286857
H	-0.159219	0.488700	3.225459
H	-0.358908	-0.467871	2.002963
O	-0.163525	-0.475144	-2.318391
H	-0.955921	-0.807848	-1.839585
H	-0.348560	-0.601446	-3.254893
O	-0.157424	2.022904	-1.318068
H	0.205594	2.660228	-1.943127
H	-0.134890	1.146734	-1.774391
H	2.597379	-0.688397	-0.192308

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	0.962463
O1	H2	0.987781
H4	O9	1.047219
H5	O13	0.973745
H6	O17	0.982951
O7	H11	0.969099
O7	H8	0.966413
O9	H12	1.025659
O9	H10	1.022233
O13	H14	0.974683
O15	H16	0.964000
O15	H28	0.997229
O17	H18	0.962675
O19	H20	0.963629
O19	H21	0.989328
O22	H23	0.983788
O22	H24	0.962926
O25	H27	0.988136
O25	H26	0.963671

Solvation input


CPCM Dielectric	-0.13941395Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05395133	Eh
Nuclear Repulsion	639.37146499	Eh
Electronic Energy	-1326.42541632	Eh
One Electron Energy	-2206.00128943	Eh
Two Electron Energy	879.57587311	Eh
Potential Energy	-1369.64775785	Eh
Kinetic Energy	682.59380652	Eh
Virial Ratio	2.00653411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35704	0.28047	-1.07657
y	-1.23924	0.54508	-0.69416
z	0.15664	0.29335	0.44998
μ [Debye]			3.45099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05395133	Eh
Dispersion correction	-0.01148383	Eh
Final Single Point Energy	-686.98067499	Eh
CPCM Dielectric	-0.13941395	Eh
Nuclear Repulsion	639.37146499	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.166843	-1.218348	-0.659308
H	-2.423263	-0.343420	-0.279341
H	-2.984737	-1.660615	-0.908306
H	2.036066	1.050515	0.519619
H	1.060721	-2.098816	-0.001178
H	-1.097982	-1.847458	0.581400
O	-2.546896	1.222031	0.428247
H	-1.980616	1.719580	-0.176535
O	1.261316	1.708790	0.770547
H	0.638425	1.227257	1.422652
H	-1.984502	1.083341	1.205230
H	0.716629	1.879301	-0.081574
O	1.679375	-1.949625	-0.738107
H	1.125718	-1.514310	-1.411795
O	3.076122	0.122787	0.133339
H	3.543570	-0.156102	0.928898
O	-0.375096	-1.981467	1.233821
H	-0.655478	-2.715703	1.790162
O	-0.377494	0.480747	2.287324
H	-0.159869	0.489739	3.225993
H	-0.359736	-0.466772	2.003636
O	-0.163432	-0.475094	-2.318975
H	-0.956427	-0.806326	-1.840227
H	-0.349363	-0.599506	-3.255522
O	-0.156402	2.022816	-1.317433
H	0.205649	2.660188	-1.943000
H	-0.138470	1.147229	-1.775197
H	2.596814	-0.688721	-0.192311

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	0.962575
O1	H2	0.987737
H4	O9	1.047153
H5	O13	0.973681
H6	O17	0.982942
O7	H11	0.969136
O7	H8	0.966431
O9	H12	1.025606
O9	H10	1.022305
O13	H14	0.974623
O15	H16	0.963951
O15	H28	0.997161
O17	H18	0.962929
O19	H20	0.963608
O19	H21	0.989235
O22	H23	0.983746
O22	H24	0.962896
O25	H27	0.988191
O25	H26	0.963669

Solvation input


CPCM Dielectric	-0.13941896Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05387715	Eh
Nuclear Repulsion	639.35141095	Eh
Electronic Energy	-1326.40528810	Eh
One Electron Energy	-2205.96496151	Eh
Two Electron Energy	879.55967341	Eh
Potential Energy	-1369.64663876	Eh
Kinetic Energy	682.59276162	Eh
Virial Ratio	2.00653554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36803	0.28018	-1.08785
y	-1.23949	0.54575	-0.69375
z	0.16028	0.29452	0.45480
μ [Debye]			3.47730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05387715	Eh
Dispersion correction	-0.01148221	Eh
Final Single Point Energy	-686.98060975	Eh
CPCM Dielectric	-0.13941896	Eh
Nuclear Repulsion	639.35141095	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.166489	-1.219674	-0.657998
H	-2.422504	-0.343348	-0.280742
H	-2.984677	-1.661968	-0.906438
H	2.036120	1.050300	0.520573
H	1.061001	-2.100243	-0.003025
H	-1.095904	-1.846277	0.582588
O	-2.547216	1.222902	0.426101
H	-1.979875	1.719944	-0.178284
O	1.261456	1.708857	0.770849
H	0.638311	1.227991	1.423114
H	-1.985243	1.083588	1.203351
H	0.717074	1.878559	-0.081612
O	1.679327	-1.950542	-0.740159
H	1.125195	-1.515023	-1.413212
O	3.075674	0.120980	0.135728
H	3.541563	-0.159561	0.931572
O	-0.371624	-1.980721	1.233383
H	-0.651090	-2.715561	1.789953
O	-0.378539	0.482271	2.288022
H	-0.161157	0.491906	3.226722
H	-0.359740	-0.465311	2.004743
O	-0.164979	-0.474306	-2.320306
H	-0.957583	-0.805843	-1.841200
H	-0.351699	-0.598114	-3.256732
O	-0.157304	2.022526	-1.316456
H	0.203739	2.661138	-1.941345
H	-0.137080	1.147311	-1.774792
H	2.596956	-0.689778	-0.192294

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	0.962693
O1	H2	0.987832
H4	O9	1.047110
H5	O13	0.973706
H6	O17	0.982950
O7	H11	0.969195
O7	H8	0.966544
O9	H12	1.025593
O9	H10	1.022248
O13	H14	0.974546
O15	H16	0.963911
O15	H28	0.997045
O17	H18	0.963256
O19	H20	0.963590
O19	H21	0.989198
O22	H23	0.983707
O22	H24	0.962853
O25	H27	0.988171
O25	H26	0.963672

Solvation input


CPCM Dielectric	-0.13944986Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05391587	Eh
Nuclear Repulsion	639.30816292	Eh
Electronic Energy	-1326.36207879	Eh
One Electron Energy	-2205.87884677	Eh
Two Electron Energy	879.51676797	Eh
Potential Energy	-1369.64545493	Eh
Kinetic Energy	682.59153906	Eh
Virial Ratio	2.00653740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36722	0.28154	-1.08568
y	-1.23864	0.54699	-0.69165
z	0.16106	0.29520	0.45626
μ [Debye]			3.47144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05391587	Eh
Dispersion correction	-0.01148088	Eh
Final Single Point Energy	-686.98064713	Eh
CPCM Dielectric	-0.13944986	Eh
Nuclear Repulsion	639.30816292	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.165816	-1.220895	-0.656836
H	-2.421880	-0.344779	-0.279227
H	-2.984097	-1.663594	-0.904221
H	2.035783	1.048837	0.522216
H	1.060536	-2.100149	-0.005292
H	-1.091964	-1.846233	0.581924
O	-2.547288	1.223678	0.423176
H	-1.978958	1.719217	-0.181608
O	1.261907	1.708547	0.771536
H	0.637974	1.229080	1.423960
H	-1.986284	1.085880	1.201351
H	0.717978	1.877866	-0.081314
O	1.679113	-1.952423	-0.742739
H	1.126039	-1.515563	-1.415654
O	3.074719	0.118091	0.138106
H	3.539544	-0.163362	0.934235
O	-0.368054	-1.979168	1.233454
H	-0.646208	-2.715083	1.789229
O	-0.380301	0.484493	2.288752
H	-0.163898	0.494996	3.227680
H	-0.358395	-0.463025	2.005759
O	-0.166793	-0.472574	-2.321897
H	-0.957701	-0.806725	-1.841893
H	-0.355029	-0.595359	-3.258152
O	-0.157804	2.022911	-1.314988
H	0.202543	2.661722	-1.940026
H	-0.138842	1.147923	-1.773858
H	2.596751	-0.692374	-0.191466

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	0.962687
O1	H2	0.987794
H4	O9	1.047025
H5	O13	0.973801
H6	O17	0.982959
O7	H11	0.969159
O7	H8	0.966603
O9	H12	1.025612
O9	H10	1.022173
O13	H14	0.974450
O15	H16	0.963898
O15	H28	0.996958
O17	H18	0.963237
O19	H20	0.963601
O19	H21	0.989118
O22	H23	0.983665
O22	H24	0.962851
O25	H27	0.988193
O25	H26	0.963640

Solvation input


CPCM Dielectric	-0.13947890Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05391411	Eh
Nuclear Repulsion	639.27627884	Eh
Electronic Energy	-1326.33019295	Eh
One Electron Energy	-2205.81242163	Eh
Two Electron Energy	879.48222868	Eh
Potential Energy	-1369.64515652	Eh
Kinetic Energy	682.59124241	Eh
Virial Ratio	2.00653784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36573	0.28292	-1.08281
y	-1.23963	0.54813	-0.69150
z	0.16269	0.29635	0.45905
μ [Debye]			3.46784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05391411	Eh
Dispersion correction	-0.01148013	Eh
Final Single Point Energy	-686.98064595	Eh
CPCM Dielectric	-0.1394789	Eh
Nuclear Repulsion	639.27627884	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.165311	-1.220770	-0.656627
H	-2.421923	-0.344375	-0.280211
H	-2.983203	-1.664182	-0.903642
H	2.035442	1.048135	0.521859
H	1.060774	-2.099882	-0.005296
H	-1.092936	-1.845465	0.582688
O	-2.547047	1.223348	0.423098
H	-1.979075	1.719079	-0.181746
O	1.262008	1.708185	0.771676
H	0.638109	1.228858	1.424269
H	-1.986364	1.085910	1.201451
H	0.717487	1.878352	-0.080668
O	1.679506	-1.952346	-0.742656
H	1.126623	-1.516261	-1.416178
O	3.074660	0.117865	0.137767
H	3.538685	-0.163871	0.934313
O	-0.368222	-1.978586	1.233315
H	-0.645343	-2.714489	1.789128
O	-0.380277	0.484590	2.288693
H	-0.164149	0.494863	3.227696
H	-0.358893	-0.462884	2.005566
O	-0.166475	-0.472790	-2.321559
H	-0.957841	-0.805796	-1.841553
H	-0.355181	-0.594587	-3.257881
O	-0.157637	2.022346	-1.314982
H	0.201880	2.661679	-1.939989
H	-0.138172	1.147405	-1.774038
H	2.596432	-0.692407	-0.192262

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	0.962589
O1	H2	0.987728
H4	O9	1.047031
H5	O13	0.973805
H6	O17	0.982979
O7	H11	0.969066
O7	H8	0.966529
O9	H12	1.025646
O9	H10	1.022195
O13	H14	0.974413
O15	H16	0.963940
O15	H28	0.997077
O17	H18	0.962952
O19	H20	0.963610
O19	H21	0.989103
O22	H23	0.983646
O22	H24	0.962883
O25	H27	0.988247
O25	H26	0.963656

Solvation input


CPCM Dielectric	-0.13944677Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05393716	Eh
Nuclear Repulsion	639.33234429	Eh
Electronic Energy	-1326.38628146	Eh
One Electron Energy	-2205.92537019	Eh
Two Electron Energy	879.53908874	Eh
Potential Energy	-1369.64711558	Eh
Kinetic Energy	682.59317842	Eh
Virial Ratio	2.00653502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36966	0.28236	-1.08730
y	-1.23754	0.54793	-0.68962
z	0.16230	0.29623	0.45853
μ [Debye]			3.47404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05393716	Eh
Dispersion correction	-0.01148171	Eh
Final Single Point Energy	-686.98065878	Eh
CPCM Dielectric	-0.13944677	Eh
Nuclear Repulsion	639.33234429	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF40_orca
O	-2.165311	-1.220770	-0.656627
H	-2.421923	-0.344375	-0.280211
H	-2.983203	-1.664182	-0.903642
H	2.035442	1.048135	0.521859
H	1.060774	-2.099882	-0.005296
H	-1.092936	-1.845465	0.582688
O	-2.547047	1.223348	0.423098
H	-1.979075	1.719079	-0.181746
O	1.262008	1.708185	0.771676
H	0.638109	1.228858	1.424269
H	-1.986364	1.085910	1.201451
H	0.717487	1.878352	-0.080668
O	1.679506	-1.952346	-0.742656
H	1.126623	-1.516261	-1.416178
O	3.074660	0.117865	0.137767
H	3.538685	-0.163871	0.934313
O	-0.368222	-1.978586	1.233315
H	-0.645343	-2.714489	1.789128
O	-0.380277	0.484590	2.288693
H	-0.164149	0.494863	3.227696
H	-0.358893	-0.462884	2.005566
O	-0.166475	-0.472790	-2.321559
H	-0.957841	-0.805796	-1.841553
H	-0.355181	-0.594587	-3.257881
O	-0.157637	2.022346	-1.314982
H	0.201880	2.661679	-1.939989
H	-0.138172	1.147405	-1.774038
H	2.596432	-0.692407	-0.192262

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	0.962589
O1	H2	0.987728
H4	O9	1.047031
H5	O13	0.973805
H6	O17	0.982979
O7	H11	0.969066
O7	H8	0.966529
O9	H12	1.025646
O9	H10	1.022195
O13	H14	0.974413
O15	H16	0.963940
O15	H28	0.997077
O17	H18	0.962952
O19	H20	0.963610
O19	H21	0.989103
O22	H23	0.983646
O22	H24	0.962883
O25	H27	0.988247
O25	H26	0.963656

Solvation input


CPCM Dielectric	-0.13944818Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05391636	Eh
Nuclear Repulsion	639.33234429	Eh
Electronic Energy	-1326.38626065	Eh
One Electron Energy	-2205.92507680	Eh
Two Electron Energy	879.53881615	Eh
Potential Energy	-1369.64670495	Eh
Kinetic Energy	682.59278860	Eh
Virial Ratio	2.00653556

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36966	0.28246	-1.08721
y	-1.23754	0.54770	-0.68984
z	0.16230	0.29622	0.45852
μ [Debye]			3.47413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05391636	Eh
Dispersion correction	-0.01148171	Eh
Final Single Point Energy	-686.98063797	Eh
CPCM Dielectric	-0.13944818	Eh
Nuclear Repulsion	639.33234429	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497434
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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