/9H2O/9Agua-solo/basicity/water CONF10

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF10_orca
O	-0.667494	-1.359768	-1.889498
H	-0.721220	-2.040479	-2.568151
H	-0.500213	-1.834746	-1.047243
H	0.793610	1.146255	-0.495185
H	3.286266	-1.777775	0.845274
H	-3.643861	-0.078045	-1.468010
O	2.002223	0.410068	2.742800
H	2.599797	0.341565	3.494559
O	0.186503	1.733473	0.119462
H	-0.360370	1.075632	0.693313
H	2.164979	1.289561	2.385649
H	-0.506954	2.185926	-0.487727
O	2.462345	-1.292860	0.735017
H	2.384813	-0.685043	1.509755
O	1.580934	0.243638	-1.345031
H	0.882233	-0.328959	-1.719675
O	-2.794846	0.210454	-1.118863
H	-2.124492	-0.395704	-1.498500
O	-1.284756	0.072223	1.383319
H	-0.858204	-0.799798	1.240000
H	-2.019961	0.074493	0.747226
O	-0.050483	-2.272492	0.610718
H	-0.184830	-3.145839	0.991718
H	0.908200	-2.072703	0.693710
O	-1.662979	2.655249	-1.376989
H	-2.183415	3.283038	-0.863616
H	-2.194595	1.825587	-1.379079
H	2.033705	-0.326379	-0.685120

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	0.962717
O1	H3	0.981316
H4	O9	1.044603
H5	O13	0.962364
H6	O17	0.962269
O7	H11	0.963096
O7	H8	0.962771
O9	H10	1.030112
O9	H12	1.026779
O13	H14	0.987761
O15	H28	0.982549
O15	H16	0.977961
O17	H18	0.980268
O19	H21	0.972186
O19	H20	0.981279
O22	H23	0.962260
O22	H24	0.982790
O25	H26	0.963600
O25	H27	0.985373

Solvation input


CPCM Dielectric	-0.13613558Eh
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	-687.04713489	Eh
Nuclear Repulsion	633.03593594	Eh
Electronic Energy	-1320.08307083	Eh
One Electron Energy	-2194.43211501	Eh
Two Electron Energy	874.34904418	Eh
Potential Energy	-1369.63946734	Eh
Kinetic Energy	682.59233245	Eh
Virial Ratio	2.00652630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.19687	0.16673	0.36359
y	-2.57085	0.37126	-2.19959
z	0.56456	0.15452	0.71908
μ [Debye]			5.95425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04713489	Eh
Dispersion correction	-0.01143687	Eh
Final Single Point Energy	-686.97547196	Eh
CPCM Dielectric	-0.13613558	Eh
Nuclear Repulsion	633.03593594	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF10_orca
O	-0.664816	-1.360321	-1.890420
H	-0.719447	-2.040787	-2.569198
H	-0.499201	-1.835846	-1.048236
H	0.790866	1.147651	-0.496452
H	3.282420	-1.778072	0.845364
H	-3.640483	-0.077790	-1.472551
O	1.999886	0.413399	2.749088
H	2.619213	0.338714	3.482842
O	0.184483	1.733467	0.120083
H	-0.360623	1.074617	0.694090
H	2.159958	1.291943	2.388981
H	-0.509791	2.187178	-0.485647
O	2.458688	-1.292613	0.735166
H	2.380273	-0.686441	1.511097
O	1.580508	0.245219	-1.344841
H	0.882437	-0.327902	-1.720023
O	-2.793082	0.210366	-1.119714
H	-2.121526	-0.395270	-1.497818
O	-1.284315	0.070874	1.385893
H	-0.858293	-0.801308	1.241401
H	-2.021000	0.073209	0.751647
O	-0.052528	-2.274124	0.611257
H	-0.186668	-3.146878	0.993672
H	0.906105	-2.073819	0.694297
O	-1.662035	2.656211	-1.377994
H	-2.184443	3.283835	-0.866090
H	-2.192431	1.825878	-1.381279
H	2.032788	-0.324818	-0.684786

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	0.962683
O1	H3	0.981237
H4	O9	1.044508
H5	O13	0.962470
H6	O17	0.962090
O7	H11	0.962881
O7	H8	0.963088
O9	H10	1.029907
O9	H12	1.027024
O13	H14	0.987756
O15	H28	0.982432
O15	H16	0.978025
O17	H18	0.980176
O19	H21	0.972100
O19	H20	0.981363
O22	H23	0.962255
O22	H24	0.982850
O25	H26	0.963778
O25	H27	0.985284

Solvation input


CPCM Dielectric	-0.13636558Eh
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	-687.04711653	Eh
Nuclear Repulsion	632.93491323	Eh
Electronic Energy	-1319.98202976	Eh
One Electron Energy	-2194.22371939	Eh
Two Electron Energy	874.24168963	Eh
Potential Energy	-1369.63808045	Eh
Kinetic Energy	682.59096392	Eh
Virial Ratio	2.00652829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20886	0.16656	0.37543
y	-2.57726	0.37087	-2.20639
z	0.54504	0.15130	0.69634
μ [Debye]			5.95778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04711653	Eh
Dispersion correction	-0.01143446	Eh
Final Single Point Energy	-686.9754991	Eh
CPCM Dielectric	-0.13636558	Eh
Nuclear Repulsion	632.93491323	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF10_orca
O	-0.663170	-1.361084	-1.891071
H	-0.717494	-2.041321	-2.570115
H	-0.497819	-1.836878	-1.049064
H	0.791819	1.146949	-0.491420
H	3.279616	-1.779691	0.844792
H	-3.638368	-0.078074	-1.475129
O	2.002740	0.414709	2.749512
H	2.622411	0.338743	3.482264
O	0.182329	1.734056	0.120690
H	-0.363540	1.076664	0.695380
H	2.162132	1.294236	2.391420
H	-0.509819	2.185538	-0.489520
O	2.456110	-1.293961	0.734329
H	2.380520	-0.684242	1.507172
O	1.579066	0.246854	-1.345002
H	0.880976	-0.326202	-1.720390
O	-2.791486	0.210254	-1.121177
H	-2.119521	-0.394826	-1.499242
O	-1.283851	0.069560	1.388468
H	-0.857496	-0.802401	1.243248
H	-2.020888	0.071645	0.754887
O	-0.054469	-2.275470	0.612011
H	-0.188642	-3.148061	0.994804
H	0.904118	-2.074934	0.695423
O	-1.662457	2.656719	-1.378652
H	-2.183893	3.284861	-0.866428
H	-2.193519	1.826872	-1.381587
H	2.031545	-0.323947	-0.685779

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	0.962691
O1	H3	0.981171
H4	O9	1.044438
H5	O13	0.962444
H6	O17	0.962094
O7	H11	0.962914
O7	H8	0.962647
O9	H10	1.029760
O9	H12	1.027259
O13	H14	0.987298
O15	H28	0.982408
O15	H16	0.978079
O17	H18	0.980098
O19	H21	0.971932
O19	H20	0.981419
O22	H23	0.962262
O22	H24	0.982884
O25	H26	0.963759
O25	H27	0.985232

Solvation input


CPCM Dielectric	-0.13635035Eh
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	-687.04710889	Eh
Nuclear Repulsion	632.85255082	Eh
Electronic Energy	-1319.89965971	Eh
One Electron Energy	-2194.06032528	Eh
Two Electron Energy	874.16066556	Eh
Potential Energy	-1369.64023089	Eh
Kinetic Energy	682.59312199	Eh
Virial Ratio	2.00652510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21396	0.16637	0.38033
y	-2.57510	0.37145	-2.20366
z	0.54352	0.14999	0.69351
μ [Debye]			5.95113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04710889	Eh
Dispersion correction	-0.01143063	Eh
Final Single Point Energy	-686.97553528	Eh
CPCM Dielectric	-0.13635035	Eh
Nuclear Repulsion	632.85255082	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF10_orca
O	-0.661060	-1.362008	-1.891793
H	-0.715224	-2.042162	-2.570962
H	-0.497083	-1.837970	-1.049677
H	0.788386	1.148640	-0.493825
H	3.276703	-1.780288	0.843911
H	-3.636101	-0.077861	-1.478274
O	2.006288	0.416305	2.750738
H	2.627292	0.340682	3.481907
O	0.181010	1.733838	0.121933
H	-0.362777	1.074963	0.696495
H	2.165777	1.295461	2.391477
H	-0.512771	2.187642	-0.485192
O	2.453385	-1.294297	0.733562
H	2.377813	-0.685853	1.506739
O	1.577787	0.248418	-1.345799
H	0.880375	-0.325752	-1.720842
O	-2.789488	0.210592	-1.123639
H	-2.117529	-0.395019	-1.500707
O	-1.283233	0.068105	1.391486
H	-0.858078	-0.804444	1.245929
H	-2.020552	0.070878	0.758507
O	-0.056581	-2.276788	0.612976
H	-0.190483	-3.149352	0.995961
H	0.902087	-2.076151	0.695640
O	-1.661469	2.657178	-1.378705
H	-2.184734	3.285726	-0.868964
H	-2.192801	1.827472	-1.383473
H	2.030010	-0.321387	-0.685590

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	0.962712
O1	H3	0.981116
H4	O9	1.044280
H5	O13	0.962402
H6	O17	0.962146
O7	H11	0.963027
O7	H8	0.962275
O9	H10	1.029535
O9	H12	1.027556
O13	H14	0.986771
O15	H28	0.982374
O15	H16	0.978117
O17	H18	0.980038
O19	H21	0.971756
O19	H20	0.981471
O22	H23	0.962276
O22	H24	0.982921
O25	H26	0.963698
O25	H27	0.985266

Solvation input


CPCM Dielectric	-0.13632672Eh
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	-687.04703371	Eh
Nuclear Repulsion	632.76342079	Eh
Electronic Energy	-1319.81045449	Eh
One Electron Energy	-2193.88465492	Eh
Two Electron Energy	874.07420043	Eh
Potential Energy	-1369.64085599	Eh
Kinetic Energy	682.59382228	Eh
Virial Ratio	2.00652396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20925	0.16535	0.37461
y	-2.57435	0.37154	-2.20281
z	0.53927	0.14871	0.68797
μ [Debye]			5.94259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04703371	Eh
Dispersion correction	-0.01142606	Eh
Final Single Point Energy	-686.97550857	Eh
CPCM Dielectric	-0.13632672	Eh
Nuclear Repulsion	632.76342079	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF10_orca
O	-0.657661	-1.363303	-1.892895
H	-0.711486	-2.043197	-2.572376
H	-0.496035	-1.839684	-1.050638
H	0.785957	1.150059	-0.491991
H	3.271871	-1.780602	0.843722
H	-3.632562	-0.077762	-1.485570
O	2.010290	0.419050	2.754827
H	2.643367	0.341429	3.476231
O	0.178128	1.734764	0.123461
H	-0.364333	1.075845	0.698608
H	2.167700	1.297442	2.392623
H	-0.515665	2.187881	-0.484836
O	2.448821	-1.294111	0.733557
H	2.373556	-0.686943	1.507397
O	1.575880	0.250733	-1.345397
H	0.877998	-0.322110	-1.721888
O	-2.787344	0.210453	-1.127344
H	-2.114008	-0.394189	-1.503446
O	-1.283138	0.066259	1.395084
H	-0.857450	-0.805955	1.248502
H	-2.021776	0.067947	0.763946
O	-0.059724	-2.278757	0.613937
H	-0.193912	-3.150908	0.997806
H	0.898790	-2.077688	0.697467
O	-1.661225	2.658022	-1.379575
H	-2.184926	3.285796	-0.869396
H	-2.191670	1.827660	-1.384865
H	2.027514	-0.321569	-0.687141

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	0.962729
O1	H3	0.981050
H4	O9	1.044087
H5	O13	0.962404
H6	O17	0.962178
O7	H11	0.963090
O7	H8	0.962931
O9	H10	1.029190
O9	H12	1.027954
O13	H14	0.986482
O15	H28	0.982244
O15	H16	0.978230
O17	H18	0.980013
O19	H21	0.971558
O19	H20	0.981557
O22	H23	0.962294
O22	H24	0.982932
O25	H26	0.963663
O25	H27	0.985343

Solvation input


CPCM Dielectric	-0.13642827Eh
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	-687.04695517	Eh
Nuclear Repulsion	632.60177948	Eh
Electronic Energy	-1319.64873465	Eh
One Electron Energy	-2193.55942394	Eh
Two Electron Energy	873.91068928	Eh
Potential Energy	-1369.63887734	Eh
Kinetic Energy	682.59192216	Eh
Virial Ratio	2.00652664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21598	0.16464	0.38062
y	-2.57890	0.37211	-2.20679
z	0.52666	0.14679	0.67345
μ [Debye]			5.94384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04695517	Eh
Dispersion correction	-0.01142033	Eh
Final Single Point Energy	-686.9754941	Eh
CPCM Dielectric	-0.13642827	Eh
Nuclear Repulsion	632.60177948	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF10_orca
O	-0.657815	-1.363214	-1.892847
H	-0.710827	-2.042698	-2.572780
H	-0.496390	-1.839974	-1.050750
H	0.785579	1.150255	-0.491833
H	3.270932	-1.781330	0.844203
H	-3.632713	-0.077375	-1.488975
O	2.011813	0.419180	2.754985
H	2.646831	0.340589	3.474685
O	0.178209	1.734710	0.124306
H	-0.364021	1.075494	0.699102
H	2.168730	1.297574	2.392942
H	-0.516003	2.187880	-0.483461
O	2.448126	-1.294251	0.734415
H	2.375653	-0.684013	1.506681
O	1.575175	0.250515	-1.345275
H	0.878135	-0.324196	-1.720517
O	-2.788274	0.210813	-1.129107
H	-2.114261	-0.394510	-1.502929
O	-1.283568	0.066037	1.395258
H	-0.859041	-0.806508	1.247439
H	-2.022827	0.069120	0.764833
O	-0.060214	-2.278836	0.613858
H	-0.194251	-3.150846	0.998069
H	0.898222	-2.077531	0.697377
O	-1.660959	2.657400	-1.378700
H	-2.185915	3.285079	-0.869500
H	-2.191335	1.826912	-1.385639
H	2.027971	-0.319710	-0.686033

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	0.962714
O1	H3	0.981063
H4	O9	1.044085
H5	O13	0.962450
H6	O17	0.962099
O7	H11	0.962951
O7	H8	0.963012
O9	H10	1.029062
O9	H12	1.027947
O13	H14	0.986933
O15	H28	0.982233
O15	H16	0.978245
O17	H18	0.980027
O19	H21	0.971570
O19	H20	0.981534
O22	H23	0.962281
O22	H24	0.982903
O25	H26	0.963766
O25	H27	0.985422

Solvation input


CPCM Dielectric	-0.13643154Eh
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	-687.04697398	Eh
Nuclear Repulsion	632.58347613	Eh
Electronic Energy	-1319.63045011	Eh
One Electron Energy	-2193.52407226	Eh
Two Electron Energy	873.89362215	Eh
Potential Energy	-1369.63930875	Eh
Kinetic Energy	682.59233476	Eh
Virial Ratio	2.00652606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21994	0.16484	0.38478
y	-2.57695	0.37264	-2.20431
z	0.52347	0.14712	0.67058
μ [Debye]			5.93754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04697398	Eh
Dispersion correction	-0.01141951	Eh
Final Single Point Energy	-686.97552101	Eh
CPCM Dielectric	-0.13643154	Eh
Nuclear Repulsion	632.58347613	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF10_orca
O	-0.657558	-1.362945	-1.892813
H	-0.710244	-2.042425	-2.572760
H	-0.497388	-1.839722	-1.050470
H	0.785785	1.150138	-0.490460
H	3.270638	-1.781151	0.844665
H	-3.632957	-0.077298	-1.492463
O	2.014281	0.419520	2.755359
H	2.651270	0.341238	3.473004
O	0.178177	1.734709	0.125334
H	-0.364346	1.075550	0.699686
H	2.170648	1.297334	2.391843
H	-0.516032	2.187479	-0.482802
O	2.447994	-1.293680	0.735214
H	2.374889	-0.685230	1.509175
O	1.574743	0.250588	-1.344694
H	0.877513	-0.323714	-1.720361
O	-2.789102	0.210487	-1.131041
H	-2.114349	-0.393729	-1.505220
O	-1.284387	0.065865	1.395411
H	-0.859752	-0.806563	1.247270
H	-2.023794	0.068985	0.765280
O	-0.060428	-2.278436	0.613830
H	-0.194299	-3.150349	0.998304
H	0.898090	-2.077099	0.696729
O	-1.660992	2.656061	-1.377857
H	-2.186222	3.284799	-0.870131
H	-2.192184	1.826029	-1.384925
H	2.026969	-0.319880	-0.685302

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	0.962703
O1	H3	0.981077
H4	O9	1.044085
H5	O13	0.962471
H6	O17	0.962049
O7	H11	0.962887
O7	H8	0.962755
O9	H10	1.028932
O9	H12	1.027986
O13	H14	0.987204
O15	H28	0.982212
O15	H16	0.978304
O17	H18	0.979989
O19	H21	0.971492
O19	H20	0.981525
O22	H23	0.962275
O22	H24	0.982937
O25	H26	0.963828
O25	H27	0.985479

Solvation input


CPCM Dielectric	-0.13641655Eh
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	-687.04698756	Eh
Nuclear Repulsion	632.57321316	Eh
Electronic Energy	-1319.62020072	Eh
One Electron Energy	-2193.50317326	Eh
Two Electron Energy	873.88297254	Eh
Potential Energy	-1369.64028989	Eh
Kinetic Energy	682.59330234	Eh
Virial Ratio	2.00652465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21933	0.16449	0.38382
y	-2.57648	0.37287	-2.20360
z	0.51871	0.14785	0.66656
μ [Debye]			5.93252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04698756	Eh
Dispersion correction	-0.01141906	Eh
Final Single Point Energy	-686.97553907	Eh
CPCM Dielectric	-0.13641655	Eh
Nuclear Repulsion	632.57321316	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF10_orca
O	-0.657558	-1.362945	-1.892813
H	-0.710244	-2.042425	-2.572760
H	-0.497388	-1.839722	-1.050470
H	0.785785	1.150138	-0.490460
H	3.270638	-1.781151	0.844665
H	-3.632957	-0.077298	-1.492463
O	2.014281	0.419520	2.755359
H	2.651270	0.341238	3.473004
O	0.178177	1.734709	0.125334
H	-0.364346	1.075550	0.699686
H	2.170648	1.297334	2.391843
H	-0.516032	2.187479	-0.482802
O	2.447994	-1.293680	0.735214
H	2.374889	-0.685230	1.509175
O	1.574743	0.250588	-1.344694
H	0.877513	-0.323714	-1.720361
O	-2.789102	0.210487	-1.131041
H	-2.114349	-0.393729	-1.505220
O	-1.284387	0.065865	1.395411
H	-0.859752	-0.806563	1.247270
H	-2.023794	0.068985	0.765280
O	-0.060428	-2.278436	0.613830
H	-0.194299	-3.150349	0.998304
H	0.898090	-2.077099	0.696729
O	-1.660992	2.656061	-1.377857
H	-2.186222	3.284799	-0.870131
H	-2.192184	1.826029	-1.384925
H	2.026969	-0.319880	-0.685302

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	0.962703
O1	H3	0.981077
H4	O9	1.044085
H5	O13	0.962471
H6	O17	0.962049
O7	H11	0.962887
O7	H8	0.962755
O9	H10	1.028932
O9	H12	1.027986
O13	H14	0.987204
O15	H28	0.982212
O15	H16	0.978304
O17	H18	0.979989
O19	H21	0.971492
O19	H20	0.981525
O22	H23	0.962275
O22	H24	0.982937
O25	H26	0.963828
O25	H27	0.985479

Solvation input


CPCM Dielectric	-0.13641311Eh
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	-687.04697777	Eh
Nuclear Repulsion	632.57321316	Eh
Electronic Energy	-1319.62019093	Eh
One Electron Energy	-2193.50295855	Eh
Two Electron Energy	873.88276762	Eh
Potential Energy	-1369.64003910	Eh
Kinetic Energy	682.59306134	Eh
Virial Ratio	2.00652500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21933	0.16442	0.38375
y	-2.57648	0.37296	-2.20352
z	0.51871	0.14818	0.66689
μ [Debye]			5.93253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04697777	Eh
Dispersion correction	-0.01141906	Eh
Final Single Point Energy	-686.97552928	Eh
CPCM Dielectric	-0.13641311	Eh
Nuclear Repulsion	632.57321316	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497315
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 )

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