/9H2O/9Agua-solo/basicity/water CONF153

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.042740	2.674158	-1.421874
H	-1.805032	3.606979	-1.446073
H	-1.301513	2.228626	-1.862240
H	0.919961	1.569172	-0.850056
H	0.940299	-2.500689	0.828689
H	-0.192067	-2.637766	2.899949
O	-1.900287	-0.858659	0.655912
H	-2.839527	-1.062735	0.707393
O	1.136315	1.810406	0.118903
H	1.763242	1.081476	0.501082
H	-1.450889	-1.530963	1.205889
H	0.210056	1.773000	0.596869
O	1.579018	-2.227399	0.137430
H	2.158857	-2.984204	0.001323
O	-1.196807	1.759874	1.042087
H	-1.616711	2.151400	0.243247
O	-0.392078	-2.769260	1.966736
H	-0.757556	-3.658948	1.908914
O	2.705013	0.042083	0.988454
H	2.335351	-0.829990	0.707782
H	2.680951	0.032884	1.950711
O	0.328537	1.162557	-2.208935
H	0.959044	1.190586	-2.937040
H	0.076438	0.204900	-2.084772
O	-0.392094	-1.321114	-1.692059
H	0.366966	-1.696465	-1.210949
H	-1.046299	-1.171758	-0.984020
H	-1.466751	0.815704	1.007346

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	0.962936
O1	H3	0.970484
H4	O9	1.021707
H5	O13	0.980045
H6	O17	0.963422
O7	H11	0.977970
O7	H8	0.962533
O9	H10	1.034619
O9	H12	1.042980
O13	H14	0.963064
O15	H16	0.983747
O15	H28	0.982616
O17	H18	0.963567
O19	H20	0.987896
O19	H21	0.962602
O22	H24	0.998037
O22	H23	0.963567
O25	H27	0.975505
O25	H26	0.973924

Solvation input


CPCM Dielectric	-0.14863332Eh
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	-687.04755456	Eh
Nuclear Repulsion	620.59364540	Eh
Electronic Energy	-1307.64119996	Eh
One Electron Energy	-2169.36039123	Eh
Two Electron Energy	861.71919127	Eh
Potential Energy	-1369.66152295	Eh
Kinetic Energy	682.61396839	Eh
Virial Ratio	2.00649501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.25191	0.50228	0.75419
y	-3.30422	-0.09599	-3.40021
z	1.70131	0.45438	2.15569
μ [Debye]			10.41121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04755456	Eh
Dispersion correction	-0.01082031	Eh
Final Single Point Energy	-686.97704969	Eh
CPCM Dielectric	-0.14863332	Eh
Nuclear Repulsion	620.5936454	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.042251	2.675551	-1.421663
H	-1.801657	3.606889	-1.449979
H	-1.304850	2.225751	-1.864451
H	0.920804	1.570180	-0.848867
H	0.940703	-2.500949	0.829928
H	-0.184702	-2.634512	2.897084
O	-1.901313	-0.859204	0.655162
H	-2.840035	-1.065027	0.710931
O	1.137306	1.809209	0.120687
H	1.760189	1.076481	0.501854
H	-1.448465	-1.528691	1.206059
H	0.210133	1.777617	0.597726
O	1.577861	-2.227389	0.137153
H	2.158218	-2.983650	0.000567
O	-1.197385	1.758412	1.041337
H	-1.615400	2.154019	0.243597
O	-0.393313	-2.769516	1.965929
H	-0.757463	-3.660160	1.914197
O	2.706440	0.042996	0.992342
H	2.346752	-0.829740	0.697321
H	2.667373	0.024786	1.955340
O	0.329798	1.163665	-2.207447
H	0.959084	1.189561	-2.936590
H	0.071859	0.207136	-2.084630
O	-0.392748	-1.319688	-1.691783
H	0.368481	-1.693441	-1.212372
H	-1.045556	-1.171530	-0.982180
H	-1.470173	0.815101	1.003443

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	0.962329
O1	H3	0.970640
H4	O9	1.021784
H5	O13	0.980175
H6	O17	0.963740
O7	H11	0.978147
O7	H8	0.962638
O9	H10	1.034486
O9	H12	1.043175
O13	H14	0.963016
O15	H16	0.983682
O15	H28	0.982693
O17	H18	0.963602
O19	H20	0.988980
O19	H21	0.963962
O22	H24	0.998281
O22	H23	0.963494
O25	H27	0.975523
O25	H26	0.974164

Solvation input


CPCM Dielectric	-0.14862273Eh
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	-687.04756577	Eh
Nuclear Repulsion	620.57695215	Eh
Electronic Energy	-1307.62451792	Eh
One Electron Energy	-2169.32730164	Eh
Two Electron Energy	861.70278372	Eh
Potential Energy	-1369.65561159	Eh
Kinetic Energy	682.60804582	Eh
Virial Ratio	2.00650376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.25314	0.50131	0.75445
y	-3.30780	-0.09802	-3.40581
z	1.68828	0.45550	2.14378
μ [Debye]			10.40727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04756577	Eh
Dispersion correction	-0.01082136	Eh
Final Single Point Energy	-686.97704918	Eh
CPCM Dielectric	-0.14862273	Eh
Nuclear Repulsion	620.57695215	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.042173	2.676890	-1.423285
H	-1.799621	3.607576	-1.452204
H	-1.305348	2.225150	-1.864988
H	0.922747	1.566389	-0.847608
H	0.940322	-2.502930	0.826299
H	-0.177419	-2.630373	2.894667
O	-1.901720	-0.858819	0.655833
H	-2.840149	-1.065805	0.712895
O	1.136390	1.808586	0.121845
H	1.764059	1.080935	0.505231
H	-1.447485	-1.528289	1.205731
H	0.208752	1.771129	0.597390
O	1.577722	-2.228283	0.134002
H	2.159617	-2.983464	-0.001745
O	-1.198727	1.759043	1.040313
H	-1.616380	2.154021	0.242118
O	-0.392101	-2.768733	1.965287
H	-0.756325	-3.659730	1.919021
O	2.705282	0.040945	0.993270
H	2.341165	-0.830231	0.699611
H	2.663129	0.023605	1.956336
O	0.330427	1.164058	-2.206458
H	0.958452	1.190829	-2.936624
H	0.074507	0.207074	-2.082978
O	-0.394404	-1.318087	-1.691728
H	0.367076	-1.692976	-1.213473
H	-1.046465	-1.170293	-0.981284
H	-1.471654	0.815654	1.003213

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	0.962208
O1	H3	0.970609
H4	O9	1.021833
H5	O13	0.980298
H6	O17	0.963836
O7	H11	0.978216
O7	H8	0.962678
O9	H10	1.034615
O9	H12	1.043100
O13	H14	0.962978
O15	H16	0.983645
O15	H28	0.982776
O17	H18	0.963678
O19	H20	0.988820
O19	H21	0.964144
O22	H24	0.998279
O22	H23	0.963470
O25	H27	0.975580
O25	H26	0.974229

Solvation input


CPCM Dielectric	-0.14882778Eh
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	-687.04751941	Eh
Nuclear Repulsion	620.61379259	Eh
Electronic Energy	-1307.66131200	Eh
One Electron Energy	-2169.39209384	Eh
Two Electron Energy	861.73078184	Eh
Potential Energy	-1369.65396521	Eh
Kinetic Energy	682.60644580	Eh
Virial Ratio	2.00650605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26265	0.50180	0.76445
y	-3.31181	-0.09892	-3.41073
z	1.69506	0.45609	2.15115
μ [Debye]			10.43218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04751941	Eh
Dispersion correction	-0.01082389	Eh
Final Single Point Energy	-686.97699404	Eh
CPCM Dielectric	-0.14882778	Eh
Nuclear Repulsion	620.61379259	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.041738	2.676586	-1.425542
H	-1.801593	3.608236	-1.452395
H	-1.302390	2.227827	-1.865686
H	0.921144	1.570468	-0.847524
H	0.941726	-2.502792	0.823593
H	-0.176048	-2.628375	2.895554
O	-1.900987	-0.858961	0.656911
H	-2.839626	-1.065054	0.713080
O	1.136648	1.807417	0.122925
H	1.759617	1.074351	0.503535
H	-1.448060	-1.529362	1.206647
H	0.208817	1.774363	0.598500
O	1.579404	-2.229060	0.131178
H	2.159740	-2.985313	-0.005273
O	-1.199393	1.759581	1.039125
H	-1.618155	2.152496	0.240499
O	-0.388032	-2.766686	1.965868
H	-0.752760	-3.657425	1.918776
O	2.703284	0.038281	0.994457
H	2.337373	-0.833136	0.705856
H	2.662261	0.024199	1.956914
O	0.330824	1.163833	-2.206213
H	0.959642	1.189801	-2.935744
H	0.075302	0.206889	-2.081754
O	-0.395419	-1.317303	-1.691322
H	0.365223	-1.692624	-1.212332
H	-1.048364	-1.169467	-0.981628
H	-1.468770	0.815112	1.002674

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	0.962477
O1	H3	0.970436
H4	O9	1.021938
H5	O13	0.980307
H6	O17	0.963526
O7	H11	0.978156
O7	H8	0.962638
O9	H10	1.034572
O9	H12	1.043137
O13	H14	0.962978
O15	H16	0.983640
O15	H28	0.982809
O17	H18	0.963670
O19	H20	0.988205
O19	H21	0.963434
O22	H24	0.998260
O22	H23	0.963484
O25	H27	0.975632
O25	H26	0.974101

Solvation input


CPCM Dielectric	-0.14889715Eh
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	-687.04758887	Eh
Nuclear Repulsion	620.68607633	Eh
Electronic Energy	-1307.73366520	Eh
One Electron Energy	-2169.53204896	Eh
Two Electron Energy	861.79838376	Eh
Potential Energy	-1369.65930922	Eh
Kinetic Energy	682.61172035	Eh
Virial Ratio	2.00649838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.25262	0.50172	0.75434
y	-3.30688	-0.09950	-3.40638
z	1.69941	0.45633	2.15574
μ [Debye]			10.42437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04758887	Eh
Dispersion correction	-0.01082679	Eh
Final Single Point Energy	-686.9770597	Eh
CPCM Dielectric	-0.14889715	Eh
Nuclear Repulsion	620.68607633	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.041131	2.677396	-1.426774
H	-1.800010	3.608865	-1.454455
H	-1.302448	2.227572	-1.867026
H	0.921615	1.567477	-0.846286
H	0.942706	-2.502731	0.822270
H	-0.170749	-2.625036	2.894812
O	-1.900979	-0.859292	0.657283
H	-2.839371	-1.066147	0.714685
O	1.136156	1.806721	0.123768
H	1.759347	1.074961	0.506414
H	-1.446922	-1.528390	1.207665
H	0.207949	1.774145	0.598683
O	1.579475	-2.229363	0.128960
H	2.159523	-2.985788	-0.008068
O	-1.200282	1.759375	1.038472
H	-1.617458	2.153846	0.239803
O	-0.385527	-2.765094	1.966030
H	-0.749949	-3.656087	1.921660
O	2.701175	0.037471	0.998222
H	2.340499	-0.833839	0.701901
H	2.653929	0.017660	1.960323
O	0.331481	1.164328	-2.205731
H	0.960531	1.189040	-2.935119
H	0.072023	0.208107	-2.082808
O	-0.396275	-1.316228	-1.691191
H	0.364692	-1.691736	-1.212934
H	-1.048840	-1.168808	-0.981037
H	-1.471501	0.815466	1.001153

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	0.962570
O1	H3	0.970472
H4	O9	1.021895
H5	O13	0.980247
H6	O17	0.963526
O7	H11	0.978151
O7	H8	0.962634
O9	H10	1.034533
O9	H12	1.043156
O13	H14	0.963022
O15	H16	0.983624
O15	H28	0.982811
O17	H18	0.963660
O19	H20	0.988471
O19	H21	0.963464
O22	H24	0.998392
O22	H23	0.963494
O25	H27	0.975650
O25	H26	0.974067

Solvation input


CPCM Dielectric	-0.14885534Eh
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	-687.04758038	Eh
Nuclear Repulsion	620.73035647	Eh
Electronic Energy	-1307.77793684	Eh
One Electron Energy	-2169.61945472	Eh
Two Electron Energy	861.84151788	Eh
Potential Energy	-1369.65814896	Eh
Kinetic Energy	682.61056859	Eh
Virial Ratio	2.00650006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.25390	0.50153	0.75543
y	-3.31106	-0.10033	-3.41138
z	1.69515	0.45689	2.15205
μ [Debye]			10.43052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04758038	Eh
Dispersion correction	-0.01082847	Eh
Final Single Point Energy	-686.97704361	Eh
CPCM Dielectric	-0.14885534	Eh
Nuclear Repulsion	620.73035647	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.040649	2.677927	-1.427970
H	-1.798820	3.609109	-1.455349
H	-1.302058	2.227504	-1.868007
H	0.921723	1.568316	-0.845975
H	0.941787	-2.505643	0.820126
H	-0.166821	-2.622949	2.894161
O	-1.901049	-0.859040	0.657872
H	-2.839281	-1.066623	0.715473
O	1.135675	1.806504	0.124478
H	1.758590	1.074357	0.506774
H	-1.446067	-1.528134	1.207516
H	0.207086	1.773470	0.598691
O	1.578156	-2.230534	0.127228
H	2.160488	-2.985307	-0.009428
O	-1.201223	1.759496	1.037956
H	-1.617861	2.153595	0.238847
O	-0.384269	-2.764417	1.966051
H	-0.748546	-3.655551	1.923956
O	2.699574	0.035813	0.998602
H	2.336269	-0.835433	0.704900
H	2.655540	0.018521	1.961078
O	0.331474	1.164531	-2.205193
H	0.959905	1.190944	-2.935062
H	0.075434	0.207483	-2.081360
O	-0.397237	-1.315650	-1.691461
H	0.363789	-1.692628	-1.214331
H	-1.048721	-1.167553	-0.980474
H	-1.473234	0.815790	1.001571

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	0.962461
O1	H3	0.970582
H4	O9	1.021904
H5	O13	0.980183
H6	O17	0.963683
O7	H11	0.978164
O7	H8	0.962646
O9	H10	1.034511
O9	H12	1.043191
O13	H14	0.963051
O15	H16	0.983604
O15	H28	0.982800
O17	H18	0.963634
O19	H20	0.988595
O19	H21	0.963638
O22	H24	0.998415
O22	H23	0.963500
O25	H27	0.975637
O25	H26	0.974128

Solvation input


CPCM Dielectric	-0.14890813Eh
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	-687.04758971	Eh
Nuclear Repulsion	620.76083997	Eh
Electronic Energy	-1307.80842968	Eh
One Electron Energy	-2169.68207731	Eh
Two Electron Energy	861.87364763	Eh
Potential Energy	-1369.65719159	Eh
Kinetic Energy	682.60960188	Eh
Virial Ratio	2.00650150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26326	0.50176	0.76502
y	-3.30929	-0.10103	-3.41032
z	1.69894	0.45782	2.15677
μ [Debye]			10.43909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04758971	Eh
Dispersion correction	-0.01082941	Eh
Final Single Point Energy	-686.9770413	Eh
CPCM Dielectric	-0.14890813	Eh
Nuclear Repulsion	620.76083997	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.039861	2.678099	-1.429993
H	-1.799214	3.609570	-1.456312
H	-1.299576	2.228904	-1.868427
H	0.922079	1.567983	-0.845210
H	0.942422	-2.505341	0.818659
H	-0.162979	-2.620275	2.894000
O	-1.900717	-0.858917	0.658554
H	-2.838958	-1.066342	0.716606
O	1.135184	1.805827	0.125531
H	1.758158	1.073810	0.508029
H	-1.445476	-1.528024	1.207967
H	0.206163	1.772004	0.598907
O	1.578388	-2.231448	0.124796
H	2.159602	-2.986981	-0.012175
O	-1.202447	1.760081	1.037001
H	-1.619774	2.152477	0.237432
O	-0.381466	-2.763045	1.966353
H	-0.745758	-3.654244	1.925905
O	2.698012	0.034052	1.000433
H	2.334544	-0.836654	0.705395
H	2.651450	0.016596	1.962869
O	0.332279	1.165045	-2.204829
H	0.961037	1.190024	-2.934448
H	0.073284	0.208644	-2.081493
O	-0.397875	-1.314664	-1.691504
H	0.363434	-1.691004	-1.214315
H	-1.049945	-1.167970	-0.980733
H	-1.472345	0.815703	1.001666

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	0.962415
O1	H3	0.970578
H4	O9	1.021921
H5	O13	0.980263
H6	O17	0.963664
O7	H11	0.978163
O7	H8	0.962648
O9	H10	1.034529
O9	H12	1.043220
O13	H14	0.963017
O15	H16	0.983589
O15	H28	0.982824
O17	H18	0.963629
O19	H20	0.988577
O19	H21	0.963720
O22	H24	0.998495
O22	H23	0.963486
O25	H27	0.975659
O25	H26	0.974132

Solvation input


CPCM Dielectric	-0.14898947Eh
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	-687.04763694	Eh
Nuclear Repulsion	620.79992739	Eh
Electronic Energy	-1307.84756433	Eh
One Electron Energy	-2169.75563222	Eh
Two Electron Energy	861.90806789	Eh
Potential Energy	-1369.65745973	Eh
Kinetic Energy	682.60982278	Eh
Virial Ratio	2.00650125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26056	0.50148	0.76205
y	-3.31031	-0.10192	-3.41223
z	1.70209	0.45854	2.16063
μ [Debye]			10.44686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04763694	Eh
Dispersion correction	-0.01083172	Eh
Final Single Point Energy	-686.97707795	Eh
CPCM Dielectric	-0.14898947	Eh
Nuclear Repulsion	620.79992739	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.038673	2.679123	-1.431391
H	-1.796526	3.610194	-1.459254
H	-1.299617	2.228087	-1.870081
H	0.921673	1.566971	-0.843920
H	0.942893	-2.505874	0.815719
H	-0.156109	-2.616192	2.893464
O	-1.900548	-0.859264	0.659271
H	-2.838512	-1.067642	0.718278
O	1.134419	1.804729	0.126932
H	1.756274	1.072161	0.510064
H	-1.444081	-1.527019	1.209291
H	0.204986	1.772096	0.599714
O	1.578494	-2.232278	0.121233
H	2.159477	-2.987904	-0.016086
O	-1.203847	1.760177	1.036272
H	-1.619840	2.154051	0.236751
O	-0.377479	-2.760995	1.966858
H	-0.741801	-3.652342	1.929491
O	2.695096	0.031743	1.003802
H	2.333336	-0.838407	0.705322
H	2.644605	0.012260	1.965936
O	0.332386	1.165435	-2.204177
H	0.961200	1.191205	-2.933716
H	0.074641	0.208701	-2.080782
O	-0.399245	-1.313503	-1.691880
H	0.361532	-1.691578	-1.215171
H	-1.050813	-1.165983	-0.980812
H	-1.474288	0.815969	0.999526

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	0.962447
O1	H3	0.970611
H4	O9	1.021931
H5	O13	0.980385
H6	O17	0.963624
O7	H11	0.978152
O7	H8	0.962642
O9	H10	1.034480
O9	H12	1.043280
O13	H14	0.963000
O15	H16	0.983575
O15	H28	0.982862
O17	H18	0.963653
O19	H20	0.988495
O19	H21	0.963655
O22	H24	0.998498
O22	H23	0.963482
O25	H27	0.975664
O25	H26	0.974153

Solvation input


CPCM Dielectric	-0.14904746Eh
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	-687.04763490	Eh
Nuclear Repulsion	620.86939135	Eh
Electronic Energy	-1307.91702625	Eh
One Electron Energy	-2169.89013788	Eh
Two Electron Energy	861.97311162	Eh
Potential Energy	-1369.65758508	Eh
Kinetic Energy	682.60995018	Eh
Virial Ratio	2.00650105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26286	0.50125	0.76411
y	-3.31065	-0.10280	-3.41345
z	1.70059	0.45933	2.15992
μ [Debye]			10.44947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0476349	Eh
Dispersion correction	-0.01083487	Eh
Final Single Point Energy	-686.97706258	Eh
CPCM Dielectric	-0.14904746	Eh
Nuclear Repulsion	620.86939135	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.038017	2.678989	-1.433089
H	-1.796240	3.610264	-1.459015
H	-1.297726	2.228966	-1.870730
H	0.921744	1.565791	-0.843197
H	0.942490	-2.507677	0.814435
H	-0.153196	-2.614759	2.893505
O	-1.900466	-0.858931	0.660017
H	-2.838256	-1.068096	0.718752
O	1.133845	1.804457	0.127518
H	1.755371	1.072305	0.511683
H	-1.443481	-1.526781	1.209403
H	0.204132	1.772333	0.599827
O	1.577387	-2.232594	0.119934
H	2.160178	-2.986872	-0.017482
O	-1.204625	1.760487	1.035791
H	-1.619198	2.154116	0.235421
O	-0.376036	-2.760104	1.967345
H	-0.739940	-3.651641	1.931014
O	2.693154	0.030729	1.004854
H	2.331825	-0.839404	0.705941
H	2.644801	0.010266	1.966882
O	0.332909	1.165604	-2.203994
H	0.961891	1.190637	-2.933425
H	0.072285	0.209418	-2.081911
O	-0.399819	-1.313238	-1.692199
H	0.361876	-1.690967	-1.216647
H	-1.050366	-1.166121	-0.980153
H	-1.476900	0.816753	1.000171

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	0.962497
O1	H3	0.970609
H4	O9	1.021879
H5	O13	0.980355
H6	O17	0.963616
O7	H11	0.978102
O7	H8	0.962627
O9	H10	1.034371
O9	H12	1.043300
O13	H14	0.963049
O15	H16	0.983568
O15	H28	0.982871
O17	H18	0.963631
O19	H20	0.988453
O19	H21	0.963460
O22	H24	0.998559
O22	H23	0.963491
O25	H27	0.975635
O25	H26	0.974171

Solvation input


CPCM Dielectric	-0.14900398Eh
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	-687.04766171	Eh
Nuclear Repulsion	620.90684377	Eh
Electronic Energy	-1307.95450549	Eh
One Electron Energy	-2169.96767577	Eh
Two Electron Energy	862.01317028	Eh
Potential Energy	-1369.65862743	Eh
Kinetic Energy	682.61096571	Eh
Virial Ratio	2.00649960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26869	0.50136	0.77005
y	-3.31124	-0.10344	-3.41469
z	1.70249	0.46000	2.16250
μ [Debye]			10.45834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04766171	Eh
Dispersion correction	-0.01083541	Eh
Final Single Point Energy	-686.97708236	Eh
CPCM Dielectric	-0.14900398	Eh
Nuclear Repulsion	620.90684377	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF153_orca
O	-2.038017	2.678989	-1.433089
H	-1.796240	3.610264	-1.459015
H	-1.297726	2.228966	-1.870730
H	0.921744	1.565791	-0.843197
H	0.942490	-2.507677	0.814435
H	-0.153196	-2.614759	2.893505
O	-1.900466	-0.858931	0.660017
H	-2.838256	-1.068096	0.718752
O	1.133845	1.804457	0.127518
H	1.755371	1.072305	0.511683
H	-1.443481	-1.526781	1.209403
H	0.204132	1.772333	0.599827
O	1.577387	-2.232594	0.119934
H	2.160178	-2.986872	-0.017482
O	-1.204625	1.760487	1.035791
H	-1.619198	2.154116	0.235421
O	-0.376036	-2.760104	1.967345
H	-0.739940	-3.651641	1.931014
O	2.693154	0.030729	1.004854
H	2.331825	-0.839404	0.705941
H	2.644801	0.010266	1.966882
O	0.332909	1.165604	-2.203994
H	0.961891	1.190637	-2.933425
H	0.072285	0.209418	-2.081911
O	-0.399819	-1.313238	-1.692199
H	0.361876	-1.690967	-1.216647
H	-1.050366	-1.166121	-0.980153
H	-1.476900	0.816753	1.000171

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	0.962497
O1	H3	0.970609
H4	O9	1.021879
H5	O13	0.980355
H6	O17	0.963616
O7	H11	0.978102
O7	H8	0.962627
O9	H10	1.034371
O9	H12	1.043300
O13	H14	0.963049
O15	H16	0.983568
O15	H28	0.982871
O17	H18	0.963631
O19	H20	0.988453
O19	H21	0.963460
O22	H24	0.998559
O22	H23	0.963491
O25	H27	0.975635
O25	H26	0.974171

Solvation input


CPCM Dielectric	-0.14901287Eh
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	-687.04764574	Eh
Nuclear Repulsion	620.90684377	Eh
Electronic Energy	-1307.95448951	Eh
One Electron Energy	-2169.96728873	Eh
Two Electron Energy	862.01279922	Eh
Potential Energy	-1369.65820749	Eh
Kinetic Energy	682.61056174	Eh
Virial Ratio	2.00650017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26869	0.50122	0.76991
y	-3.31124	-0.10363	-3.41488
z	1.70249	0.46001	2.16251
μ [Debye]			10.45868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04764574	Eh
Dispersion correction	-0.01083541	Eh
Final Single Point Energy	-686.97706639	Eh
CPCM Dielectric	-0.14901287	Eh
Nuclear Repulsion	620.90684377	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF153_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497372
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