/9H2O/9Agua-solo/basicity/water CONF189

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.526550	-1.949210	1.057189
H	0.856900	-2.393394	0.479516
H	2.038935	-2.653368	1.466943
H	1.709314	1.091012	0.224186
H	-0.878645	-2.223679	-0.756226
H	-2.610896	-1.551178	2.095758
O	-1.850072	-0.662776	-0.886369
H	-2.647041	-0.795544	-1.409973
O	0.980362	1.654909	0.662098
H	0.619147	1.058963	1.421639
H	-2.152519	-0.647689	0.046123
H	0.204197	1.771696	-0.050322
O	-0.345402	-3.013102	-0.536851
H	0.085291	-3.255728	-1.362099
O	2.711236	0.051742	-0.347280
H	3.572546	0.236169	0.043649
O	-2.436347	-0.653281	1.798325
H	-3.179709	-0.134527	2.121179
O	0.198656	0.023015	2.446028
H	-0.746950	-0.165740	2.289170
H	0.667725	-0.760174	2.086163
O	0.298907	2.431409	-3.379769
H	-0.287913	3.051874	-3.824445
H	1.077483	2.956236	-3.165750
O	-0.848620	1.894503	-0.985009
H	-0.449114	2.076619	-1.868214
H	-1.237619	0.994546	-1.042064
H	2.389041	-0.755881	0.115348

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	0.962432
O1	H2	0.989665
H4	O9	1.020352
H5	O13	0.977580
H6	O17	0.961849
O7	H11	0.980430
O7	H8	0.962781
O9	H10	1.030791
O9	H12	1.060006
O13	H14	0.961976
O15	H16	0.963688
O15	H28	0.984931
O17	H18	0.962251
O19	H21	0.981282
O19	H20	0.976936
O22	H24	0.963031
O22	H23	0.962845
O25	H26	0.986318
O25	H27	0.982089

Solvation input


CPCM Dielectric	-0.14109735Eh
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	-687.04280845	Eh
Nuclear Repulsion	606.44622883	Eh
Electronic Energy	-1293.48903727	Eh
One Electron Energy	-2141.95190703	Eh
Two Electron Energy	848.46286975	Eh
Potential Energy	-1369.68102454	Eh
Kinetic Energy	682.63821609	Eh
Virial Ratio	2.00645231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21312	-0.08022	-1.29334
y	-1.34791	0.43115	-0.91676
z	-0.60145	0.10910	-0.49235
μ [Debye]			4.21937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04280845	Eh
Dispersion correction	-0.01014528	Eh
Final Single Point Energy	-686.97583351	Eh
CPCM Dielectric	-0.14109735	Eh
Nuclear Repulsion	606.44622883	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.526343	-1.949603	1.055081
H	0.856215	-2.392677	0.476768
H	2.038145	-2.654701	1.464037
H	1.705627	1.089918	0.219887
H	-0.881565	-2.221450	-0.749822
H	-2.615435	-1.550695	2.099164
O	-1.848199	-0.666283	-0.883368
H	-2.644569	-0.798645	-1.408729
O	0.980538	1.655287	0.662713
H	0.621681	1.058250	1.423118
H	-2.153753	-0.648468	0.048180
H	0.199769	1.774217	-0.045104
O	-0.345330	-3.010652	-0.539406
H	0.087607	-3.241765	-1.367258
O	2.712656	0.052123	-0.345626
H	3.573051	0.236713	0.046791
O	-2.433987	-0.654226	1.796342
H	-3.174242	-0.126893	2.116413
O	0.197811	0.022235	2.445496
H	-0.747634	-0.166635	2.288296
H	0.667108	-0.761071	2.086309
O	0.298168	2.429212	-3.380577
H	-0.287669	3.051685	-3.823872
H	1.077378	2.952649	-3.165547
O	-0.849382	1.891246	-0.985974
H	-0.448099	2.072928	-1.868553
H	-1.236482	0.990103	-1.042112
H	2.389711	-0.755367	0.116302

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	0.962471
O1	H2	0.989865
H4	O9	1.020535
H5	O13	0.977068
H6	O17	0.963474
O7	H11	0.980542
O7	H8	0.963187
O9	H10	1.031236
O9	H12	1.060542
O13	H14	0.962386
O15	H16	0.963506
O15	H28	0.984739
O17	H18	0.963589
O19	H21	0.981236
O19	H20	0.976857
O22	H24	0.963012
O22	H23	0.962906
O25	H26	0.986399
O25	H27	0.982373

Solvation input


CPCM Dielectric	-0.14115101Eh
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	-687.04293807	Eh
Nuclear Repulsion	606.62870547	Eh
Electronic Energy	-1293.67164354	Eh
One Electron Energy	-2142.31173791	Eh
Two Electron Energy	848.64009437	Eh
Potential Energy	-1369.67323598	Eh
Kinetic Energy	682.63029791	Eh
Virial Ratio	2.00646417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22172	-0.08485	-1.30657
y	-1.32765	0.43310	-0.89455
z	-0.59196	0.11188	-0.48008
μ [Debye]			4.20575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04293807	Eh
Dispersion correction	-0.01015311	Eh
Final Single Point Energy	-686.97586906	Eh
CPCM Dielectric	-0.14115101	Eh
Nuclear Repulsion	606.62870547	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.526580	-1.949939	1.050206
H	0.854913	-2.390010	0.470612
H	2.036942	-2.657501	1.456811
H	1.712272	1.093801	0.232865
H	-0.882887	-2.208802	-0.744867
H	-2.622870	-1.546974	2.103536
O	-1.845513	-0.671909	-0.876910
H	-2.640974	-0.806684	-1.403997
O	0.978066	1.655740	0.665458
H	0.615284	1.055749	1.422715
H	-2.154587	-0.653765	0.054127
H	0.203795	1.762496	-0.052098
O	-0.345869	-2.999772	-0.544831
H	0.090124	-3.217754	-1.375353
O	2.713172	0.055419	-0.341943
H	3.575103	0.236243	0.048276
O	-2.429798	-0.653217	1.792674
H	-3.164821	-0.112203	2.107425
O	0.195826	0.020635	2.445218
H	-0.749365	-0.170336	2.288553
H	0.666387	-0.761991	2.086533
O	0.296382	2.422849	-3.380065
H	-0.286767	3.047786	-3.823687
H	1.076939	2.944034	-3.164454
O	-0.851793	1.884929	-0.985241
H	-0.453425	2.069232	-1.868687
H	-1.237623	0.982774	-1.041029
H	2.390004	-0.753374	0.117127

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	0.962518
O1	H2	0.990317
H4	O9	1.020770
H5	O13	0.976748
H6	O17	0.965771
O7	H8	0.963713
O7	H11	0.981166
O9	H10	1.032007
O9	H12	1.061027
O13	H14	0.963002
O15	H16	0.963272
O15	H28	0.984545
O17	H18	0.965413
O19	H21	0.981115
O19	H20	0.976934
O22	H24	0.963011
O22	H23	0.963021
O25	H26	0.986479
O25	H27	0.982782

Solvation input


CPCM Dielectric	-0.14142855Eh
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	-687.04317229	Eh
Nuclear Repulsion	607.19973804	Eh
Electronic Energy	-1294.24291033	Eh
One Electron Energy	-2143.45358320	Eh
Two Electron Energy	849.21067287	Eh
Potential Energy	-1369.67182666	Eh
Kinetic Energy	682.62865437	Eh
Virial Ratio	2.00646694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21766	-0.09887	-1.31653
y	-1.31578	0.43645	-0.87933
z	-0.59165	0.11736	-0.47429
μ [Debye]			4.20084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04317229	Eh
Dispersion correction	-0.0101734	Eh
Final Single Point Energy	-686.97589272	Eh
CPCM Dielectric	-0.14142855	Eh
Nuclear Repulsion	607.19973804	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.527302	-1.950356	1.047812
H	0.854521	-2.388045	0.467244
H	2.036660	-2.659729	1.452459
H	1.710030	1.093553	0.231908
H	-0.883945	-2.201724	-0.745109
H	-2.627967	-1.542343	2.105768
O	-1.845100	-0.674852	-0.873153
H	-2.640130	-0.811818	-1.400156
O	0.977273	1.655571	0.666821
H	0.615276	1.054550	1.424105
H	-2.154265	-0.656356	0.058431
H	0.201244	1.763411	-0.048654
O	-0.344181	-2.992923	-0.549545
H	0.092142	-3.204568	-1.381358
O	2.714542	0.056794	-0.339543
H	3.575870	0.237633	0.052104
O	-2.429237	-0.651340	1.791915
H	-3.160735	-0.104728	2.103891
O	0.195145	0.019214	2.444516
H	-0.750127	-0.171808	2.286704
H	0.665992	-0.763151	2.085972
O	0.295672	2.418721	-3.380394
H	-0.286728	3.045123	-3.822944
H	1.076952	2.938668	-3.164283
O	-0.851893	1.880312	-0.985520
H	-0.452415	2.062626	-1.868795
H	-1.237282	0.977798	-1.039296
H	2.390909	-0.752754	0.118088

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	0.962494
O1	H2	0.990588
H4	O9	1.020758
H5	O13	0.977541
H6	O17	0.965341
O7	H8	0.963621
O7	H11	0.981720
O9	H10	1.032350
O9	H12	1.061016
O13	H14	0.962852
O15	H16	0.963315
O15	H28	0.984648
O17	H18	0.964989
O19	H21	0.980992
O19	H20	0.977207
O22	H24	0.963041
O22	H23	0.963026
O25	H26	0.986405
O25	H27	0.982827

Solvation input


CPCM Dielectric	-0.14143581Eh
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	-687.04324371	Eh
Nuclear Repulsion	607.49713343	Eh
Electronic Energy	-1294.54037714	Eh
One Electron Energy	-2144.03572155	Eh
Two Electron Energy	849.49534441	Eh
Potential Energy	-1369.67198160	Eh
Kinetic Energy	682.62873789	Eh
Virial Ratio	2.00646692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22400	-0.10472	-1.32872
y	-1.30651	0.43792	-0.86859
z	-0.58738	0.12047	-0.46691
μ [Debye]			4.20586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04324371	Eh
Dispersion correction	-0.01018398	Eh
Final Single Point Energy	-686.97586556	Eh
CPCM Dielectric	-0.14143581	Eh
Nuclear Repulsion	607.49713343	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.527849	-1.950302	1.046619
H	0.856537	-2.387058	0.463387
H	2.036870	-2.660108	1.450818
H	1.707314	1.092541	0.229021
H	-0.880697	-2.194738	-0.753337
H	-2.627462	-1.537428	2.104775
O	-1.847518	-0.676275	-0.870822
H	-2.642841	-0.812736	-1.396764
O	0.977375	1.654940	0.667817
H	0.617497	1.054521	1.426599
H	-2.154617	-0.654736	0.061743
H	0.198750	1.766043	-0.043726
O	-0.341860	-2.986882	-0.553984
H	0.092507	-3.203528	-1.384606
O	2.715934	0.057237	-0.337942
H	3.577190	0.239489	0.053660
O	-2.432287	-0.646871	1.793659
H	-3.164319	-0.104809	2.106625
O	0.194923	0.017874	2.443731
H	-0.750826	-0.171562	2.285319
H	0.664769	-0.764642	2.084298
O	0.296282	2.414465	-3.379546
H	-0.286765	3.039028	-3.823680
H	1.076884	2.935677	-3.164051
O	-0.851211	1.876174	-0.984733
H	-0.452048	2.059721	-1.867802
H	-1.235280	0.973362	-1.039216
H	2.392595	-0.751909	0.121131

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	0.962447
O1	H2	0.990745
H4	O9	1.020610
H5	O13	0.978560
H6	O17	0.963316
O7	H8	0.963211
O7	H11	0.982065
O9	H10	1.032359
O9	H12	1.060610
O13	H14	0.962051
O15	H16	0.963499
O15	H28	0.984893
O17	H18	0.963146
O19	H21	0.980958
O19	H20	0.977457
O22	H24	0.963037
O22	H23	0.962953
O25	H26	0.986322
O25	H27	0.982622

Solvation input


CPCM Dielectric	-0.14130127Eh
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	-687.04333862	Eh
Nuclear Repulsion	607.65443429	Eh
Electronic Energy	-1294.69777292	Eh
One Electron Energy	-2144.34864824	Eh
Two Electron Energy	849.65087532	Eh
Potential Energy	-1369.68195523	Eh
Kinetic Energy	682.63861661	Eh
Virial Ratio	2.00645249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22389	-0.11057	-1.33446
y	-1.30449	0.43885	-0.86564
z	-0.59224	0.12305	-0.46919
μ [Debye]			4.21530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04333862	Eh
Dispersion correction	-0.01018712	Eh
Final Single Point Energy	-686.97593375	Eh
CPCM Dielectric	-0.14130127	Eh
Nuclear Repulsion	607.65443429	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.529104	-1.949837	1.043150
H	0.857196	-2.383769	0.457786
H	2.037196	-2.661499	1.445239
H	1.708415	1.094119	0.233128
H	-0.882935	-2.188566	-0.754850
H	-2.637392	-1.530050	2.110536
O	-1.848728	-0.680054	-0.865401
H	-2.643239	-0.817385	-1.392187
O	0.975800	1.654260	0.670231
H	0.615921	1.052833	1.428540
H	-2.156063	-0.655891	0.067400
H	0.198802	1.762655	-0.043127
O	-0.335629	-2.978913	-0.564690
H	0.098851	-3.183360	-1.398577
O	2.718138	0.060233	-0.334491
H	3.579153	0.241221	0.058340
O	-2.434552	-0.643203	1.795101
H	-3.161879	-0.093121	2.104436
O	0.194310	0.015380	2.443233
H	-0.751518	-0.174049	2.284556
H	0.664561	-0.766539	2.082989
O	0.295422	2.405982	-3.379915
H	-0.286784	3.031904	-3.823163
H	1.076927	2.925605	-3.163768
O	-0.851182	1.870449	-0.983951
H	-0.452103	2.051568	-1.867448
H	-1.236091	0.967879	-1.036141
H	2.393895	-0.750327	0.122064

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	0.962443
O1	H2	0.991165
H4	O9	1.020560
H5	O13	0.979976
H6	O17	0.962882
O7	H8	0.963126
O7	H11	0.982424
O9	H10	1.032599
O9	H12	1.060356
O13	H14	0.962257
O15	H16	0.963545
O15	H28	0.985182
O17	H18	0.962955
O19	H21	0.980974
O19	H20	0.977575
O22	H24	0.963056
O22	H23	0.962918
O25	H26	0.986223
O25	H27	0.982604

Solvation input


CPCM Dielectric	-0.14134961Eh
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	-687.04344616	Eh
Nuclear Repulsion	607.92046933	Eh
Electronic Energy	-1294.96391549	Eh
One Electron Energy	-2144.87228579	Eh
Two Electron Energy	849.90837030	Eh
Potential Energy	-1369.67980995	Eh
Kinetic Energy	682.63636379	Eh
Virial Ratio	2.00645597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23207	-0.11897	-1.35104
y	-1.28886	0.44009	-0.84877
z	-0.58827	0.12711	-0.46116
μ [Debye]			4.22152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04344616	Eh
Dispersion correction	-0.01019534	Eh
Final Single Point Energy	-686.97595866	Eh
CPCM Dielectric	-0.14134961	Eh
Nuclear Repulsion	607.92046933	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.529661	-1.949510	1.041092
H	0.859428	-2.380891	0.451579
H	2.036972	-2.662841	1.441235
H	1.708134	1.094010	0.234183
H	-0.878421	-2.181180	-0.759001
H	-2.646283	-1.525940	2.116249
O	-1.850998	-0.681225	-0.862458
H	-2.645267	-0.820543	-1.389334
O	0.975142	1.653344	0.671655
H	0.615274	1.050737	1.429275
H	-2.157901	-0.659605	0.070505
H	0.198259	1.761275	-0.042019
O	-0.332649	-2.973043	-0.571821
H	0.102739	-3.174236	-1.406148
O	2.719876	0.061530	-0.332638
H	3.579517	0.244343	0.062132
O	-2.436176	-0.641205	1.796967
H	-3.160133	-0.083416	2.103086
O	0.194413	0.013311	2.443650
H	-0.751563	-0.174890	2.285031
H	0.664041	-0.768593	2.082434
O	0.295321	2.399622	-3.380056
H	-0.286816	3.026016	-3.822756
H	1.077216	2.918696	-3.164087
O	-0.851754	1.868372	-0.983228
H	-0.451683	2.047031	-1.866762
H	-1.236652	0.965593	-1.033519
H	2.395934	-0.749212	0.123793

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	0.962455
O1	H2	0.991377
H4	O9	1.020546
H5	O13	0.979771
H6	O17	0.963764
O7	H8	0.963261
O7	H11	0.982383
O9	H10	1.032777
O9	H12	1.060437
O13	H14	0.962363
O15	H16	0.963456
O15	H28	0.985175
O17	H18	0.963821
O19	H21	0.981021
O19	H20	0.977471
O22	H24	0.963037
O22	H23	0.962931
O25	H26	0.986209
O25	H27	0.982693

Solvation input


CPCM Dielectric	-0.14140777Eh
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	-687.04341987	Eh
Nuclear Repulsion	608.01876383	Eh
Electronic Energy	-1295.06218370	Eh
One Electron Energy	-2145.06625255	Eh
Two Electron Energy	850.00406885	Eh
Potential Energy	-1369.67707896	Eh
Kinetic Energy	682.63365909	Eh
Virial Ratio	2.00645992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23244	-0.12152	-1.35396
y	-1.28086	0.44023	-0.84063
z	-0.58799	0.12887	-0.45912
μ [Debye]			4.21560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04341987	Eh
Dispersion correction	-0.01019838	Eh
Final Single Point Energy	-686.97589432	Eh
CPCM Dielectric	-0.14140777	Eh
Nuclear Repulsion	608.01876383	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.531354	-1.948142	1.038896
H	0.859274	-2.378739	0.451203
H	2.038239	-2.662024	1.438558
H	1.708552	1.094139	0.235624
H	-0.879195	-2.182787	-0.762166
H	-2.650731	-1.523054	2.119299
O	-1.853777	-0.681904	-0.860943
H	-2.648699	-0.820613	-1.387213
O	0.975039	1.652769	0.673033
H	0.615464	1.049513	1.430317
H	-2.160415	-0.657079	0.071880
H	0.198212	1.760099	-0.041013
O	-0.326273	-2.970070	-0.579127
H	0.108209	-3.166012	-1.415417
O	2.721596	0.063451	-0.331963
H	3.580199	0.245853	0.065092
O	-2.439809	-0.638063	1.799780
H	-3.163314	-0.079391	2.106004
O	0.194417	0.011511	2.444346
H	-0.751468	-0.176217	2.285755
H	0.664361	-0.769999	2.082374
O	0.296183	2.392937	-3.379837
H	-0.285645	3.019252	-3.823104
H	1.078374	2.911740	-3.164397
O	-0.852392	1.867760	-0.982081
H	-0.452189	2.046112	-1.865669
H	-1.236984	0.964805	-1.032344
H	2.397077	-0.748276	0.122170

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	0.962439
O1	H2	0.991206
H4	O9	1.020507
H5	O13	0.979306
H6	O17	0.964256
O7	H8	0.963380
O7	H11	0.982243
O9	H10	1.032807
O9	H12	1.060586
O13	H14	0.962574
O15	H16	0.963391
O15	H28	0.985114
O17	H18	0.964026
O19	H21	0.981137
O19	H20	0.977288
O22	H24	0.963013
O22	H23	0.962954
O25	H26	0.986255
O25	H27	0.982733

Solvation input


CPCM Dielectric	-0.14136950Eh
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	-687.04349797	Eh
Nuclear Repulsion	607.95372909	Eh
Electronic Energy	-1294.99722707	Eh
One Electron Energy	-2144.93957975	Eh
Two Electron Energy	849.94235269	Eh
Potential Energy	-1369.67626816	Eh
Kinetic Energy	682.63277018	Eh
Virial Ratio	2.00646135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24143	-0.12226	-1.36369
y	-1.27840	0.43974	-0.83866
z	-0.58525	0.12971	-0.45553
μ [Debye]			4.23079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04349797	Eh
Dispersion correction	-0.01019484	Eh
Final Single Point Energy	-686.97599936	Eh
CPCM Dielectric	-0.1413695	Eh
Nuclear Repulsion	607.95372909	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.532925	-1.946945	1.035719
H	0.864830	-2.375249	0.441712
H	2.039449	-2.662229	1.433267
H	1.709051	1.094967	0.238937
H	-0.874584	-2.176975	-0.768764
H	-2.661982	-1.515350	2.127352
O	-1.858821	-0.682106	-0.856731
H	-2.653483	-0.821955	-1.383100
O	0.974222	1.651996	0.676117
H	0.615332	1.047801	1.433052
H	-2.165615	-0.657251	0.075984
H	0.197546	1.758415	-0.038176
O	-0.317301	-2.962905	-0.593127
H	0.116387	-3.150867	-1.431726
O	2.723943	0.066723	-0.329502
H	3.582605	0.249632	0.067243
O	-2.446220	-0.632855	1.804723
H	-3.166393	-0.069289	2.108875
O	0.193743	0.007878	2.444786
H	-0.752266	-0.179302	2.286989
H	0.663810	-0.773201	2.081863
O	0.297096	2.379516	-3.380413
H	-0.283957	3.007175	-3.822797
H	1.080158	2.896897	-3.164666
O	-0.852574	1.865432	-0.980488
H	-0.451542	2.039002	-1.864678
H	-1.240895	0.963958	-1.028101
H	2.400257	-0.745302	0.124745

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	0.962415
O1	H2	0.991282
H4	O9	1.020481
H5	O13	0.979336
H6	O17	0.964075
O7	H8	0.963385
O7	H11	0.982190
O9	H10	1.032862
O9	H12	1.060549
O13	H14	0.962634
O15	H16	0.963412
O15	H28	0.985138
O17	H18	0.963724
O19	H21	0.981204
O19	H20	0.977174
O22	H24	0.963024
O22	H23	0.962955
O25	H26	0.986278
O25	H27	0.982708

Solvation input


CPCM Dielectric	-0.14130912Eh
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	-687.04349684	Eh
Nuclear Repulsion	607.94507138	Eh
Electronic Energy	-1294.98856822	Eh
One Electron Energy	-2144.92313425	Eh
Two Electron Energy	849.93456603	Eh
Potential Energy	-1369.67621162	Eh
Kinetic Energy	682.63271478	Eh
Virial Ratio	2.00646143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24312	-0.12261	-1.36572
y	-1.26932	0.43926	-0.83006
z	-0.58259	0.13138	-0.45121
μ [Debye]			4.22107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04349684	Eh
Dispersion correction	-0.0101913	Eh
Final Single Point Energy	-686.97601687	Eh
CPCM Dielectric	-0.14130912	Eh
Nuclear Repulsion	607.94507138	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF189_orca
O	1.532925	-1.946945	1.035719
H	0.864830	-2.375249	0.441712
H	2.039449	-2.662229	1.433267
H	1.709051	1.094967	0.238937
H	-0.874584	-2.176975	-0.768764
H	-2.661982	-1.515350	2.127352
O	-1.858821	-0.682106	-0.856731
H	-2.653483	-0.821955	-1.383100
O	0.974222	1.651996	0.676117
H	0.615332	1.047801	1.433052
H	-2.165615	-0.657251	0.075984
H	0.197546	1.758415	-0.038176
O	-0.317301	-2.962905	-0.593127
H	0.116387	-3.150867	-1.431726
O	2.723943	0.066723	-0.329502
H	3.582605	0.249632	0.067243
O	-2.446220	-0.632855	1.804723
H	-3.166393	-0.069289	2.108875
O	0.193743	0.007878	2.444786
H	-0.752266	-0.179302	2.286989
H	0.663810	-0.773201	2.081863
O	0.297096	2.379516	-3.380413
H	-0.283957	3.007175	-3.822797
H	1.080158	2.896897	-3.164666
O	-0.852574	1.865432	-0.980488
H	-0.451542	2.039002	-1.864678
H	-1.240895	0.963958	-1.028101
H	2.400257	-0.745302	0.124745

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	0.962415
O1	H2	0.991282
H4	O9	1.020481
H5	O13	0.979336
H6	O17	0.964075
O7	H8	0.963385
O7	H11	0.982190
O9	H10	1.032862
O9	H12	1.060549
O13	H14	0.962634
O15	H16	0.963412
O15	H28	0.985138
O17	H18	0.963724
O19	H21	0.981204
O19	H20	0.977174
O22	H24	0.963024
O22	H23	0.962955
O25	H26	0.986278
O25	H27	0.982708

Solvation input


CPCM Dielectric	-0.14130872Eh
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	-687.04349568	Eh
Nuclear Repulsion	607.94507138	Eh
Electronic Energy	-1294.98856706	Eh
One Electron Energy	-2144.92297377	Eh
Two Electron Energy	849.93440671	Eh
Potential Energy	-1369.67609907	Eh
Kinetic Energy	682.63260339	Eh
Virial Ratio	2.00646159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24312	-0.12265	-1.36576
y	-1.26932	0.43929	-0.83004
z	-0.58259	0.13144	-0.45115
μ [Debye]			4.22107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04349568	Eh
Dispersion correction	-0.0101913	Eh
Final Single Point Energy	-686.97601571	Eh
CPCM Dielectric	-0.14130872	Eh
Nuclear Repulsion	607.94507138	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF189_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497394
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