/9H2O/9Agua-solo/basicity/gas CONF85

Title:	/9H2O/9Agua-solo/basicity/gas CONF85_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497659
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 CONF85_orca
O	-2.315259	1.642998	-3.331756
H	-2.017483	1.793876	-4.231926
H	-2.856788	2.398019	-3.092238
H	1.239092	1.234731	0.313753
H	-1.428206	-1.053693	-0.641947
H	2.433672	-2.332645	2.100822
O	-0.703416	-1.480355	2.368606
H	-1.100097	-1.675782	1.474354
O	0.334571	1.696871	0.275141
H	-0.173727	1.551694	1.165543
H	-1.141801	-2.050903	3.005788
H	-0.191835	1.242978	-0.495844
O	-1.611313	-1.813803	-0.057472
H	-2.498732	-2.115822	-0.260597
O	2.485304	0.305968	0.243876
H	2.380662	-0.420507	0.927583
O	2.024770	-1.465208	2.064661
H	1.069295	-1.580993	2.238786
O	-0.941276	1.198055	2.362887
H	-0.918167	0.229300	2.532888
H	-0.766222	1.656060	3.188285
O	1.559184	-0.431639	-2.452919
H	1.745995	-1.302918	-2.805325
H	2.131665	-0.312404	-1.681581
O	-0.776601	0.381465	-1.546706
H	-1.342033	0.849451	-2.207409
H	0.018572	0.023283	-2.021158
H	3.322858	0.745303	0.418616

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	0.960073
O1	H3	0.959520
H4	O9	1.016476
H5	O13	0.976169
H6	O17	0.959664
O7	H8	0.997614
O7	H11	0.961097
O9	H12	1.038046
O9	H10	1.035499
O13	H14	0.959160
O15	H28	0.961793
O15	H16	1.003081
O17	H18	0.978089
O19	H21	0.960049
O19	H20	0.983830
O22	H24	0.967943
O22	H23	0.958236
O25	H26	0.987549
O25	H27	0.992824

Total SCF energy

	Value	Units
Total Energy	-686.93280960	Eh
Nuclear Repulsion	605.46083137	Eh
Electronic Energy	-1292.39364097	Eh
One Electron Energy	-2140.64339663	Eh
Two Electron Energy	848.24975566	Eh
Potential Energy	-1369.65925442	Eh
Kinetic Energy	682.72644482	Eh
Virial Ratio	2.00616113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17490	-0.05560	-0.23050
y	-0.98728	0.68184	-0.30544
z	0.06944	-0.07066	-0.00122
μ [Debye]			0.97263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9328096	Eh
Dispersion correction	-0.00997062	Eh
Final Single Point Energy	-686.86656454	Eh
Nuclear Repulsion	605.46083137	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF85_orca
O	-2.315240	1.641280	-3.330731
H	-2.020845	1.790698	-4.231995
H	-2.857681	2.396597	-3.093510
H	1.238231	1.232838	0.318070
H	-1.429925	-1.052357	-0.641024
H	2.430738	-2.335371	2.096707
O	-0.705088	-1.479954	2.367337
H	-1.101431	-1.675809	1.472940
O	0.334259	1.695143	0.276559
H	-0.176643	1.552143	1.165925
H	-1.142733	-2.050314	3.005140
H	-0.189835	1.242217	-0.496237
O	-1.610896	-1.814085	-0.058125
H	-2.498700	-2.115735	-0.259787
O	2.486258	0.305086	0.244134
H	2.382430	-0.419798	0.929308
O	2.025318	-1.466902	2.063654
H	1.070680	-1.579671	2.242587
O	-0.941391	1.199491	2.364819
H	-0.918279	0.230992	2.535252
H	-0.764878	1.658248	3.189544
O	1.559394	-0.431905	-2.454087
H	1.748076	-1.303589	-2.807353
H	2.132495	-0.310111	-1.684175
O	-0.774481	0.381048	-1.548267
H	-1.341759	0.850388	-2.206608
H	0.021610	0.026984	-2.024389
H	3.323000	0.745831	0.419034

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	0.959829
O1	H3	0.959698
H4	O9	1.016176
H5	O13	0.976090
H6	O17	0.959008
O7	H8	0.997694
O7	H11	0.961060
O9	H12	1.037801
O9	H10	1.035588
O13	H14	0.959091
O15	H28	0.961761
O15	H16	1.002846
O17	H18	0.977787
O19	H21	0.960097
O19	H20	0.983652
O22	H24	0.967493
O22	H23	0.959287
O25	H26	0.987673
O25	H27	0.992882

Total SCF energy

	Value	Units
Total Energy	-686.93279824	Eh
Nuclear Repulsion	605.41225423	Eh
Electronic Energy	-1292.34505247	Eh
One Electron Energy	-2140.55232250	Eh
Two Electron Energy	848.20727004	Eh
Potential Energy	-1369.66070141	Eh
Kinetic Energy	682.72790318	Eh
Virial Ratio	2.00615896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18048	-0.05466	-0.23513
y	-0.97402	0.67940	-0.29463
z	0.07209	-0.07283	-0.00074
μ [Debye]			0.95814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93279824	Eh
Dispersion correction	-0.00996712	Eh
Final Single Point Energy	-686.86658371	Eh
Nuclear Repulsion	605.41225423	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF85_orca
O	-2.316228	1.638085	-3.328717
H	-2.029308	1.783546	-4.232886
H	-2.859863	2.394160	-3.095606
H	1.238398	1.233336	0.320206
H	-1.427677	-1.055101	-0.643989
H	2.427150	-2.339535	2.088736
O	-0.708747	-1.477294	2.367368
H	-1.102808	-1.673551	1.471665
O	0.333478	1.692590	0.280097
H	-0.175740	1.549994	1.170671
H	-1.145566	-2.048417	3.004879
H	-0.189186	1.240562	-0.493565
O	-1.611370	-1.813020	-0.057122
H	-2.499499	-2.113604	-0.258630
O	2.488618	0.305117	0.246407
H	2.383138	-0.422253	0.928238
O	2.026659	-1.469175	2.064287
H	1.072108	-1.580479	2.241281
O	-0.942255	1.203828	2.368950
H	-0.922814	0.235549	2.539494
H	-0.763318	1.662937	3.193022
O	1.560932	-0.429182	-2.457742
H	1.751136	-1.300643	-2.813870
H	2.133565	-0.307056	-1.688288
O	-0.770456	0.381871	-1.550673
H	-1.338071	0.850648	-2.209246
H	0.025616	0.025330	-2.025750
H	3.324792	0.745136	0.425525

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	0.959689
O1	H3	0.959963
H4	O9	1.015580
H5	O13	0.976011
H6	O17	0.958393
O7	H8	0.998040
O7	H11	0.960944
O9	H12	1.037333
O9	H10	1.035741
O13	H14	0.959025
O15	H28	0.961710
O15	H16	1.002540
O17	H18	0.977181
O19	H21	0.960153
O19	H20	0.983376
O22	H24	0.966893
O22	H23	0.960442
O25	H26	0.987754
O25	H27	0.993252

Total SCF energy

	Value	Units
Total Energy	-686.93272157	Eh
Nuclear Repulsion	605.22421666	Eh
Electronic Energy	-1292.15693823	Eh
One Electron Energy	-2140.18036027	Eh
Two Electron Energy	848.02342205	Eh
Potential Energy	-1369.66193303	Eh
Kinetic Energy	682.72921146	Eh
Virial Ratio	2.00615692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18691	-0.05424	-0.24115
y	-0.98334	0.68146	-0.30187
z	0.05264	-0.07153	-0.01889
μ [Debye]			0.98324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93272157	Eh
Dispersion correction	-0.00995957	Eh
Final Single Point Energy	-686.86659213	Eh
Nuclear Repulsion	605.22421666	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF85_orca
O	-2.318085	1.635852	-3.328677
H	-2.032042	1.780186	-4.233475
H	-2.860409	2.392801	-3.095484
H	1.237834	1.232497	0.322080
H	-1.426772	-1.054821	-0.643891
H	2.425404	-2.342749	2.085672
O	-0.709761	-1.476293	2.367693
H	-1.105094	-1.670605	1.472081
O	0.333110	1.691729	0.281189
H	-0.177107	1.550292	1.171577
H	-1.146950	-2.047542	3.004811
H	-0.188844	1.239998	-0.493099
O	-1.610795	-1.812968	-0.057464
H	-2.499329	-2.112699	-0.258739
O	2.489227	0.304929	0.247022
H	2.384071	-0.422278	0.928988
O	2.026603	-1.471142	2.063763
H	1.071900	-1.581068	2.240816
O	-0.942400	1.205153	2.370443
H	-0.922697	0.236873	2.540961
H	-0.762593	1.664418	3.194219
O	1.562441	-0.427970	-2.459069
H	1.752423	-1.298426	-2.816166
H	2.136041	-0.306608	-1.689991
O	-0.769111	0.381691	-1.551100
H	-1.337222	0.850457	-2.209229
H	0.027524	0.026537	-2.026398
H	3.325313	0.745130	0.426217

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	0.959850
O1	H3	0.959930
H4	O9	1.015427
H5	O13	0.975986
H6	O17	0.958760
O7	H8	0.998081
O7	H11	0.960926
O9	H12	1.037313
O9	H10	1.035913
O13	H14	0.959084
O15	H28	0.961732
O15	H16	1.002480
O17	H18	0.977184
O19	H21	0.960136
O19	H20	0.983377
O22	H24	0.967071
O22	H23	0.959846
O25	H26	0.987738
O25	H27	0.993313

Total SCF energy

	Value	Units
Total Energy	-686.93269563	Eh
Nuclear Repulsion	605.14827116	Eh
Electronic Energy	-1292.08096680	Eh
One Electron Energy	-2140.02886143	Eh
Two Electron Energy	847.94789463	Eh
Potential Energy	-1369.66093962	Eh
Kinetic Energy	682.72824398	Eh
Virial Ratio	2.00615831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18845	-0.05413	-0.24258
y	-0.97861	0.68074	-0.29787
z	0.05022	-0.07114	-0.02092
μ [Debye]			0.97786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93269563	Eh
Dispersion correction	-0.00995714	Eh
Final Single Point Energy	-686.86658884	Eh
Nuclear Repulsion	605.14827116	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF85_orca
O	-2.322923	1.629439	-3.328797
H	-2.039200	1.770994	-4.235146
H	-2.864587	2.386446	-3.094846
H	1.237683	1.231344	0.325250
H	-1.424909	-1.052970	-0.644298
H	2.420211	-2.351616	2.079884
O	-0.713529	-1.471044	2.369261
H	-1.104119	-1.668998	1.472406
O	0.332966	1.690006	0.283989
H	-0.178419	1.550642	1.174633
H	-1.150924	-2.043711	3.005025
H	-0.188042	1.238687	-0.491396
O	-1.610833	-1.810499	-0.057727
H	-2.499817	-2.108981	-0.259414
O	2.490849	0.304528	0.248172
H	2.384967	-0.424004	0.928438
O	2.024441	-1.477667	2.060211
H	1.069656	-1.583698	2.240424
O	-0.942526	1.209191	2.373744
H	-0.923744	0.240784	2.544352
H	-0.761146	1.668427	3.197138
O	1.567629	-0.423344	-2.463179
H	1.757204	-1.291456	-2.822001
H	2.143084	-0.304130	-1.694490
O	-0.765426	0.381290	-1.551066
H	-1.335076	0.849510	-2.208019
H	0.032360	0.030106	-2.027430
H	3.326848	0.744099	0.429668

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	0.960211
O1	H3	0.959788
H4	O9	1.015178
H5	O13	0.975953
H6	O17	0.959587
O7	H8	0.998046
O7	H11	0.960967
O9	H12	1.037478
O9	H10	1.036428
O13	H14	0.959198
O15	H28	0.961799
O15	H16	1.002363
O17	H18	0.977412
O19	H21	0.960091
O19	H20	0.983500
O22	H24	0.967597
O22	H23	0.958285
O25	H26	0.987582
O25	H27	0.993335

Total SCF energy

	Value	Units
Total Energy	-686.93266288	Eh
Nuclear Repulsion	604.99778890	Eh
Electronic Energy	-1291.93045178	Eh
One Electron Energy	-2139.73217781	Eh
Two Electron Energy	847.80172603	Eh
Potential Energy	-1369.65867251	Eh
Kinetic Energy	682.72600963	Eh
Virial Ratio	2.00616155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18695	-0.05538	-0.24233
y	-0.98097	0.68091	-0.30006
z	0.04817	-0.07024	-0.02208
μ [Debye]			0.98197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93266288	Eh
Dispersion correction	-0.00995194	Eh
Final Single Point Energy	-686.86659801	Eh
Nuclear Repulsion	604.9977889	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF85_orca
O	-2.325664	1.625069	-3.328322
H	-2.045009	1.763823	-4.236049
H	-2.867184	2.382208	-3.094584
H	1.238142	1.231030	0.327094
H	-1.422472	-1.052932	-0.645331
H	2.416230	-2.357356	2.075132
O	-0.714879	-1.468590	2.370011
H	-1.108072	-1.663827	1.473829
O	0.333343	1.689209	0.285919
H	-0.178334	1.550622	1.176841
H	-1.153209	-2.040806	3.005569
H	-0.187126	1.238172	-0.490058
O	-1.610499	-1.809236	-0.057797
H	-2.499702	-2.106547	-0.260175
O	2.491995	0.304137	0.249240
H	2.385177	-0.426116	0.927254
O	2.023314	-1.482090	2.057866
H	1.068669	-1.585233	2.240320
O	-0.942460	1.211382	2.375528
H	-0.924725	0.242844	2.546131
H	-0.759955	1.670545	3.198734
O	1.570958	-0.419091	-2.465583
H	1.761227	-1.286146	-2.826865
H	2.146652	-0.301591	-1.696878
O	-0.762922	0.381343	-1.550879
H	-1.333639	0.848215	-2.207700
H	0.035051	0.031200	-2.027614
H	3.327771	0.743132	0.433174

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	0.960202
O1	H3	0.959759
H4	O9	1.015029
H5	O13	0.975985
H6	O17	0.959568
O7	H8	0.997928
O7	H11	0.960988
O9	H12	1.037527
O9	H10	1.036707
O13	H14	0.959183
O15	H28	0.961806
O15	H16	1.002189
O17	H18	0.977382
O19	H21	0.960108
O19	H20	0.983609
O22	H24	0.967542
O22	H23	0.958390
O25	H26	0.987472
O25	H27	0.993296

Total SCF energy

	Value	Units
Total Energy	-686.93264519	Eh
Nuclear Repulsion	604.92861306	Eh
Electronic Energy	-1291.86125825	Eh
One Electron Energy	-2139.59496953	Eh
Two Electron Energy	847.73371128	Eh
Potential Energy	-1369.65826265	Eh
Kinetic Energy	682.72561746	Eh
Virial Ratio	2.00616211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19349	-0.05482	-0.24830
y	-0.98158	0.68126	-0.30032
z	0.04465	-0.06939	-0.02475
μ [Debye]			0.99247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93264519	Eh
Dispersion correction	-0.00994946	Eh
Final Single Point Energy	-686.86660055	Eh
Nuclear Repulsion	604.92861306	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF85_orca
O	-2.332266	1.613817	-3.326590
H	-2.059626	1.745260	-4.237684
H	-2.872036	2.372596	-3.094084
H	1.239309	1.229455	0.332188
H	-1.417311	-1.051958	-0.646352
H	2.405359	-2.370728	2.062164
O	-0.719009	-1.462794	2.372487
H	-1.113019	-1.655724	1.476278
O	0.334901	1.687600	0.290007
H	-0.178293	1.551280	1.181040
H	-1.159536	-2.034373	3.007112
H	-0.184159	1.237300	-0.487251
O	-1.610440	-1.805904	-0.057283
H	-2.500372	-2.099651	-0.261325
O	2.494567	0.302212	0.252506
H	2.386098	-0.430664	0.926681
O	2.020419	-1.492089	2.053874
H	1.065679	-1.588794	2.237803
O	-0.942543	1.216545	2.378827
H	-0.925808	0.247913	2.549812
H	-0.756997	1.676003	3.201284
O	1.578488	-0.408350	-2.470446
H	1.771699	-1.272754	-2.839096
H	2.154351	-0.294729	-1.701772
O	-0.757097	0.381450	-1.550767
H	-1.330825	0.845230	-2.206921
H	0.041519	0.034657	-2.028679
H	3.329622	0.740554	0.441056

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	0.960053
O1	H3	0.959769
H4	O9	1.014707
H5	O13	0.976082
H6	O17	0.959299
O7	H8	0.997826
O7	H11	0.960997
O9	H12	1.037460
O9	H10	1.037252
O13	H14	0.959114
O15	H28	0.961775
O15	H16	1.001691
O17	H18	0.977093
O19	H21	0.960190
O19	H20	0.983750
O22	H24	0.967154
O22	H23	0.959389
O25	H26	0.987316
O25	H27	0.993203

Total SCF energy

	Value	Units
Total Energy	-686.93260413	Eh
Nuclear Repulsion	604.78680648	Eh
Electronic Energy	-1291.71941061	Eh
One Electron Energy	-2139.31144549	Eh
Two Electron Energy	847.59203488	Eh
Potential Energy	-1369.65793740	Eh
Kinetic Energy	682.72533327	Eh
Virial Ratio	2.00616246

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20335	-0.05390	-0.25725
y	-0.98249	0.68211	-0.30038
z	0.02763	-0.06646	-0.03883
μ [Debye]			1.01008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93260413	Eh
Dispersion correction	-0.00994484	Eh
Final Single Point Energy	-686.86660112	Eh
Nuclear Repulsion	604.78680648	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF85_orca
O	-2.332266	1.613817	-3.326590
H	-2.059626	1.745260	-4.237684
H	-2.872036	2.372596	-3.094084
H	1.239309	1.229455	0.332188
H	-1.417311	-1.051958	-0.646352
H	2.405359	-2.370728	2.062164
O	-0.719009	-1.462794	2.372487
H	-1.113019	-1.655724	1.476278
O	0.334901	1.687600	0.290007
H	-0.178293	1.551280	1.181040
H	-1.159536	-2.034373	3.007112
H	-0.184159	1.237300	-0.487251
O	-1.610440	-1.805904	-0.057283
H	-2.500372	-2.099651	-0.261325
O	2.494567	0.302212	0.252506
H	2.386098	-0.430664	0.926681
O	2.020419	-1.492089	2.053874
H	1.065679	-1.588794	2.237803
O	-0.942543	1.216545	2.378827
H	-0.925808	0.247913	2.549812
H	-0.756997	1.676003	3.201284
O	1.578488	-0.408350	-2.470446
H	1.771699	-1.272754	-2.839096
H	2.154351	-0.294729	-1.701772
O	-0.757097	0.381450	-1.550767
H	-1.330825	0.845230	-2.206921
H	0.041519	0.034657	-2.028679
H	3.329622	0.740554	0.441056

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	0.960053
O1	H3	0.959769
H4	O9	1.014707
H5	O13	0.976082
H6	O17	0.959299
O7	H8	0.997826
O7	H11	0.960997
O9	H12	1.037460
O9	H10	1.037252
O13	H14	0.959114
O15	H28	0.961775
O15	H16	1.001691
O17	H18	0.977093
O19	H21	0.960190
O19	H20	0.983750
O22	H24	0.967154
O22	H23	0.959389
O25	H26	0.987316
O25	H27	0.993203

Total SCF energy

	Value	Units
Total Energy	-686.93260574	Eh
Nuclear Repulsion	604.78680648	Eh
Electronic Energy	-1291.71941222	Eh
One Electron Energy	-2139.31139442	Eh
Two Electron Energy	847.59198220	Eh
Potential Energy	-1369.65804269	Eh
Kinetic Energy	682.72543695	Eh
Virial Ratio	2.00616231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20335	-0.05392	-0.25727
y	-0.98249	0.68208	-0.30041
z	0.02763	-0.06643	-0.03880
μ [Debye]			1.01016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93260574	Eh
Dispersion correction	-0.00994484	Eh
Final Single Point Energy	-686.86660273	Eh
Nuclear Repulsion	604.78680648	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