/9H2O/9Agua-solo/basicity/water CONF27

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.683401	-1.532418	0.228453
H	-2.078747	-2.332412	0.588723
H	-0.894459	-1.818885	-0.280352
H	1.952426	0.859668	0.721408
H	3.247109	-2.920991	0.269661
H	0.605768	-1.065880	-1.608854
O	-2.766654	2.376954	0.708476
H	-2.484797	3.297169	0.677558
O	1.095634	1.392206	0.471071
H	0.288998	1.046777	1.044099
H	-3.666622	2.392718	1.050712
H	0.857428	1.183585	-0.490454
O	2.510031	-2.433734	0.648706
H	1.865452	-2.332278	-0.081688
O	3.177770	0.115353	1.053642
H	2.962895	-0.851451	0.939886
O	0.573220	-1.972110	-1.239501
H	0.495450	-2.567230	-1.992395
O	-0.895576	0.587246	1.752323
H	-1.579769	1.245884	1.520767
H	-1.173954	-0.235724	1.287525
O	-2.305517	0.666146	-1.510328
H	-2.489591	1.341122	-0.832670
H	-2.309627	-0.170993	-1.015152
O	0.322058	0.693702	-1.881477
H	0.594749	1.197802	-2.656291
H	-0.671200	0.754628	-1.823929
H	3.348575	0.239124	1.994597

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	0.962332
O1	H3	0.981517
H4	O9	1.039403
H5	O13	0.961446
H6	O17	0.979150
O7	H8	0.962910
O7	H11	0.962973
O9	H12	1.012322
O9	H10	1.048019
O13	H14	0.979413
O15	H16	0.996906
O15	H28	0.964308
O17	H18	0.962842
O19	H21	0.985297
O19	H20	0.977518
O22	H24	0.972634
O22	H23	0.974010
O25	H26	0.963750
O25	H27	0.996787

Solvation input


CPCM Dielectric	-0.13561326Eh
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	-687.04859285	Eh
Nuclear Repulsion	621.07857821	Eh
Electronic Energy	-1308.12717105	Eh
One Electron Energy	-2170.51005168	Eh
Two Electron Energy	862.38288062	Eh
Potential Energy	-1369.64536782	Eh
Kinetic Energy	682.59677497	Eh
Virial Ratio	2.00652189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98283	0.22330	-0.75952
y	-0.42370	0.55564	0.13194
z	-0.97222	0.06737	-0.90485
μ [Debye]			3.02146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04859285	Eh
Dispersion correction	-0.01092225	Eh
Final Single Point Energy	-686.97751939	Eh
CPCM Dielectric	-0.13561326	Eh
Nuclear Repulsion	621.07857821	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.682423	-1.530514	0.229389
H	-2.078936	-2.329884	0.589394
H	-0.894343	-1.818838	-0.279294
H	1.950420	0.859742	0.725145
H	3.250713	-2.902422	0.254017
H	0.606770	-1.069117	-1.610268
O	-2.760052	2.376371	0.706212
H	-2.482920	3.297995	0.675853
O	1.094416	1.391732	0.471784
H	0.287732	1.049007	1.046071
H	-3.660307	2.391247	1.047598
H	0.857600	1.177036	-0.489286
O	2.513428	-2.427889	0.650532
H	1.855051	-2.330399	-0.068119
O	3.174614	0.114604	1.057930
H	2.974290	-0.850768	0.929314
O	0.577529	-1.975004	-1.239868
H	0.493250	-2.568662	-1.993160
O	-0.894796	0.587860	1.757160
H	-1.579230	1.244755	1.520040
H	-1.173990	-0.234649	1.292762
O	-2.309646	0.665195	-1.515554
H	-2.490783	1.340236	-0.837439
H	-2.311565	-0.168531	-1.016167
O	0.320206	0.692245	-1.881324
H	0.592653	1.197729	-2.654956
H	-0.672999	0.753090	-1.824137
H	3.340965	0.223800	2.000885

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	0.962195
O1	H3	0.981305
H4	O9	1.039205
H5	O13	0.962286
H6	O17	0.979123
O7	H8	0.962868
O7	H11	0.962925
O9	H12	1.012834
O9	H10	1.047857
O13	H14	0.979502
O15	H16	0.994291
O15	H28	0.963722
O17	H18	0.962799
O19	H21	0.984955
O19	H20	0.977848
O22	H24	0.971849
O22	H23	0.973823
O25	H26	0.963456
O25	H27	0.996709

Solvation input


CPCM Dielectric	-0.13580795Eh
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	-687.04863137	Eh
Nuclear Repulsion	621.10829729	Eh
Electronic Energy	-1308.15692865	Eh
One Electron Energy	-2170.54184993	Eh
Two Electron Energy	862.38492127	Eh
Potential Energy	-1369.65294394	Eh
Kinetic Energy	682.60431257	Eh
Virial Ratio	2.00651083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99752	0.22034	-0.77718
y	-0.42695	0.55488	0.12793
z	-0.98482	0.06637	-0.91845
μ [Debye]			3.07539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04863137	Eh
Dispersion correction	-0.01092395	Eh
Final Single Point Energy	-686.97759453	Eh
CPCM Dielectric	-0.13580795	Eh
Nuclear Repulsion	621.10829729	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.682750	-1.526741	0.232161
H	-2.080707	-2.325397	0.591913
H	-0.895609	-1.817565	-0.275585
H	1.948479	0.856656	0.727023
H	3.261675	-2.875836	0.226229
H	0.608418	-1.074848	-1.610337
O	-2.750135	2.374886	0.702121
H	-2.478376	3.298282	0.672725
O	1.093571	1.390502	0.474006
H	0.287893	1.048552	1.049715
H	-3.650683	2.388725	1.042894
H	0.855195	1.173845	-0.486834
O	2.520189	-2.425975	0.646371
H	1.852199	-2.321980	-0.062546
O	3.170233	0.109744	1.062892
H	2.965409	-0.852359	0.934434
O	0.581068	-1.980209	-1.238813
H	0.489738	-2.572066	-1.992797
O	-0.893882	0.590392	1.765341
H	-1.577828	1.245723	1.520241
H	-1.173509	-0.231710	1.301114
O	-2.314489	0.663905	-1.523351
H	-2.492069	1.339327	-0.844804
H	-2.316947	-0.166569	-1.019458
O	0.319071	0.689181	-1.879435
H	0.592118	1.196075	-2.651723
H	-0.674197	0.748443	-1.825576
H	3.333545	0.212958	2.006575

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	0.962103
O1	H3	0.980804
H4	O9	1.039171
H5	O13	0.963689
H6	O17	0.979008
O7	H11	0.962966
O7	H8	0.963004
O9	H12	1.013399
O9	H10	1.047610
O13	H14	0.979586
O15	H16	0.992016
O15	H28	0.963256
O17	H18	0.962875
O19	H21	0.984657
O19	H20	0.978425
O22	H24	0.971391
O22	H23	0.973733
O25	H26	0.963289
O25	H27	0.996491

Solvation input


CPCM Dielectric	-0.13629533Eh
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	-687.04867600	Eh
Nuclear Repulsion	621.11338794	Eh
Electronic Energy	-1308.16206394	Eh
One Electron Energy	-2170.51116693	Eh
Two Electron Energy	862.34910299	Eh
Potential Energy	-1369.66056428	Eh
Kinetic Energy	682.61188828	Eh
Virial Ratio	2.00649972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02225	0.21698	-0.80527
y	-0.40402	0.55634	0.15232
z	-0.99778	0.06502	-0.93276
μ [Debye]			3.15603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.048676	Eh
Dispersion correction	-0.01092684	Eh
Final Single Point Energy	-686.97766553	Eh
CPCM Dielectric	-0.13629533	Eh
Nuclear Repulsion	621.11338794	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.685159	-1.523125	0.235945
H	-2.084014	-2.321277	0.595854
H	-0.898753	-1.815843	-0.270923
H	1.946405	0.855707	0.730178
H	3.271490	-2.855476	0.203609
H	0.609395	-1.079801	-1.608876
O	-2.741933	2.373185	0.697629
H	-2.472352	3.297420	0.669125
O	1.092003	1.389850	0.475776
H	0.287387	1.049538	1.053461
H	-3.642474	2.386515	1.038746
H	0.852652	1.170731	-0.484441
O	2.526832	-2.424032	0.637479
H	1.852863	-2.320045	-0.065912
O	3.167110	0.110204	1.070871
H	2.966529	-0.852355	0.931492
O	0.581076	-1.984607	-1.236616
H	0.486992	-2.575905	-1.990788
O	-0.893961	0.593371	1.772319
H	-1.576796	1.248431	1.521781
H	-1.173359	-0.228788	1.308336
O	-2.318039	0.662531	-1.530153
H	-2.492537	1.338828	-0.851546
H	-2.322375	-0.166745	-1.024138
O	0.318423	0.685668	-1.877280
H	0.593132	1.193887	-2.648188
H	-0.674706	0.745023	-1.826692
H	3.321765	0.203024	2.017436

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	0.962116
O1	H3	0.980323
H4	O9	1.039246
H5	O13	0.963796
H6	O17	0.978802
O7	H11	0.963075
O7	H8	0.963170
O9	H12	1.013567
O9	H10	1.047349
O13	H14	0.979697
O15	H16	0.993065
O15	H28	0.963597
O17	H18	0.962944
O19	H21	0.984525
O19	H20	0.978844
O22	H24	0.971478
O22	H23	0.973825
O25	H26	0.963354
O25	H27	0.996186

Solvation input


CPCM Dielectric	-0.13658899Eh
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	-687.04870187	Eh
Nuclear Repulsion	621.06364671	Eh
Electronic Energy	-1308.11234858	Eh
One Electron Energy	-2170.39563178	Eh
Two Electron Energy	862.28328320	Eh
Potential Energy	-1369.66052235	Eh
Kinetic Energy	682.61182048	Eh
Virial Ratio	2.00649986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03122	0.21315	-0.81806
y	-0.39725	0.55674	0.15949
z	-1.00983	0.06359	-0.94624
μ [Debye]			3.20513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04870187	Eh
Dispersion correction	-0.01092556	Eh
Final Single Point Energy	-686.97771085	Eh
CPCM Dielectric	-0.13658899	Eh
Nuclear Repulsion	621.06364671	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.692843	-1.515439	0.246559
H	-2.093856	-2.312239	0.607236
H	-0.908213	-1.812450	-0.258916
H	1.943571	0.858061	0.740962
H	3.299132	-2.812386	0.147653
H	0.608225	-1.090674	-1.604047
O	-2.725393	2.369979	0.686301
H	-2.457169	3.294863	0.659547
O	1.088622	1.388908	0.479983
H	0.286140	1.052261	1.061749
H	-3.625492	2.382712	1.029106
H	0.849331	1.162150	-0.478616
O	2.548169	-2.420773	0.608663
H	1.859194	-2.320782	-0.081991
O	3.159044	0.110298	1.090140
H	2.961331	-0.852667	0.931945
O	0.577393	-1.994339	-1.230138
H	0.480423	-2.585999	-1.983726
O	-0.895620	0.601060	1.786351
H	-1.575163	1.256731	1.525768
H	-1.174996	-0.222100	1.324674
O	-2.324494	0.659426	-1.544474
H	-2.492611	1.338194	-0.866421
H	-2.331822	-0.168186	-1.035436
O	0.318130	0.677554	-1.871863
H	0.597471	1.188570	-2.639485
H	-0.674813	0.736984	-1.829157
H	3.293836	0.186123	2.042071

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	0.962180
O1	H3	0.979472
H4	O9	1.039638
H5	O13	0.964280
H6	O17	0.978452
O7	H11	0.963253
O7	H8	0.963364
O9	H12	1.013702
O9	H10	1.046786
O13	H14	0.980657
O15	H16	0.995700
O15	H28	0.964412
O17	H18	0.962995
O19	H21	0.984271
O19	H20	0.979585
O22	H24	0.971656
O22	H23	0.974036
O25	H26	0.963542
O25	H27	0.995636

Solvation input


CPCM Dielectric	-0.13710404Eh
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	-687.04873297	Eh
Nuclear Repulsion	620.89106610	Eh
Electronic Energy	-1307.93979906	Eh
One Electron Energy	-2170.02714416	Eh
Two Electron Energy	862.08734510	Eh
Potential Energy	-1369.65528851	Eh
Kinetic Energy	682.60655554	Eh
Virial Ratio	2.00650767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04841	0.20543	-0.84298
y	-0.38091	0.55878	0.17786
z	-1.02416	0.06021	-0.96394
μ [Debye]			3.28614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04873297	Eh
Dispersion correction	-0.01091872	Eh
Final Single Point Energy	-686.97777853	Eh
CPCM Dielectric	-0.13710404	Eh
Nuclear Repulsion	620.8910661	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.695879	-1.514843	0.249406
H	-2.097226	-2.311148	0.610883
H	-0.911445	-1.812599	-0.255961
H	1.941648	0.854219	0.741118
H	3.302861	-2.814764	0.144423
H	0.604852	-1.092255	-1.602517
O	-2.724992	2.370174	0.684092
H	-2.453490	3.293987	0.656921
O	1.088322	1.388622	0.481727
H	0.285257	1.053914	1.063561
H	-3.624780	2.384147	1.027514
H	0.847209	1.165045	-0.476891
O	2.554218	-2.418028	0.597656
H	1.868888	-2.319231	-0.096205
O	3.158160	0.111689	1.094729
H	2.964829	-0.852187	0.932317
O	0.573216	-1.995830	-1.228365
H	0.479227	-2.588841	-1.981175
O	-0.897407	0.602653	1.787063
H	-1.576385	1.259000	1.527358
H	-1.176473	-0.220998	1.326139
O	-2.323030	0.658945	-1.545040
H	-2.492629	1.337807	-0.867533
H	-2.332184	-0.169713	-1.037781
O	0.319726	0.676194	-1.869971
H	0.600484	1.186330	-2.637686
H	-0.673182	0.736377	-1.828541
H	3.287720	0.187161	2.047187

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	0.962209
O1	H3	0.979485
H4	O9	1.039729
H5	O13	0.960878
H6	O17	0.978488
O7	H11	0.963199
O7	H8	0.963266
O9	H12	1.013445
O9	H10	1.046649
O13	H14	0.980245
O15	H16	0.996399
O15	H28	0.964188
O17	H18	0.962922
O19	H21	0.984241
O19	H20	0.979413
O22	H24	0.971632
O22	H23	0.973978
O25	H26	0.963561
O25	H27	0.995593

Solvation input


CPCM Dielectric	-0.13694795Eh
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	-687.04873989	Eh
Nuclear Repulsion	620.89480502	Eh
Electronic Energy	-1307.94354491	Eh
One Electron Energy	-2170.04167314	Eh
Two Electron Energy	862.09812823	Eh
Potential Energy	-1369.66293512	Eh
Kinetic Energy	682.61419524	Eh
Virial Ratio	2.00649641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04668	0.20450	-0.84218
y	-0.38840	0.55854	0.17014
z	-1.02359	0.06001	-0.96358
μ [Debye]			3.28147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04873989	Eh
Dispersion correction	-0.01091554	Eh
Final Single Point Energy	-686.9777989	Eh
CPCM Dielectric	-0.13694795	Eh
Nuclear Repulsion	620.89480502	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.702738	-1.511942	0.257292
H	-2.105898	-2.306762	0.620102
H	-0.919019	-1.812553	-0.247202
H	1.938948	0.852809	0.747996
H	3.324726	-2.795127	0.108753
H	0.599578	-1.098108	-1.597971
O	-2.720017	2.371171	0.676525
H	-2.444491	3.293677	0.648964
O	1.086265	1.387709	0.485942
H	0.282910	1.054878	1.067713
H	-3.619342	2.386726	1.020845
H	0.845806	1.163006	-0.472387
O	2.573597	-2.416607	0.573153
H	1.880103	-2.318697	-0.113693
O	3.152123	0.110800	1.107435
H	2.964142	-0.852996	0.935045
O	0.566146	-2.001232	-1.222816
H	0.474098	-2.596198	-1.974306
O	-0.901613	0.607679	1.792061
H	-1.578404	1.265044	1.529145
H	-1.180517	-0.217148	1.333556
O	-2.322221	0.657239	-1.549844
H	-2.491393	1.337443	-0.873680
H	-2.334749	-0.171524	-1.043231
O	0.322307	0.671275	-1.865800
H	0.606509	1.181028	-2.632505
H	-0.670515	0.732887	-1.827999
H	3.271121	0.181302	2.061298

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	0.962241
O1	H3	0.979335
H4	O9	1.040124
H5	O13	0.960802
H6	O17	0.978515
O7	H11	0.963111
O7	H8	0.963167
O9	H12	1.013265
O9	H10	1.046238
O13	H14	0.980958
O15	H16	0.996974
O15	H28	0.963839
O17	H18	0.962909
O19	H21	0.984050
O19	H20	0.979438
O22	H24	0.971423
O22	H23	0.973907
O25	H26	0.963564
O25	H27	0.995450

Solvation input


CPCM Dielectric	-0.13700940Eh
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	-687.04875404	Eh
Nuclear Repulsion	620.77236718	Eh
Electronic Energy	-1307.82112122	Eh
One Electron Energy	-2169.79563881	Eh
Two Electron Energy	861.97451759	Eh
Potential Energy	-1369.66194452	Eh
Kinetic Energy	682.61319048	Eh
Virial Ratio	2.00649792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05062	0.20201	-0.84861
y	-0.37947	0.56012	0.18065
z	-1.03044	0.05961	-0.97084
μ [Debye]			3.30951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04875404	Eh
Dispersion correction	-0.01090913	Eh
Final Single Point Energy	-686.97783495	Eh
CPCM Dielectric	-0.1370094	Eh
Nuclear Repulsion	620.77236718	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.712436	-1.509801	0.268891
H	-2.118720	-2.301573	0.634887
H	-0.929667	-1.815347	-0.233986
H	1.935220	0.850136	0.759987
H	3.361109	-2.765023	0.053349
H	0.590115	-1.106252	-1.591350
O	-2.716985	2.375742	0.665427
H	-2.432916	3.295478	0.635999
O	1.083644	1.385827	0.492855
H	0.278259	1.056875	1.073336
H	-3.615614	2.397286	1.010791
H	0.846072	1.157901	-0.465324
O	2.605366	-2.414532	0.536961
H	1.898028	-2.316337	-0.137009
O	3.143334	0.108820	1.126358
H	2.968614	-0.853523	0.932637
O	0.555522	-2.008433	-1.213713
H	0.465625	-2.606653	-1.962922
O	-0.909714	0.614584	1.796961
H	-1.583716	1.272679	1.528524
H	-1.188472	-0.212087	1.342238
O	-2.318941	0.655483	-1.554010
H	-2.488430	1.337527	-0.879966
H	-2.336306	-0.172693	-1.047383
O	0.326360	0.664045	-1.859652
H	0.616077	1.171170	-2.625975
H	-0.666556	0.727366	-1.827339
H	3.242516	0.167029	2.083769

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	0.962249
O1	H3	0.979271
H4	O9	1.040916
H5	O13	0.963261
H6	O17	0.978640
O7	H11	0.962951
O7	H8	0.963055
O9	H12	1.013162
O9	H10	1.045855
O13	H14	0.981939
O15	H16	0.997075
O15	H28	0.964293
O17	H18	0.962945
O19	H21	0.983801
O19	H20	0.979503
O22	H24	0.971004
O22	H23	0.973779
O25	H26	0.963516
O25	H27	0.995458

Solvation input


CPCM Dielectric	-0.13709718Eh
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	-687.04877854	Eh
Nuclear Repulsion	620.51432642	Eh
Electronic Energy	-1307.56310496	Eh
One Electron Energy	-2169.28400180	Eh
Two Electron Energy	861.72089684	Eh
Potential Energy	-1369.65654196	Eh
Kinetic Energy	682.60776342	Eh
Virial Ratio	2.00650595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05661	0.19921	-0.85740
y	-0.36833	0.56159	0.19326
z	-1.04626	0.06152	-0.98474
μ [Debye]			3.35498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04877854	Eh
Dispersion correction	-0.01089892	Eh
Final Single Point Energy	-686.97788281	Eh
CPCM Dielectric	-0.13709718	Eh
Nuclear Repulsion	620.51432642	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.713803	-1.511446	0.271234
H	-2.120850	-2.302348	0.638133
H	-0.930578	-1.817700	-0.230626
H	1.935266	0.851850	0.765479
H	3.370385	-2.759354	0.039030
H	0.588133	-1.107430	-1.589037
O	-2.719798	2.379985	0.662934
H	-2.433638	3.299005	0.632069
O	1.082560	1.384845	0.495045
H	0.276049	1.055150	1.073532
H	-3.618732	2.404490	1.007288
H	0.848736	1.153634	-0.463361
O	2.615969	-2.413245	0.527717
H	1.902412	-2.317743	-0.139941
O	3.141285	0.107899	1.129630
H	2.970081	-0.852629	0.930720
O	0.554291	-2.009535	-1.211015
H	0.461463	-2.607597	-1.960051
O	-0.913647	0.615553	1.795962
H	-1.587039	1.273359	1.525391
H	-1.192562	-0.211546	1.342046
O	-2.316621	0.655580	-1.552507
H	-2.486473	1.338583	-0.879440
H	-2.334276	-0.171420	-1.044122
O	0.327462	0.661905	-1.858352
H	0.618081	1.167452	-2.625304
H	-0.665395	0.727288	-1.825103
H	3.238610	0.161092	2.086980

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	0.962200
O1	H3	0.979335
H4	O9	1.041310
H5	O13	0.963198
H6	O17	0.978693
O7	H11	0.962945
O7	H8	0.963036
O9	H12	1.013249
O9	H10	1.045852
O13	H14	0.981861
O15	H16	0.995736
O15	H28	0.963753
O17	H18	0.962990
O19	H21	0.983832
O19	H20	0.979476
O22	H24	0.970925
O22	H23	0.973839
O25	H26	0.963459
O25	H27	0.995563

Solvation input


CPCM Dielectric	-0.13703853Eh
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	-687.04879635	Eh
Nuclear Repulsion	620.45022134	Eh
Electronic Energy	-1307.49901769	Eh
One Electron Energy	-2169.15250173	Eh
Two Electron Energy	861.65348403	Eh
Potential Energy	-1369.65913141	Eh
Kinetic Energy	682.61033506	Eh
Virial Ratio	2.00650219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06061	0.19941	-0.86119
y	-0.36784	0.56120	0.19335
z	-1.04773	0.06348	-0.98426
μ [Debye]			3.36037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04879635	Eh
Dispersion correction	-0.01089735	Eh
Final Single Point Energy	-686.97790261	Eh
CPCM Dielectric	-0.13703853	Eh
Nuclear Repulsion	620.45022134	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF27_orca
O	-1.713803	-1.511446	0.271234
H	-2.120850	-2.302348	0.638133
H	-0.930578	-1.817700	-0.230626
H	1.935266	0.851850	0.765479
H	3.370385	-2.759354	0.039030
H	0.588133	-1.107430	-1.589037
O	-2.719798	2.379985	0.662934
H	-2.433638	3.299005	0.632069
O	1.082560	1.384845	0.495045
H	0.276049	1.055150	1.073532
H	-3.618732	2.404490	1.007288
H	0.848736	1.153634	-0.463361
O	2.615969	-2.413245	0.527717
H	1.902412	-2.317743	-0.139941
O	3.141285	0.107899	1.129630
H	2.970081	-0.852629	0.930720
O	0.554291	-2.009535	-1.211015
H	0.461463	-2.607597	-1.960051
O	-0.913647	0.615553	1.795962
H	-1.587039	1.273359	1.525391
H	-1.192562	-0.211546	1.342046
O	-2.316621	0.655580	-1.552507
H	-2.486473	1.338583	-0.879440
H	-2.334276	-0.171420	-1.044122
O	0.327462	0.661905	-1.858352
H	0.618081	1.167452	-2.625304
H	-0.665395	0.727288	-1.825103
H	3.238610	0.161092	2.086980

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	0.962200
O1	H3	0.979335
H4	O9	1.041310
H5	O13	0.963198
H6	O17	0.978693
O7	H11	0.962945
O7	H8	0.963036
O9	H12	1.013249
O9	H10	1.045852
O13	H14	0.981861
O15	H16	0.995736
O15	H28	0.963753
O17	H18	0.962990
O19	H21	0.983832
O19	H20	0.979476
O22	H24	0.970925
O22	H23	0.973839
O25	H26	0.963459
O25	H27	0.995563

Solvation input


CPCM Dielectric	-0.13703752Eh
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	-687.04878465	Eh
Nuclear Repulsion	620.45022134	Eh
Electronic Energy	-1307.49900599	Eh
One Electron Energy	-2169.15178360	Eh
Two Electron Energy	861.65277761	Eh
Potential Energy	-1369.65831965	Eh
Kinetic Energy	682.60953500	Eh
Virial Ratio	2.00650335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06061	0.19951	-0.86110
y	-0.36784	0.56117	0.19333
z	-1.04773	0.06344	-0.98429
μ [Debye]			3.36026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04878465	Eh
Dispersion correction	-0.01089735	Eh
Final Single Point Energy	-686.97789091	Eh
CPCM Dielectric	-0.13703752	Eh
Nuclear Repulsion	620.45022134	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497418
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