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

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.170195	-1.238697	-0.677843
H	-2.436068	-0.360885	-0.332558
H	-2.984687	-1.712896	-0.875600
H	2.064942	1.049553	0.558696
H	1.208976	-1.517939	-1.417482
H	-1.067949	-1.814775	0.571574
O	-2.408547	1.278581	0.360539
H	-1.878241	1.131321	1.164173
O	1.297292	1.723519	0.769581
H	0.670227	1.278839	1.433576
H	-3.188290	1.765149	0.641686
H	0.735060	1.861971	-0.088693
O	1.730597	-1.948846	-0.718139
H	1.085928	-2.089790	-0.003111
O	3.108804	0.076387	0.283552
H	2.638940	-0.708605	-0.112441
O	-0.338453	-1.926687	1.220074
H	-0.587230	-2.676144	1.769109
O	-0.433743	0.546051	2.256565
H	-0.336372	0.586961	3.214410
H	-0.384599	-0.408131	2.001749
O	-0.119517	-0.500353	-2.365151
H	-0.311559	-0.604227	-3.302633
H	-0.910045	-0.834183	-1.895070
O	-0.205153	2.006820	-1.234516
H	-1.066087	1.928962	-0.779662
H	-0.126417	1.164954	-1.735517
H	3.671399	0.423409	-0.420001

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	0.980033
O1	H3	0.963000
H4	O9	1.043067
H5	O13	0.973062
H6	O17	0.982467
O7	H8	0.974032
O7	H11	0.961141
O9	H10	1.015795
O9	H12	1.035330
O13	H14	0.973000
O15	H28	0.965362
O15	H16	0.996893
O17	H18	0.961777
O19	H20	0.963650
O19	H21	0.988843
O22	H23	0.962571
O22	H24	0.978444
O25	H27	0.982822
O25	H26	0.976812

Solvation input


CPCM Dielectric	-0.13877425Eh
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	-687.05556626	Eh
Nuclear Repulsion	640.42500920	Eh
Electronic Energy	-1327.48057546	Eh
One Electron Energy	-2208.36889004	Eh
Two Electron Energy	880.88831458	Eh
Potential Energy	-1369.64942901	Eh
Kinetic Energy	682.59386275	Eh
Virial Ratio	2.00653640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45402	0.01904	-3.43498
y	-1.30028	0.48543	-0.81485
z	0.50839	0.45353	0.96192
μ [Debye]			9.30048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05556626	Eh
Dispersion correction	-0.01149939	Eh
Final Single Point Energy	-686.98033085	Eh
CPCM Dielectric	-0.13877425	Eh
Nuclear Repulsion	640.4250092	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.167380	-1.237033	-0.678848
H	-2.433740	-0.359357	-0.333014
H	-2.981628	-1.710242	-0.878162
H	2.064880	1.047556	0.553961
H	1.204907	-1.517002	-1.414308
H	-1.069156	-1.815109	0.572606
O	-2.406986	1.280039	0.359400
H	-1.878356	1.131420	1.163661
O	1.299270	1.723153	0.772336
H	0.671803	1.275827	1.434102
H	-3.194280	1.755820	0.642607
H	0.733463	1.869862	-0.084614
O	1.727541	-1.951553	-0.718138
H	1.083753	-2.082339	0.001232
O	3.110077	0.075571	0.277571
H	2.639321	-0.709192	-0.117704
O	-0.341578	-1.928100	1.223345
H	-0.593009	-2.678418	1.771844
O	-0.433786	0.545334	2.257770
H	-0.338832	0.585980	3.215652
H	-0.381098	-0.408812	2.003734
O	-0.114603	-0.499998	-2.362560
H	-0.306065	-0.604830	-3.300188
H	-0.906598	-0.832691	-1.892619
O	-0.204466	2.007103	-1.235784
H	-1.065869	1.928468	-0.782428
H	-0.126464	1.165398	-1.737096
H	3.667880	0.423484	-0.427425

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	0.980237
O1	H3	0.962628
H4	O9	1.044164
H5	O13	0.972951
H6	O17	0.982648
O7	H8	0.973844
O7	H11	0.962500
O9	H10	1.015751
O9	H12	1.037316
O13	H14	0.974198
O15	H28	0.963954
O15	H16	0.996848
O17	H18	0.962832
O19	H20	0.963435
O19	H21	0.988790
O22	H23	0.962701
O22	H24	0.979176
O25	H27	0.982784
O25	H26	0.976591

Solvation input


CPCM Dielectric	-0.13905162Eh
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	-687.05575245	Eh
Nuclear Repulsion	640.39962994	Eh
Electronic Energy	-1327.45538238	Eh
One Electron Energy	-2208.31008934	Eh
Two Electron Energy	880.85470696	Eh
Potential Energy	-1369.64187935	Eh
Kinetic Energy	682.58612691	Eh
Virial Ratio	2.00654808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47206	0.01761	-3.45446
y	-1.29445	0.48710	-0.80735
z	0.50734	0.45233	0.95967
μ [Debye]			9.34126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05575245	Eh
Dispersion correction	-0.01150198	Eh
Final Single Point Energy	-686.98046562	Eh
CPCM Dielectric	-0.13905162	Eh
Nuclear Repulsion	640.39962994	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.160556	-1.234289	-0.681347
H	-2.427941	-0.356561	-0.335439
H	-2.974488	-1.706033	-0.883863
H	2.071973	1.050461	0.561624
H	1.195322	-1.516726	-1.409970
H	-1.073036	-1.814680	0.577403
O	-2.406710	1.279176	0.358209
H	-1.878841	1.131618	1.162946
O	1.300283	1.723520	0.773100
H	0.672788	1.276849	1.435168
H	-3.202585	1.741998	0.643552
H	0.734665	1.857442	-0.088334
O	1.720754	-1.952213	-0.716101
H	1.075139	-2.080435	0.003815
O	3.111765	0.077633	0.264995
H	2.637695	-0.707973	-0.124060
O	-0.345652	-1.929843	1.228320
H	-0.599249	-2.681065	1.776441
O	-0.432314	0.544664	2.260529
H	-0.339917	0.583483	3.218559
H	-0.384087	-0.409863	2.007206
O	-0.105525	-0.496972	-2.356419
H	-0.294014	-0.605840	-3.294362
H	-0.898942	-0.830594	-1.887565
O	-0.204144	2.011121	-1.236962
H	-1.065165	1.930037	-0.783827
H	-0.127575	1.170230	-1.739984
H	3.659344	0.425231	-0.446604

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	0.980588
O1	H3	0.962310
H4	O9	1.045579
H5	O13	0.973233
H6	O17	0.982875
O7	H8	0.973664
O7	H11	0.963868
O9	H10	1.015677
O9	H12	1.039196
O13	H14	0.975468
O15	H28	0.962829
O15	H16	0.996636
O17	H18	0.963889
O19	H20	0.963258
O19	H21	0.988747
O22	H23	0.962869
O22	H24	0.980122
O25	H27	0.982849
O25	H26	0.976352

Solvation input


CPCM Dielectric	-0.13944559Eh
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	-687.05587676	Eh
Nuclear Repulsion	640.52345639	Eh
Electronic Energy	-1327.57933315	Eh
One Electron Energy	-2208.55101203	Eh
Two Electron Energy	880.97167888	Eh
Potential Energy	-1369.63583460	Eh
Kinetic Energy	682.57995784	Eh
Virial Ratio	2.00655735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49733	0.01357	-3.48376
y	-1.31573	0.49203	-0.82370
z	0.50940	0.44691	0.95631
μ [Debye]			9.41824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05587676	Eh
Dispersion correction	-0.01150999	Eh
Final Single Point Energy	-686.98048628	Eh
CPCM Dielectric	-0.13944559	Eh
Nuclear Repulsion	640.52345639	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.156115	-1.232599	-0.682741
H	-2.423610	-0.354853	-0.336430
H	-2.970134	-1.703205	-0.888061
H	2.069980	1.048439	0.553524
H	1.190211	-1.515808	-1.406965
H	-1.074512	-1.815009	0.579361
O	-2.407396	1.277944	0.357902
H	-1.880064	1.131259	1.163134
O	1.301658	1.722927	0.773009
H	0.674940	1.275040	1.434849
H	-3.207003	1.733628	0.643645
H	0.733382	1.863426	-0.085832
O	1.716709	-1.952358	-0.713897
H	1.070846	-2.081685	0.005568
O	3.112120	0.079131	0.258661
H	2.637282	-0.708747	-0.124604
O	-0.347908	-1.930754	1.231081
H	-0.602522	-2.682022	1.778401
O	-0.431447	0.544490	2.261557
H	-0.339983	0.583033	3.219757
H	-0.386973	-0.410431	2.009094
O	-0.100938	-0.495901	-2.352552
H	-0.286587	-0.607079	-3.290813
H	-0.895919	-0.828502	-1.885278
O	-0.202917	2.012720	-1.235808
H	-1.064966	1.931032	-0.784723
H	-0.123500	1.170632	-1.736676
H	3.654341	0.425649	-0.458077

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	0.980777
O1	H3	0.962421
H4	O9	1.045670
H5	O13	0.973714
H6	O17	0.982898
O7	H8	0.973650
O7	H11	0.963674
O9	H10	1.015584
O9	H12	1.039368
O13	H14	0.975446
O15	H28	0.963219
O15	H16	0.996552
O17	H18	0.963738
O19	H20	0.963327
O19	H21	0.988731
O22	H23	0.962891
O22	H24	0.980287
O25	H27	0.982999
O25	H26	0.976360

Solvation input


CPCM Dielectric	-0.13958326Eh
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	-687.05588433	Eh
Nuclear Repulsion	640.69691046	Eh
Electronic Energy	-1327.75279478	Eh
One Electron Energy	-2208.88931169	Eh
Two Electron Energy	881.13651691	Eh
Potential Energy	-1369.63312287	Eh
Kinetic Energy	682.57723854	Eh
Virial Ratio	2.00656138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.51243	0.01197	-3.50045
y	-1.32292	0.49425	-0.82867
z	0.50202	0.44307	0.94509
μ [Debye]			9.45367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05588433	Eh
Dispersion correction	-0.01151722	Eh
Final Single Point Energy	-686.98043202	Eh
CPCM Dielectric	-0.13958326	Eh
Nuclear Repulsion	640.69691046	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.151128	-1.230432	-0.684914
H	-2.418565	-0.352912	-0.337350
H	-2.965174	-1.700180	-0.893331
H	2.068302	1.046832	0.547783
H	1.184325	-1.516321	-1.402942
H	-1.075582	-1.816361	0.579923
O	-2.409323	1.275169	0.357763
H	-1.883393	1.128135	1.163896
O	1.302723	1.722103	0.772908
H	0.676582	1.274091	1.434826
H	-3.210410	1.726251	0.642650
H	0.733803	1.868393	-0.083659
O	1.711781	-1.955176	-0.711120
H	1.069763	-2.080837	0.011676
O	3.109663	0.079106	0.250424
H	2.632511	-0.707060	-0.133212
O	-0.351784	-1.932233	1.234637
H	-0.608383	-2.682895	1.780569
O	-0.431720	0.544247	2.261937
H	-0.340895	0.584128	3.220317
H	-0.382763	-0.410671	2.010553
O	-0.095929	-0.495018	-2.348353
H	-0.278704	-0.608340	-3.286826
H	-0.891903	-0.826916	-1.882456
O	-0.200338	2.013907	-1.233093
H	-1.063492	1.934596	-0.783641
H	-0.120642	1.171378	-1.733550
H	3.649633	0.427442	-0.468237

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	0.981002
O1	H3	0.962690
H4	O9	1.045363
H5	O13	0.974382
H6	O17	0.982833
O7	H8	0.973690
O7	H11	0.962484
O9	H10	1.015334
O9	H12	1.038642
O13	H14	0.974891
O15	H28	0.964043
O15	H16	0.996447
O17	H18	0.963005
O19	H20	0.963500
O19	H21	0.988665
O22	H23	0.962798
O22	H24	0.980199
O25	H27	0.983191
O25	H26	0.976387

Solvation input


CPCM Dielectric	-0.13961610Eh
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	-687.05605305	Eh
Nuclear Repulsion	640.95489834	Eh
Electronic Energy	-1328.01095139	Eh
One Electron Energy	-2209.39733465	Eh
Two Electron Energy	881.38638326	Eh
Potential Energy	-1369.64184173	Eh
Kinetic Energy	682.58578868	Eh
Virial Ratio	2.00654901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.51290	0.00961	-3.50330
y	-1.31279	0.49783	-0.81496
z	0.49443	0.43905	0.93348
μ [Debye]			9.44532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05605305	Eh
Dispersion correction	-0.0115268	Eh
Final Single Point Energy	-686.98053941	Eh
CPCM Dielectric	-0.1396161	Eh
Nuclear Repulsion	640.95489834	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.142250	-1.226629	-0.688274
H	-2.410067	-0.349121	-0.339494
H	-2.955815	-1.694474	-0.903449
H	2.068443	1.047109	0.541270
H	1.176461	-1.515369	-1.397427
H	-1.077764	-1.816650	0.583029
O	-2.411452	1.271265	0.357885
H	-1.886231	1.126031	1.164753
O	1.304423	1.721594	0.773587
H	0.680449	1.271480	1.435254
H	-3.220518	1.707328	0.643084
H	0.734123	1.873853	-0.080700
O	1.704355	-1.957902	-0.707383
H	1.066145	-2.082548	0.018218
O	3.107565	0.081852	0.233846
H	2.628630	-0.711233	-0.134597
O	-0.357404	-1.934478	1.241137
H	-0.617677	-2.684522	1.785450
O	-0.431151	0.544666	2.263700
H	-0.341051	0.585384	3.222154
H	-0.386328	-0.410762	2.013621
O	-0.086429	-0.492643	-2.340942
H	-0.263291	-0.610899	-3.279923
H	-0.885134	-0.822279	-1.877486
O	-0.197055	2.017589	-1.229809
H	-1.061841	1.939996	-0.783777
H	-0.115198	1.174796	-1.729802
H	3.634992	0.427043	-0.496618

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	0.981526
O1	H3	0.962843
H4	O9	1.045288
H5	O13	0.975022
H6	O17	0.982806
O7	H8	0.973646
O7	H11	0.962329
O9	H10	1.014766
O9	H12	1.038379
O13	H14	0.974344
O15	H28	0.964839
O15	H16	0.997052
O17	H18	0.962593
O19	H20	0.963540
O19	H21	0.988631
O22	H23	0.962782
O22	H24	0.980500
O25	H27	0.983358
O25	H26	0.976125

Solvation input


CPCM Dielectric	-0.13967231Eh
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	-687.05616820	Eh
Nuclear Repulsion	641.27718648	Eh
Electronic Energy	-1328.33335469	Eh
One Electron Energy	-2210.03194797	Eh
Two Electron Energy	881.69859328	Eh
Potential Energy	-1369.64251575	Eh
Kinetic Energy	682.58634755	Eh
Virial Ratio	2.00654836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53006	0.00398	-3.52608
y	-1.32212	0.50352	-0.81861
z	0.48538	0.43203	0.91741
μ [Debye]			9.49184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0561682	Eh
Dispersion correction	-0.01153908	Eh
Final Single Point Energy	-686.9805652	Eh
CPCM Dielectric	-0.13967231	Eh
Nuclear Repulsion	641.27718648	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.127186	-1.219780	-0.693367
H	-2.396017	-0.343066	-0.340666
H	-2.939548	-1.682798	-0.923572
H	2.069235	1.045239	0.531777
H	1.161815	-1.518315	-1.386641
H	-1.079632	-1.816840	0.588186
O	-2.413700	1.266013	0.358359
H	-1.889865	1.124257	1.166627
O	1.308563	1.720515	0.775403
H	0.686862	1.268967	1.437082
H	-3.241343	1.669167	0.645118
H	0.734564	1.880432	-0.075977
O	1.692619	-1.964270	-0.700037
H	1.059829	-2.088549	0.030096
O	3.104361	0.083307	0.204580
H	2.620159	-0.713136	-0.150380
O	-0.367020	-1.938447	1.254226
H	-0.636713	-2.687174	1.796288
O	-0.429809	0.545158	2.266997
H	-0.342117	0.588551	3.225453
H	-0.391897	-0.411462	2.020739
O	-0.069599	-0.486791	-2.327764
H	-0.232980	-0.617056	-3.267970
H	-0.874020	-0.813405	-1.869912
O	-0.192625	2.027154	-1.226059
H	-1.060347	1.950546	-0.787000
H	-0.105710	1.183382	-1.723689
H	3.611001	0.428970	-0.540333

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	0.982495
O1	H3	0.962970
H4	O9	1.045932
H5	O13	0.975732
H6	O17	0.982962
O7	H8	0.973548
O7	H11	0.964239
O9	H10	1.014015
O9	H12	1.039181
O13	H14	0.974147
O15	H28	0.964916
O15	H16	0.997381
O17	H18	0.962890
O19	H20	0.963437
O19	H21	0.988535
O22	H23	0.963146
O22	H24	0.981529
O25	H27	0.983433
O25	H26	0.975491

Solvation input


CPCM Dielectric	-0.13999294Eh
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	-687.05629494	Eh
Nuclear Repulsion	641.65180107	Eh
Electronic Energy	-1328.70809601	Eh
One Electron Energy	-2210.77152821	Eh
Two Electron Energy	882.06343220	Eh
Potential Energy	-1369.63843465	Eh
Kinetic Energy	682.58213971	Eh
Virial Ratio	2.00655475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.56871	-0.00205	-3.57076
y	-1.34147	0.51272	-0.82874
z	0.46348	0.42190	0.88538
μ [Debye]			9.58532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05629494	Eh
Dispersion correction	-0.01155479	Eh
Final Single Point Energy	-686.9805782	Eh
CPCM Dielectric	-0.13999294	Eh
Nuclear Repulsion	641.65180107	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.133092	-1.222482	-0.691344
H	-2.401883	-0.345570	-0.340015
H	-2.945466	-1.686890	-0.917443
H	2.068896	1.045874	0.536074
H	1.168904	-1.518788	-1.390990
H	-1.078702	-1.816289	0.586955
O	-2.413573	1.267202	0.359144
H	-1.888145	1.125055	1.166356
O	1.307067	1.721223	0.774920
H	0.684244	1.270589	1.436673
H	-3.233642	1.682811	0.645321
H	0.734288	1.877348	-0.077831
O	1.698603	-1.962405	-0.702810
H	1.063166	-2.089105	0.024758
O	3.105235	0.082227	0.215014
H	2.623486	-0.713143	-0.144988
O	-0.363272	-1.936928	1.249907
H	-0.630519	-2.685542	1.793592
O	-0.430348	0.545238	2.265768
H	-0.341513	0.588408	3.224076
H	-0.390393	-0.411055	2.018557
O	-0.075724	-0.488160	-2.333169
H	-0.243508	-0.614904	-3.272784
H	-0.877925	-0.816375	-1.873185
O	-0.195048	2.025238	-1.228081
H	-1.061311	1.947225	-0.786288
H	-0.109474	1.182016	-1.726499
H	3.618547	0.427722	-0.524219

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	0.982169
O1	H3	0.962677
H4	O9	1.045718
H5	O13	0.975176
H6	O17	0.982802
O7	H8	0.973587
O7	H11	0.962882
O9	H10	1.014345
O9	H12	1.039055
O13	H14	0.974263
O15	H28	0.964013
O15	H16	0.997144
O17	H18	0.963035
O19	H20	0.963384
O19	H21	0.988537
O22	H23	0.962856
O22	H24	0.981242
O25	H27	0.983243
O25	H26	0.975540

Solvation input


CPCM Dielectric	-0.13981447Eh
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	-687.05621100	Eh
Nuclear Repulsion	641.41838803	Eh
Electronic Energy	-1328.47459903	Eh
One Electron Energy	-2210.30621174	Eh
Two Electron Energy	881.83161272	Eh
Potential Energy	-1369.64260820	Eh
Kinetic Energy	682.58639720	Eh
Virial Ratio	2.00654835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55388	0.00214	-3.55175
y	-1.33710	0.51016	-0.82694
z	0.47110	0.42656	0.89766
μ [Debye]			9.54597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.056211	Eh
Dispersion correction	-0.01154484	Eh
Final Single Point Energy	-686.98058521	Eh
CPCM Dielectric	-0.13981447	Eh
Nuclear Repulsion	641.41838803	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF16_orca
O	-2.133092	-1.222482	-0.691344
H	-2.401883	-0.345570	-0.340015
H	-2.945466	-1.686890	-0.917443
H	2.068896	1.045874	0.536074
H	1.168904	-1.518788	-1.390990
H	-1.078702	-1.816289	0.586955
O	-2.413573	1.267202	0.359144
H	-1.888145	1.125055	1.166356
O	1.307067	1.721223	0.774920
H	0.684244	1.270589	1.436673
H	-3.233642	1.682811	0.645321
H	0.734288	1.877348	-0.077831
O	1.698603	-1.962405	-0.702810
H	1.063166	-2.089105	0.024758
O	3.105235	0.082227	0.215014
H	2.623486	-0.713143	-0.144988
O	-0.363272	-1.936928	1.249907
H	-0.630519	-2.685542	1.793592
O	-0.430348	0.545238	2.265768
H	-0.341513	0.588408	3.224076
H	-0.390393	-0.411055	2.018557
O	-0.075724	-0.488160	-2.333169
H	-0.243508	-0.614904	-3.272784
H	-0.877925	-0.816375	-1.873185
O	-0.195048	2.025238	-1.228081
H	-1.061311	1.947225	-0.786288
H	-0.109474	1.182016	-1.726499
H	3.618547	0.427722	-0.524219

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	0.982169
O1	H3	0.962677
H4	O9	1.045718
H5	O13	0.975176
H6	O17	0.982802
O7	H8	0.973587
O7	H11	0.962882
O9	H10	1.014345
O9	H12	1.039055
O13	H14	0.974263
O15	H28	0.964013
O15	H16	0.997144
O17	H18	0.963035
O19	H20	0.963384
O19	H21	0.988537
O22	H23	0.962856
O22	H24	0.981242
O25	H27	0.983243
O25	H26	0.975540

Solvation input


CPCM Dielectric	-0.13981385Eh
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	-687.05619410	Eh
Nuclear Repulsion	641.41838803	Eh
Electronic Energy	-1328.47458213	Eh
One Electron Energy	-2210.30551349	Eh
Two Electron Energy	881.83093136	Eh
Potential Energy	-1369.64142170	Eh
Kinetic Energy	682.58522760	Eh
Virial Ratio	2.00655005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55388	0.00225	-3.55163
y	-1.33710	0.51010	-0.82700
z	0.47110	0.42660	0.89769
μ [Debye]			9.54574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0561941	Eh
Dispersion correction	-0.01154484	Eh
Final Single Point Energy	-686.98056831	Eh
CPCM Dielectric	-0.13981385	Eh
Nuclear Repulsion	641.41838803	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497380
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

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