/9H2O/9Agua-solo/basicity/water CONF111

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.693311	-0.061657	-3.319995
H	1.916199	-0.855314	-3.832169
H	0.743540	-0.160705	-3.090974
H	1.755597	0.428017	-0.020220
H	3.535618	0.016854	-0.822471
H	0.674783	-0.465669	4.566908
O	-2.600124	1.301359	1.128196
H	-2.780175	1.922358	1.841591
O	1.110249	1.000639	0.563616
H	0.512879	0.372285	1.107688
H	-3.458941	0.942784	0.879246
H	0.439752	1.474358	-0.068157
O	2.649663	-0.370746	-0.859440
H	2.340744	-0.267867	-1.805884
O	-0.439916	-2.157690	-0.478960
H	-0.528701	-1.668366	0.363225
O	-0.259889	-0.640672	4.409679
H	-0.379777	-1.560637	4.671001
O	-0.592448	-0.481439	1.746928
H	-1.383868	0.083488	1.614637
H	-0.473295	-0.574533	2.725800
O	-0.840219	-0.293788	-2.368346
H	-0.756891	-1.011445	-1.688112
H	-1.601149	-0.521533	-2.914747
O	-0.712417	1.980890	-0.894700
H	-1.445987	1.904503	-0.256961
H	-0.838108	1.216342	-1.502654
H	0.508274	-2.314840	-0.569671

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	0.982001
O1	H2	0.970512
H4	O9	1.041746
H5	O13	0.967738
H6	O17	0.963825
O7	H11	0.963389
O7	H8	0.962803
O9	H10	1.023569
O9	H12	1.035912
O13	H14	1.000885
O15	H16	0.978057
O15	H28	0.965396
O17	H18	0.963845
O19	H20	0.981320
O19	H21	0.990482
O22	H23	0.992317
O22	H24	0.964073
O25	H27	0.984855
O25	H26	0.975024

Solvation input


CPCM Dielectric	-0.14167138Eh
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	-687.04252299	Eh
Nuclear Repulsion	610.01977607	Eh
Electronic Energy	-1297.06229907	Eh
One Electron Energy	-2148.55924782	Eh
Two Electron Energy	851.49694875	Eh
Potential Energy	-1369.61050841	Eh
Kinetic Energy	682.56798542	Eh
Virial Ratio	2.00655545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02313	0.02480	-0.99833
y	-1.34380	0.29509	-1.04871
z	1.11859	0.60976	1.72835
μ [Debye]			5.73099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04252299	Eh
Dispersion correction	-0.0106238	Eh
Final Single Point Energy	-686.97459349	Eh
CPCM Dielectric	-0.14167138	Eh
Nuclear Repulsion	610.01977607	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.697012	-0.069972	-3.314359
H	1.913034	-0.861378	-3.819368
H	0.743471	-0.159506	-3.097137
H	1.753084	0.430606	-0.023696
H	3.532690	0.013620	-0.820953
H	0.677060	-0.471316	4.568546
O	-2.599214	1.303600	1.128878
H	-2.784581	1.924194	1.841482
O	1.108351	1.002599	0.561800
H	0.512889	0.371929	1.105745
H	-3.456315	0.942716	0.878055
H	0.435939	1.476466	-0.067130
O	2.649797	-0.371828	-0.859065
H	2.347002	-0.262642	-1.802145
O	-0.443114	-2.156638	-0.477977
H	-0.524822	-1.664260	0.361272
O	-0.255970	-0.646817	4.407089
H	-0.374744	-1.565203	4.671244
O	-0.590286	-0.479291	1.748524
H	-1.381724	0.085069	1.616289
H	-0.472456	-0.574060	2.726018
O	-0.839293	-0.293087	-2.369575
H	-0.752655	-1.008540	-1.689239
H	-1.599083	-0.524045	-2.914012
O	-0.715863	1.982807	-0.896591
H	-1.451728	1.905761	-0.261797
H	-0.842422	1.219381	-1.505486
H	0.502638	-2.313147	-0.571397

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	0.982060
O1	H2	0.963340
H4	O9	1.041951
H5	O13	0.964118
H6	O17	0.963023
O7	H11	0.963209
O7	H8	0.962965
O9	H10	1.023814
O9	H12	1.035491
O13	H14	0.996497
O15	H16	0.976448
O15	H28	0.963156
O17	H18	0.962974
O19	H20	0.981001
O19	H21	0.989121
O22	H23	0.991078
O22	H24	0.962826
O25	H27	0.984677
O25	H26	0.974883

Solvation input


CPCM Dielectric	-0.14146683Eh
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	-687.04261134	Eh
Nuclear Repulsion	610.17205029	Eh
Electronic Energy	-1297.21466163	Eh
One Electron Energy	-2148.82226245	Eh
Two Electron Energy	851.60760082	Eh
Potential Energy	-1369.64851067	Eh
Kinetic Energy	682.60589933	Eh
Virial Ratio	2.00649967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03140	0.02747	-1.00393
y	-1.32955	0.29498	-1.03457
z	1.11407	0.61197	1.72603
μ [Debye]			5.71617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04261134	Eh
Dispersion correction	-0.01062444	Eh
Final Single Point Energy	-686.97475555	Eh
CPCM Dielectric	-0.14146683	Eh
Nuclear Repulsion	610.17205029	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.700769	-0.074221	-3.311226
H	1.915235	-0.866958	-3.811173
H	0.747120	-0.163138	-3.095620
H	1.750150	0.433063	-0.024031
H	3.531937	0.015835	-0.822513
H	0.680781	-0.478007	4.570327
O	-2.599379	1.305379	1.129399
H	-2.789970	1.926195	1.840611
O	1.105272	1.007497	0.558500
H	0.511088	0.377936	1.105888
H	-3.454696	0.941716	0.876619
H	0.432207	1.477373	-0.071959
O	2.651045	-0.372414	-0.854251
H	2.347595	-0.273510	-1.796555
O	-0.445489	-2.155218	-0.478495
H	-0.525027	-1.661334	0.359388
O	-0.251448	-0.654023	4.405901
H	-0.369266	-1.572135	4.670691
O	-0.587064	-0.476147	1.749194
H	-1.379239	0.087454	1.619672
H	-0.467636	-0.574244	2.725782
O	-0.839741	-0.290987	-2.372155
H	-0.752689	-1.003980	-1.690280
H	-1.598306	-0.524875	-2.916377
O	-0.720925	1.986773	-0.899129
H	-1.456306	1.907667	-0.264100
H	-0.847046	1.223168	-1.507607
H	0.499706	-2.311787	-0.571538

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	0.981753
O1	H2	0.961444
H4	O9	1.041722
H5	O13	0.963180
H6	O17	0.962844
O7	H11	0.963180
O7	H8	0.963099
O9	H10	1.024224
O9	H12	1.035026
O13	H14	0.994887
O15	H16	0.975856
O15	H28	0.962582
O17	H18	0.962769
O19	H20	0.980797
O19	H21	0.988742
O22	H23	0.990399
O22	H24	0.962446
O25	H27	0.984502
O25	H26	0.974836

Solvation input


CPCM Dielectric	-0.14165569Eh
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	-687.04257837	Eh
Nuclear Repulsion	610.08202973	Eh
Electronic Energy	-1297.12460810	Eh
One Electron Energy	-2148.63683892	Eh
Two Electron Energy	851.51223082	Eh
Potential Energy	-1369.67596525	Eh
Kinetic Energy	682.63338688	Eh
Virial Ratio	2.00645909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03559	0.02751	-1.00808
y	-1.34305	0.29585	-1.04720
z	1.11656	0.61512	1.73168
μ [Debye]			5.74668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04257837	Eh
Dispersion correction	-0.01062132	Eh
Final Single Point Energy	-686.97478531	Eh
CPCM Dielectric	-0.14165569	Eh
Nuclear Repulsion	610.08202973	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.704997	-0.082709	-3.310029
H	1.917204	-0.880873	-3.801641
H	0.751223	-0.168054	-3.094917
H	1.747961	0.440558	-0.024889
H	3.531910	0.011729	-0.815974
H	0.688323	-0.488464	4.571558
O	-2.600678	1.307702	1.128966
H	-2.796369	1.928762	1.838735
O	1.101413	1.013820	0.555881
H	0.509076	0.381920	1.103583
H	-3.454191	0.940705	0.874831
H	0.427613	1.482749	-0.073806
O	2.650057	-0.373761	-0.848546
H	2.350084	-0.272084	-1.790470
O	-0.448385	-2.152738	-0.478752
H	-0.525810	-1.657611	0.358215
O	-0.243722	-0.663975	4.405773
H	-0.360912	-1.582540	4.669228
O	-0.583594	-0.471268	1.750954
H	-1.376746	0.091120	1.623797
H	-0.462577	-0.572909	2.726870
O	-0.840574	-0.288721	-2.376114
H	-0.753437	-1.000389	-1.693787
H	-1.597912	-0.524964	-2.920821
O	-0.727141	1.990804	-0.902890
H	-1.462410	1.910566	-0.267762
H	-0.853409	1.227438	-1.511309
H	0.496664	-2.309652	-0.571796

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	0.981449
O1	H2	0.961135
H4	O9	1.041128
H5	O13	0.962979
H6	O17	0.962807
O7	H11	0.963201
O7	H8	0.963215
O9	H10	1.024763
O9	H12	1.034605
O13	H14	0.993752
O15	H16	0.975530
O15	H28	0.962495
O17	H18	0.962758
O19	H20	0.980581
O19	H21	0.988629
O22	H23	0.989765
O22	H24	0.962329
O25	H27	0.984299
O25	H26	0.974908

Solvation input


CPCM Dielectric	-0.14172364Eh
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	-687.04251251	Eh
Nuclear Repulsion	609.86382923	Eh
Electronic Energy	-1296.90634175	Eh
One Electron Energy	-2148.19192750	Eh
Two Electron Energy	851.28558576	Eh
Potential Energy	-1369.67415049	Eh
Kinetic Energy	682.63163798	Eh
Virial Ratio	2.00646157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03389	0.02785	-1.00604
y	-1.34946	0.29649	-1.05297
z	1.12292	0.61843	1.74134
μ [Debye]			5.77001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04251251	Eh
Dispersion correction	-0.01061234	Eh
Final Single Point Energy	-686.97479106	Eh
CPCM Dielectric	-0.14172364	Eh
Nuclear Repulsion	609.86382923	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.710649	-0.094754	-3.304849
H	1.921932	-0.893144	-3.797775
H	0.756008	-0.177953	-3.093811
H	1.742461	0.445378	-0.023443
H	3.531961	0.015148	-0.808799
H	0.700520	-0.503399	4.571149
O	-2.603654	1.309780	1.127286
H	-2.801119	1.931345	1.836120
O	1.096832	1.022856	0.552496
H	0.505088	0.393222	1.104889
H	-3.456831	0.942351	0.872748
H	0.423095	1.489972	-0.077883
O	2.651705	-0.375318	-0.837498
H	2.351801	-0.281802	-1.779984
O	-0.451582	-2.148924	-0.478951
H	-0.528088	-1.653448	0.357812
O	-0.231918	-0.677579	4.405721
H	-0.349341	-1.596715	4.667613
O	-0.579132	-0.464081	1.753083
H	-1.374732	0.094810	1.627130
H	-0.458155	-0.570313	2.728685
O	-0.842007	-0.286303	-2.381495
H	-0.756523	-0.997284	-1.698896
H	-1.598475	-0.523376	-2.927273
O	-0.735050	1.995658	-0.908002
H	-1.470003	1.914001	-0.272486
H	-0.860600	1.232665	-1.516690
H	0.493788	-2.305523	-0.572105

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	0.981223
O1	H2	0.961792
H4	O9	1.040204
H5	O13	0.963399
H6	O17	0.962884
O7	H11	0.963174
O7	H8	0.963214
O9	H10	1.025543
O9	H12	1.034165
O13	H14	0.993462
O15	H16	0.975460
O15	H28	0.962770
O17	H18	0.962905
O19	H20	0.980409
O19	H21	0.988797
O22	H23	0.989314
O22	H24	0.962456
O25	H27	0.984084
O25	H26	0.975041

Solvation input


CPCM Dielectric	-0.14166233Eh
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	-687.04246444	Eh
Nuclear Repulsion	609.53259929	Eh
Electronic Energy	-1296.57506373	Eh
One Electron Energy	-2147.54052112	Eh
Two Electron Energy	850.96545740	Eh
Potential Energy	-1369.67036158	Eh
Kinetic Energy	682.62789715	Eh
Virial Ratio	2.00646702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04284	0.02749	-1.01535
y	-1.35497	0.29753	-1.05744
z	1.11629	0.62399	1.74028
μ [Debye]			5.78374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04246444	Eh
Dispersion correction	-0.01059869	Eh
Final Single Point Energy	-686.97483806	Eh
CPCM Dielectric	-0.14166233	Eh
Nuclear Repulsion	609.53259929	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.735146	-0.147312	-3.289104
H	1.937555	-0.959388	-3.769007
H	0.775308	-0.206530	-3.093257
H	1.728750	0.479358	-0.014344
H	3.532714	0.020188	-0.775575
H	0.750229	-0.563954	4.570653
O	-2.617199	1.319112	1.122136
H	-2.828270	1.945437	1.823037
O	1.075315	1.062323	0.540711
H	0.489048	0.431825	1.103852
H	-3.465230	0.942742	0.862828
H	0.402201	1.515121	-0.097642
O	2.653655	-0.377371	-0.793482
H	2.358920	-0.316669	-1.740931
O	-0.465085	-2.131471	-0.479616
H	-0.535890	-1.632633	0.355591
O	-0.182846	-0.735290	4.403564
H	-0.300348	-1.657964	4.654680
O	-0.564643	-0.433368	1.761228
H	-1.368903	0.115615	1.650972
H	-0.432391	-0.562140	2.733827
O	-0.847034	-0.275822	-2.404514
H	-0.771111	-0.979617	-1.714851
H	-1.598196	-0.519379	-2.955865
O	-0.768166	2.016180	-0.928101
H	-1.499520	1.925294	-0.289251
H	-0.886115	1.253492	-1.537418
H	0.480601	-2.290025	-0.575750

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	0.981403
O1	H2	0.964751
H4	O9	1.036779
H5	O13	0.964945
H6	O17	0.963278
O7	H11	0.963354
O7	H8	0.963377
O9	H10	1.028768
O9	H12	1.032281
O13	H14	0.994089
O15	H16	0.975409
O15	H28	0.963692
O17	H18	0.963428
O19	H20	0.979986
O19	H21	0.989960
O22	H23	0.988295
O22	H24	0.963095
O25	H27	0.983297
O25	H26	0.975330

Solvation input


CPCM Dielectric	-0.14158335Eh
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	-687.04210242	Eh
Nuclear Repulsion	608.10803822	Eh
Electronic Energy	-1295.15014063	Eh
One Electron Energy	-2144.73619913	Eh
Two Electron Energy	849.58605849	Eh
Potential Energy	-1369.64494589	Eh
Kinetic Energy	682.60284348	Eh
Virial Ratio	2.00650343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05144	0.02192	-1.02952
y	-1.39485	0.30372	-1.09112
z	1.10299	0.64379	1.74678
μ [Debye]			5.85260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04210242	Eh
Dispersion correction	-0.01054248	Eh
Final Single Point Energy	-686.97485475	Eh
CPCM Dielectric	-0.14158335	Eh
Nuclear Repulsion	608.10803822	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.730374	-0.141256	-3.291977
H	1.935511	-0.950851	-3.772577
H	0.771875	-0.204621	-3.093121
H	1.730137	0.472657	-0.014740
H	3.531312	0.020187	-0.779332
H	0.744124	-0.555267	4.568114
O	-2.615685	1.317487	1.123500
H	-2.824951	1.945123	1.823582
O	1.079639	1.055809	0.544430
H	0.491750	0.427156	1.106830
H	-3.463890	0.941498	0.864398
H	0.406360	1.510827	-0.092694
O	2.651903	-0.374725	-0.802574
H	2.357892	-0.306729	-1.749442
O	-0.463304	-2.132225	-0.478744
H	-0.534043	-1.633292	0.356465
O	-0.189338	-0.725509	4.402964
H	-0.307832	-1.648635	4.651224
O	-0.568645	-0.437221	1.760285
H	-1.372562	0.112118	1.648914
H	-0.437448	-0.563856	2.732834
O	-0.845770	-0.277547	-2.400729
H	-0.769166	-0.982533	-1.711686
H	-1.597054	-0.519793	-2.952158
O	-0.761321	2.010919	-0.924141
H	-1.492877	1.921740	-0.285581
H	-0.880177	1.248330	-1.533603
H	0.481699	-2.292112	-0.576002

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	0.980958
O1	H2	0.963588
H4	O9	1.037249
H5	O13	0.964290
H6	O17	0.963124
O7	H11	0.963303
O7	H8	0.963241
O9	H10	1.028159
O9	H12	1.032605
O13	H14	0.993793
O15	H16	0.975455
O15	H28	0.963355
O17	H18	0.963242
O19	H20	0.980030
O19	H21	0.989495
O22	H23	0.988764
O22	H24	0.962904
O25	H27	0.983419
O25	H26	0.975134

Solvation input


CPCM Dielectric	-0.14152225Eh
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	-687.04222718	Eh
Nuclear Repulsion	608.48112116	Eh
Electronic Energy	-1295.52334834	Eh
One Electron Energy	-2145.46988943	Eh
Two Electron Energy	849.94654109	Eh
Potential Energy	-1369.65369230	Eh
Kinetic Energy	682.61146513	Eh
Virial Ratio	2.00649090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04811	0.02249	-1.02562
y	-1.39169	0.30212	-1.08957
z	1.10255	0.64089	1.74344
μ [Debye]			5.83986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04222718	Eh
Dispersion correction	-0.01055559	Eh
Final Single Point Energy	-686.9748904	Eh
CPCM Dielectric	-0.14152225	Eh
Nuclear Repulsion	608.48112116	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.733075	-0.155199	-3.289068
H	1.934271	-0.967696	-3.763066
H	0.773360	-0.208122	-3.094017
H	1.728138	0.476007	-0.011630
H	3.527569	0.028177	-0.777199
H	0.753790	-0.565238	4.561132
O	-2.618230	1.318778	1.125477
H	-2.833109	1.952480	1.818371
O	1.079463	1.060022	0.548399
H	0.490855	0.433470	1.112428
H	-3.462994	0.937273	0.863153
H	0.405593	1.513326	-0.089243
O	2.649876	-0.368277	-0.801293
H	2.356860	-0.308082	-1.748565
O	-0.466678	-2.124150	-0.476844
H	-0.533527	-1.622701	0.357047
O	-0.180807	-0.731342	4.399659
H	-0.301104	-1.657566	4.634531
O	-0.571101	-0.430954	1.762227
H	-1.378122	0.114784	1.656154
H	-0.437186	-0.564245	2.732968
O	-0.844055	-0.275918	-2.403059
H	-0.769753	-0.980218	-1.712481
H	-1.592011	-0.519294	-2.958081
O	-0.761312	2.007666	-0.924023
H	-1.492213	1.917140	-0.285299
H	-0.878748	1.246120	-1.535023
H	0.476588	-2.288491	-0.578265

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	0.980764
O1	H2	0.961928
H4	O9	1.037056
H5	O13	0.963380
H6	O17	0.962879
O7	H11	0.963320
O7	H8	0.963251
O9	H10	1.028181
O9	H12	1.032556
O13	H14	0.993381
O15	H16	0.975343
O15	H28	0.962832
O17	H18	0.963082
O19	H20	0.979982
O19	H21	0.988958
O22	H23	0.989170
O22	H24	0.962663
O25	H27	0.983394
O25	H26	0.974874

Solvation input


CPCM Dielectric	-0.14139948Eh
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	-687.04230373	Eh
Nuclear Repulsion	608.71266867	Eh
Electronic Energy	-1295.75497240	Eh
One Electron Energy	-2145.92792727	Eh
Two Electron Energy	850.17295487	Eh
Potential Energy	-1369.66789446	Eh
Kinetic Energy	682.62559073	Eh
Virial Ratio	2.00647018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05425	0.02091	-1.03334
y	-1.40423	0.30101	-1.10322
z	1.08073	0.63981	1.72055
μ [Debye]			5.82132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04230373	Eh
Dispersion correction	-0.01056169	Eh
Final Single Point Energy	-686.97492713	Eh
CPCM Dielectric	-0.14139948	Eh
Nuclear Repulsion	608.71266867	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.733502	-0.164890	-3.288221
H	1.938747	-0.980451	-3.755039
H	0.775172	-0.222013	-3.091114
H	1.730769	0.483828	-0.009083
H	3.526409	0.031573	-0.775752
H	0.760686	-0.572937	4.554740
O	-2.621578	1.321430	1.124870
H	-2.838764	1.954690	1.817029
O	1.077706	1.062948	0.551676
H	0.489200	0.432156	1.110758
H	-3.464585	0.936943	0.861977
H	0.404177	1.513381	-0.088632
O	2.647960	-0.362940	-0.800120
H	2.355459	-0.304310	-1.747738
O	-0.468885	-2.117501	-0.476694
H	-0.537456	-1.615848	0.356812
O	-0.173916	-0.740304	4.394694
H	-0.293055	-1.666460	4.628750
O	-0.574409	-0.428131	1.762414
H	-1.377982	0.122531	1.658205
H	-0.437518	-0.562251	2.732472
O	-0.842979	-0.273830	-2.404569
H	-0.769829	-0.977061	-1.712593
H	-1.589891	-0.517739	-2.960608
O	-0.762279	2.006619	-0.923081
H	-1.494550	1.916278	-0.285966
H	-0.877894	1.244529	-1.534076
H	0.474248	-2.282437	-0.576762

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	0.980056
O1	H2	0.961865
H4	O9	1.037459
H5	O13	0.963279
H6	O17	0.962864
O7	H11	0.963122
O7	H8	0.962950
O9	H10	1.028013
O9	H12	1.032727
O13	H14	0.993466
O15	H16	0.975238
O15	H28	0.962662
O17	H18	0.962674
O19	H20	0.979703
O19	H21	0.988807
O22	H23	0.989301
O22	H24	0.962574
O25	H27	0.983597
O25	H26	0.974832

Solvation input


CPCM Dielectric	-0.14147062Eh
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	-687.04237884	Eh
Nuclear Repulsion	608.89584675	Eh
Electronic Energy	-1295.93822558	Eh
One Electron Energy	-2146.28534713	Eh
Two Electron Energy	850.34712154	Eh
Potential Energy	-1369.67255587	Eh
Kinetic Energy	682.63017704	Eh
Virial Ratio	2.00646353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04112	0.02046	-1.02066
y	-1.41132	0.29900	-1.11233
z	1.08200	0.64087	1.72287
μ [Debye]			5.82249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04237884	Eh
Dispersion correction	-0.01056791	Eh
Final Single Point Energy	-686.97494583	Eh
CPCM Dielectric	-0.14147062	Eh
Nuclear Repulsion	608.89584675	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF111_orca
O	1.733502	-0.164890	-3.288221
H	1.938747	-0.980451	-3.755039
H	0.775172	-0.222013	-3.091114
H	1.730769	0.483828	-0.009083
H	3.526409	0.031573	-0.775752
H	0.760686	-0.572937	4.554740
O	-2.621578	1.321430	1.124870
H	-2.838764	1.954690	1.817029
O	1.077706	1.062948	0.551676
H	0.489200	0.432156	1.110758
H	-3.464585	0.936943	0.861977
H	0.404177	1.513381	-0.088632
O	2.647960	-0.362940	-0.800120
H	2.355459	-0.304310	-1.747738
O	-0.468885	-2.117501	-0.476694
H	-0.537456	-1.615848	0.356812
O	-0.173916	-0.740304	4.394694
H	-0.293055	-1.666460	4.628750
O	-0.574409	-0.428131	1.762414
H	-1.377982	0.122531	1.658205
H	-0.437518	-0.562251	2.732472
O	-0.842979	-0.273830	-2.404569
H	-0.769829	-0.977061	-1.712593
H	-1.589891	-0.517739	-2.960608
O	-0.762279	2.006619	-0.923081
H	-1.494550	1.916278	-0.285966
H	-0.877894	1.244529	-1.534076
H	0.474248	-2.282437	-0.576762

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	0.980056
O1	H2	0.961865
H4	O9	1.037459
H5	O13	0.963279
H6	O17	0.962864
O7	H11	0.963122
O7	H8	0.962950
O9	H10	1.028013
O9	H12	1.032727
O13	H14	0.993466
O15	H16	0.975238
O15	H28	0.962662
O17	H18	0.962674
O19	H20	0.979703
O19	H21	0.988807
O22	H23	0.989301
O22	H24	0.962574
O25	H27	0.983597
O25	H26	0.974832

Solvation input


CPCM Dielectric	-0.14147116Eh
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	-687.04236846	Eh
Nuclear Repulsion	608.89584675	Eh
Electronic Energy	-1295.93821521	Eh
One Electron Energy	-2146.28495428	Eh
Two Electron Energy	850.34673907	Eh
Potential Energy	-1369.67187870	Eh
Kinetic Energy	682.62951024	Eh
Virial Ratio	2.00646450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04112	0.02032	-1.02080
y	-1.41132	0.29889	-1.11243
z	1.08200	0.64095	1.72295
μ [Debye]			5.82292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04236846	Eh
Dispersion correction	-0.01056791	Eh
Final Single Point Energy	-686.97493545	Eh
CPCM Dielectric	-0.14147116	Eh
Nuclear Repulsion	608.89584675	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF111_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497325
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