/9H2O/9Agua-solo/basicity/gas CONF68

Title:	/9H2O/9Agua-solo/basicity/gas CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497641
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 )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF68_orca
O	-1.577325	0.036905	1.506334
H	-2.136903	0.308745	0.727789
H	-2.172507	-0.355017	2.151460
H	1.232374	1.989408	1.157188
H	-0.053714	-2.546974	0.096050
H	0.136658	-4.840164	0.733148
O	-2.845838	0.600977	-0.707592
H	-3.187409	1.471666	-0.924449
O	1.912326	1.893982	0.394517
H	2.270828	0.928552	0.388529
H	-2.213682	0.360527	-1.405898
H	1.445655	2.065933	-0.503543
O	0.132201	-1.583904	0.040418
H	-0.460192	-1.139442	0.682227
O	0.203264	1.944590	2.239416
H	-0.528884	1.313109	2.073555
O	-0.428269	-4.215422	0.274763
H	-0.978556	-4.732124	-0.317420
O	2.586449	-0.519589	0.279232
H	3.182045	-0.911988	0.921105
H	1.759205	-1.051414	0.249562
O	-0.574220	-0.205552	-2.161402
H	-0.568594	-0.707463	-2.980526
H	-0.271615	-0.812967	-1.443272
O	0.672425	2.178296	-1.779316
H	1.127718	2.555808	-2.535862
H	0.264298	1.330350	-2.058544
H	-0.160802	2.753017	2.604820

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	0.996573
O1	H3	0.961266
H4	O9	1.026210
H5	O13	0.982427
H6	O17	0.958938
O7	H11	0.972146
O7	H8	0.960103
O9	H12	1.026577
O9	H10	1.029861
O13	H14	0.979997
O15	H28	0.958967
O15	H16	0.980979
O17	H18	0.959415
O19	H21	0.983896
O19	H20	0.959538
O22	H23	0.960682
O22	H24	0.988045
O25	H27	0.981605
O25	H26	0.960296

Total SCF energy

	Value	Units
Total Energy	-686.93495225	Eh
Nuclear Repulsion	607.52252297	Eh
Electronic Energy	-1294.45747523	Eh
One Electron Energy	-2144.69104235	Eh
Two Electron Energy	850.23356712	Eh
Potential Energy	-1369.66835910	Eh
Kinetic Energy	682.73340684	Eh
Virial Ratio	2.00615401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22850	0.67447	-0.55403
y	-1.89886	0.58257	-1.31629
z	-0.46855	0.16614	-0.30240
μ [Debye]			3.71051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93495225	Eh
Dispersion correction	-0.0099958	Eh
Final Single Point Energy	-686.86843198	Eh
Nuclear Repulsion	607.52252297	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF68_orca
O	-1.578289	0.037114	1.505793
H	-2.138160	0.312033	0.728528
H	-2.172958	-0.354044	2.151837
H	1.232840	1.987906	1.158667
H	-0.052488	-2.547688	0.096154
H	0.134778	-4.842278	0.731614
O	-2.847911	0.599985	-0.706531
H	-3.194115	1.468040	-0.923988
O	1.911700	1.893734	0.394713
H	2.271568	0.928759	0.388053
H	-2.213757	0.364355	-1.404392
H	1.444889	2.066275	-0.502728
O	0.133815	-1.584797	0.039730
H	-0.456797	-1.139657	0.682211
O	0.203846	1.943730	2.239926
H	-0.528164	1.312018	2.074262
O	-0.428811	-4.215386	0.273427
H	-0.982114	-4.731001	-0.316851
O	2.589490	-0.519066	0.280368
H	3.184013	-0.909812	0.924394
H	1.762321	-1.050753	0.251721
O	-0.574941	-0.206694	-2.162683
H	-0.570398	-0.707522	-2.982346
H	-0.266345	-0.812482	-1.446227
O	0.672735	2.179156	-1.780336
H	1.130596	2.551663	-2.537657
H	0.261036	1.332773	-2.057339
H	-0.161453	2.753484	2.601980

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	0.996583
O1	H3	0.961254
H4	O9	1.026326
H5	O13	0.982370
H6	O17	0.959459
O7	H11	0.971948
O7	H8	0.959513
O9	H12	1.026198
O9	H10	1.029916
O13	H14	0.979670
O15	H28	0.959285
O15	H16	0.980991
O17	H18	0.959391
O19	H21	0.983728
O19	H20	0.959640
O22	H23	0.960571
O22	H24	0.987684
O25	H27	0.981117
O25	H26	0.960174

Total SCF energy

	Value	Units
Total Energy	-686.93491248	Eh
Nuclear Repulsion	607.36706388	Eh
Electronic Energy	-1294.30197636	Eh
One Electron Energy	-2144.37941616	Eh
Two Electron Energy	850.07743980	Eh
Potential Energy	-1369.66903708	Eh
Kinetic Energy	682.73412461	Eh
Virial Ratio	2.00615289

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23011	0.67480	-0.55531
y	-1.89241	0.58214	-1.31027
z	-0.46349	0.16541	-0.29808
μ [Debye]			3.69569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93491248	Eh
Dispersion correction	-0.00999045	Eh
Final Single Point Energy	-686.86845054	Eh
Nuclear Repulsion	607.36706388	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF68_orca
O	-1.580435	0.040529	1.506797
H	-2.142978	0.312891	0.730553
H	-2.170853	-0.352442	2.155531
H	1.230610	1.985365	1.160443
H	-0.046625	-2.548661	0.095017
H	0.128839	-4.848296	0.725976
O	-2.852586	0.598730	-0.702952
H	-3.210693	1.459602	-0.926105
O	1.909732	1.893524	0.395803
H	2.273500	0.929888	0.389827
H	-2.218060	0.367676	-1.401496
H	1.445727	2.066424	-0.501742
O	0.141571	-1.586099	0.039828
H	-0.451491	-1.140680	0.678485
O	0.205864	1.941738	2.242162
H	-0.527033	1.311227	2.075477
O	-0.430742	-4.214715	0.270180
H	-0.993215	-4.725917	-0.315398
O	2.599732	-0.516438	0.285583
H	3.190724	-0.903107	0.935668
H	1.774825	-1.050655	0.254664
O	-0.574041	-0.207393	-2.166413
H	-0.576698	-0.705328	-2.987634
H	-0.268984	-0.815990	-1.452188
O	0.674049	2.181941	-1.783263
H	1.138625	2.543656	-2.541622
H	0.259140	1.337158	-2.056097
H	-0.161595	2.755203	2.595243

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	0.996589
O1	H3	0.961184
H4	O9	1.026799
H5	O13	0.982339
H6	O17	0.960368
O7	H11	0.971583
O7	H8	0.958717
O9	H12	1.025077
O9	H10	1.030028
O13	H14	0.978776
O15	H28	0.959905
O15	H16	0.981054
O17	H18	0.959482
O19	H21	0.983268
O19	H20	0.959893
O22	H24	0.986695
O22	H23	0.960391
O25	H27	0.979922
O25	H26	0.960092

Total SCF energy

	Value	Units
Total Energy	-686.93475560	Eh
Nuclear Repulsion	606.87762144	Eh
Electronic Energy	-1293.81237704	Eh
One Electron Energy	-2143.40576815	Eh
Two Electron Energy	849.59339111	Eh
Potential Energy	-1369.67134094	Eh
Kinetic Energy	682.73658534	Eh
Virial Ratio	2.00614903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25975	0.67968	-0.58007
y	-1.90282	0.58683	-1.31600
z	-0.47201	0.16857	-0.30344
μ [Debye]			3.73601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9347556	Eh
Dispersion correction	-0.00997149	Eh
Final Single Point Energy	-686.86847035	Eh
Nuclear Repulsion	606.87762144	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF68_orca
O	-1.580111	0.041746	1.508001
H	-2.143316	0.313230	0.732056
H	-2.169554	-0.351749	2.157229
H	1.228968	1.984521	1.161099
H	-0.043641	-2.548890	0.094494
H	0.125714	-4.850572	0.721804
O	-2.855340	0.596998	-0.701122
H	-3.220242	1.454939	-0.926776
O	1.908973	1.893450	0.396512
H	2.274687	0.930568	0.390827
H	-2.222680	0.366179	-1.401266
H	1.446037	2.066505	-0.501125
O	0.144618	-1.586394	0.039264
H	-0.447944	-1.141656	0.678490
O	0.206458	1.940944	2.243172
H	-0.527228	1.311561	2.074671
O	-0.433245	-4.214485	0.269474
H	-0.999555	-4.722891	-0.314923
O	2.604309	-0.515097	0.288518
H	3.193135	-0.899855	0.941684
H	1.780598	-1.050829	0.254867
O	-0.577005	-0.206831	-2.167167
H	-0.579630	-0.703673	-2.989048
H	-0.265341	-0.814105	-1.454915
O	0.675246	2.182227	-1.785086
H	1.142772	2.541452	-2.542893
H	0.261516	1.336802	-2.057910
H	-0.161311	2.755724	2.592417

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	0.996491
O1	H3	0.961134
H4	O9	1.027275
H5	O13	0.982288
H6	O17	0.960023
O7	H11	0.971462
O7	H8	0.959237
O9	H12	1.024700
O9	H10	1.030010
O13	H14	0.978535
O15	H28	0.959736
O15	H16	0.981229
O17	H18	0.959533
O19	H21	0.983179
O19	H20	0.959886
O22	H24	0.986519
O22	H23	0.960389
O25	H27	0.979974
O25	H26	0.960153

Total SCF energy

	Value	Units
Total Energy	-686.93470586	Eh
Nuclear Repulsion	606.66108990	Eh
Electronic Energy	-1293.59579576	Eh
One Electron Energy	-2142.97674464	Eh
Two Electron Energy	849.38094888	Eh
Potential Energy	-1369.66997450	Eh
Kinetic Energy	682.73526865	Eh
Virial Ratio	2.00615090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26172	0.67970	-0.58202
y	-1.90474	0.58768	-1.31706
z	-0.48188	0.17120	-0.31067
μ [Debye]			3.74422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93470586	Eh
Dispersion correction	-0.00996318	Eh
Final Single Point Energy	-686.86847937	Eh
Nuclear Repulsion	606.6610899	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF68_orca
O	-1.577759	0.043012	1.509369
H	-2.141810	0.313526	0.734084
H	-2.166767	-0.350157	2.159130
H	1.227175	1.983695	1.162564
H	-0.039405	-2.548094	0.092263
H	0.120153	-4.852837	0.714513
O	-2.861193	0.590432	-0.699525
H	-3.235649	1.445131	-0.925565
O	1.909047	1.893015	0.398240
H	2.277303	0.931292	0.393238
H	-2.228419	0.362486	-1.400539
H	1.447338	2.065923	-0.499554
O	0.150369	-1.586027	0.037166
H	-0.440272	-1.142360	0.678752
O	0.206150	1.940812	2.242917
H	-0.527320	1.310592	2.073858
O	-0.438954	-4.213450	0.268961
H	-1.010680	-4.716793	-0.314487
O	2.611385	-0.513526	0.293035
H	3.198222	-0.894507	0.949988
H	1.788426	-1.050072	0.259339
O	-0.580517	-0.204713	-2.168867
H	-0.582524	-0.701852	-2.990640
H	-0.267322	-0.811838	-1.457385
O	0.680085	2.181644	-1.788045
H	1.150335	2.539574	-2.544880
H	0.261828	1.338422	-2.063350
H	-0.162360	2.756471	2.587805

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	0.996192
O1	H3	0.961094
H4	O9	1.028282
H5	O13	0.982152
H6	O17	0.959131
O7	H11	0.971485
O7	H8	0.960115
O9	H12	1.024259
O9	H10	1.029829
O13	H14	0.978432
O15	H28	0.959191
O15	H16	0.981701
O17	H18	0.959498
O19	H21	0.982995
O19	H20	0.959746
O22	H24	0.986356
O22	H23	0.960449
O25	H27	0.980691
O25	H26	0.960233

Total SCF energy

	Value	Units
Total Energy	-686.93464522	Eh
Nuclear Repulsion	606.36109602	Eh
Electronic Energy	-1293.29574124	Eh
One Electron Energy	-2142.37941066	Eh
Two Electron Energy	849.08366942	Eh
Potential Energy	-1369.66673429	Eh
Kinetic Energy	682.73208907	Eh
Virial Ratio	2.00615550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27386	0.68131	-0.59255
y	-1.90125	0.58690	-1.31435
z	-0.48618	0.17479	-0.31139
μ [Debye]			3.74913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93464522	Eh
Dispersion correction	-0.00995172	Eh
Final Single Point Energy	-686.86848588	Eh
Nuclear Repulsion	606.36109602	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF68_orca
O	-1.575397	0.044561	1.510316
H	-2.142249	0.309212	0.735367
H	-2.162008	-0.349765	2.161673
H	1.225626	1.983875	1.162737
H	-0.037056	-2.546143	0.089455
H	0.115865	-4.854178	0.707547
O	-2.865880	0.583029	-0.698513
H	-3.246588	1.435021	-0.922761
O	1.909554	1.893093	0.399473
H	2.279617	0.932197	0.395933
H	-2.232394	0.359434	-1.400286
H	1.449805	2.064373	-0.499329
O	0.155165	-1.584541	0.036163
H	-0.436423	-1.141872	0.677320
O	0.205131	1.941867	2.240982
H	-0.527694	1.310395	2.072212
O	-0.444280	-4.211003	0.268492
H	-1.021712	-4.709488	-0.313509
O	2.617123	-0.512272	0.297643
H	3.200886	-0.891869	0.958138
H	1.795689	-1.050679	0.258047
O	-0.583519	-0.202705	-2.169279
H	-0.584587	-0.701122	-2.990363
H	-0.265865	-0.808138	-1.458303
O	0.683743	2.180893	-1.789419
H	1.155423	2.538184	-2.545673
H	0.262743	1.339207	-2.065432
H	-0.163882	2.758227	2.583793

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	0.995945
O1	H3	0.961182
H4	O9	1.028869
H5	O13	0.982073
H6	O17	0.959274
O7	H11	0.971486
O7	H8	0.959748
O9	H12	1.023988
O9	H10	1.029699
O13	H14	0.978271
O15	H28	0.959236
O15	H16	0.981974
O17	H18	0.959500
O19	H21	0.982957
O19	H20	0.959753
O22	H24	0.986377
O22	H23	0.960520
O25	H27	0.980744
O25	H26	0.960239

Total SCF energy

	Value	Units
Total Energy	-686.93462260	Eh
Nuclear Repulsion	606.23005024	Eh
Electronic Energy	-1293.16467284	Eh
One Electron Energy	-2142.11809543	Eh
Two Electron Energy	848.95342259	Eh
Potential Energy	-1369.66655033	Eh
Kinetic Energy	682.73192773	Eh
Virial Ratio	2.00615570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28167	0.68160	-0.60007
y	-1.90570	0.58822	-1.31748
z	-0.49285	0.17769	-0.31516
μ [Debye]			3.76594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9346226	Eh
Dispersion correction	-0.00994646	Eh
Final Single Point Energy	-686.86848791	Eh
Nuclear Repulsion	606.23005024	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF68_orca
O	-1.573048	0.043183	1.510339
H	-2.141620	0.306288	0.736209
H	-2.158423	-0.351175	2.162876
H	1.226332	1.984098	1.163103
H	-0.035324	-2.544007	0.087801
H	0.112082	-4.852786	0.702790
O	-2.868216	0.575019	-0.697373
H	-3.251811	1.425385	-0.920087
O	1.910922	1.893424	0.400237
H	2.281542	0.932841	0.397009
H	-2.234683	0.354541	-1.400091
H	1.451739	2.063811	-0.499032
O	0.157602	-1.582603	0.034117
H	-0.432812	-1.140049	0.676350
O	0.203697	1.943126	2.238101
H	-0.529201	1.312106	2.067540
O	-0.449259	-4.207161	0.267849
H	-1.029976	-4.702958	-0.313016
O	2.619745	-0.512251	0.299860
H	3.202814	-0.891464	0.961202
H	1.798027	-1.049920	0.260425
O	-0.584113	-0.200603	-2.169036
H	-0.585939	-0.699961	-2.989620
H	-0.267358	-0.806423	-1.458044
O	0.686266	2.180215	-1.788903
H	1.157418	2.538371	-2.544969
H	0.265350	1.338923	-2.064487
H	-0.164938	2.759817	2.581309

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	0.995879
O1	H3	0.961242
H4	O9	1.029004
H5	O13	0.982039
H6	O17	0.959744
O7	H11	0.971487
O7	H8	0.959098
O9	H12	1.023995
O9	H10	1.029606
O13	H14	0.978216
O15	H28	0.959514
O15	H16	0.982047
O17	H18	0.959401
O19	H21	0.982784
O19	H20	0.959763
O22	H24	0.986337
O22	H23	0.960583
O25	H27	0.980249
O25	H26	0.960154

Total SCF energy

	Value	Units
Total Energy	-686.93464901	Eh
Nuclear Repulsion	606.31573888	Eh
Electronic Energy	-1293.25038789	Eh
One Electron Energy	-2142.28662940	Eh
Two Electron Energy	849.03624151	Eh
Potential Energy	-1369.66915758	Eh
Kinetic Energy	682.73450858	Eh
Virial Ratio	2.00615194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28672	0.68092	-0.60580
y	-1.90423	0.58851	-1.31571
z	-0.49112	0.17804	-0.31308
μ [Debye]			3.76677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93464901	Eh
Dispersion correction	-0.00994892	Eh
Final Single Point Energy	-686.86848854	Eh
Nuclear Repulsion	606.31573888	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF68_orca
O	-1.573048	0.043183	1.510339
H	-2.141620	0.306288	0.736209
H	-2.158423	-0.351175	2.162876
H	1.226332	1.984098	1.163103
H	-0.035324	-2.544007	0.087801
H	0.112082	-4.852786	0.702790
O	-2.868216	0.575019	-0.697373
H	-3.251811	1.425385	-0.920087
O	1.910922	1.893424	0.400237
H	2.281542	0.932841	0.397009
H	-2.234683	0.354541	-1.400091
H	1.451739	2.063811	-0.499032
O	0.157602	-1.582603	0.034117
H	-0.432812	-1.140049	0.676350
O	0.203697	1.943126	2.238101
H	-0.529201	1.312106	2.067540
O	-0.449259	-4.207161	0.267849
H	-1.029976	-4.702958	-0.313016
O	2.619745	-0.512251	0.299860
H	3.202814	-0.891464	0.961202
H	1.798027	-1.049920	0.260425
O	-0.584113	-0.200603	-2.169036
H	-0.585939	-0.699961	-2.989620
H	-0.267358	-0.806423	-1.458044
O	0.686266	2.180215	-1.788903
H	1.157418	2.538371	-2.544969
H	0.265350	1.338923	-2.064487
H	-0.164938	2.759817	2.581309

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	0.995879
O1	H3	0.961242
H4	O9	1.029004
H5	O13	0.982039
H6	O17	0.959744
O7	H11	0.971487
O7	H8	0.959098
O9	H12	1.023995
O9	H10	1.029606
O13	H14	0.978216
O15	H28	0.959514
O15	H16	0.982047
O17	H18	0.959401
O19	H21	0.982784
O19	H20	0.959763
O22	H24	0.986337
O22	H23	0.960583
O25	H27	0.980249
O25	H26	0.960154

Total SCF energy

	Value	Units
Total Energy	-686.93465021	Eh
Nuclear Repulsion	606.31573888	Eh
Electronic Energy	-1293.25038909	Eh
One Electron Energy	-2142.28669582	Eh
Two Electron Energy	849.03630673	Eh
Potential Energy	-1369.66924129	Eh
Kinetic Energy	682.73459108	Eh
Virial Ratio	2.00615182

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28672	0.68097	-0.60575
y	-1.90423	0.58852	-1.31571
z	-0.49112	0.17803	-0.31309
μ [Debye]			3.76671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93465021	Eh
Dispersion correction	-0.00994892	Eh
Final Single Point Energy	-686.86848975	Eh
Nuclear Repulsion	606.31573888	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges