/9H2O/9Agua-solo/basicity/gas CONF203

Title:	/9H2O/9Agua-solo/basicity/gas CONF203_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497574
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 CONF203_orca
O	-1.945674	-2.034249	0.455938
H	-2.433584	-2.287318	-0.361510
H	-2.078158	-2.755813	1.077005
H	0.509843	1.254017	1.563290
H	1.953700	0.238164	-2.802852
H	-0.107074	-1.785101	0.144647
O	3.566469	1.043116	-0.184413
H	3.139115	0.813732	0.655634
O	-0.247538	1.856091	1.266231
H	-1.131285	1.339582	1.317893
H	4.474028	0.736305	-0.131310
H	-0.077046	2.152312	0.274223
O	1.685805	0.384101	-1.892150
H	2.506531	0.583842	-1.372528
O	1.655302	0.197377	1.761634
H	1.846879	-0.120528	2.648149
O	0.842198	-1.578307	0.106211
H	1.011588	-1.155313	-0.748984
O	-2.377203	0.515955	1.290643
H	-2.312117	-0.428511	1.035066
H	-3.056788	0.609719	1.961798
O	-3.263675	-2.749740	-1.762924
H	-3.138753	-3.574332	-2.237626
H	-4.131811	-2.419966	-2.004687
O	0.161693	2.427330	-1.108592
H	0.576025	3.274537	-1.297763
H	0.703071	1.717677	-1.533799
H	1.362350	-0.587594	1.197569

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	0.985049
O1	H3	0.961213
H4	O9	1.012108
H5	O13	0.960439
H6	O17	0.972295
O7	H11	0.959487
O7	H8	0.970014
O9	H12	1.049235
O9	H10	1.024919
O13	H14	0.991713
O15	H28	1.010034
O15	H16	0.961080
O17	H18	0.969007
O19	H20	0.980598
O19	H21	0.959727
O22	H23	0.959635
O22	H24	0.959615
O25	H27	0.988685
O25	H26	0.961882

Total SCF energy

	Value	Units
Total Energy	-686.92971881	Eh
Nuclear Repulsion	596.39892068	Eh
Electronic Energy	-1283.32863949	Eh
One Electron Energy	-2122.76229572	Eh
Two Electron Energy	839.43365623	Eh
Potential Energy	-1369.65827232	Eh
Kinetic Energy	682.72855351	Eh
Virial Ratio	2.00615349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45235	-0.38304	-0.83540
y	-2.08855	0.64593	-1.44262
z	-0.39165	0.21188	-0.17976
μ [Debye]			4.26186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92971881	Eh
Dispersion correction	-0.00981321	Eh
Final Single Point Energy	-686.86470701	Eh
Nuclear Repulsion	596.39892068	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF203_orca
O	-1.946763	-2.033667	0.456629
H	-2.432664	-2.287248	-0.361934
H	-2.079567	-2.755279	1.077406
H	0.507806	1.252243	1.562932
H	1.952356	0.240032	-2.804010
H	-0.105974	-1.786719	0.144829
O	3.569296	1.046045	-0.184761
H	3.142691	0.819260	0.656230
O	-0.249572	1.854163	1.266360
H	-1.133348	1.337870	1.318217
H	4.475120	0.734355	-0.133741
H	-0.079579	2.150937	0.274647
O	1.688153	0.381274	-1.891418
H	2.508704	0.586831	-1.374367
O	1.655352	0.197361	1.761484
H	1.845291	-0.118602	2.649083
O	0.843097	-1.579005	0.106475
H	1.012095	-1.156505	-0.748853
O	-2.378386	0.515897	1.291808
H	-2.315475	-0.427611	1.032474
H	-3.054756	0.608721	1.965377
O	-3.263745	-2.747720	-1.760917
H	-3.138276	-3.570833	-2.237811
H	-4.130304	-2.416809	-2.006401
O	0.161912	2.425351	-1.107936
H	0.576662	3.270293	-1.301048
H	0.701633	1.714580	-1.532714
H	1.362123	-0.588126	1.198723

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	0.985113
O1	H3	0.961106
H4	O9	1.011872
H5	O13	0.960509
H6	O17	0.972292
O7	H11	0.959307
O7	H8	0.969891
O9	H12	1.049032
O9	H10	1.024845
O13	H14	0.991413
O15	H28	1.009789
O15	H16	0.961115
O17	H18	0.968841
O19	H20	0.980520
O19	H21	0.959056
O22	H23	0.959524
O22	H24	0.959525
O25	H27	0.988398
O25	H26	0.960852

Total SCF energy

	Value	Units
Total Energy	-686.92969331	Eh
Nuclear Repulsion	596.37584927	Eh
Electronic Energy	-1283.30554257	Eh
One Electron Energy	-2122.71441568	Eh
Two Electron Energy	839.40887311	Eh
Potential Energy	-1369.66449152	Eh
Kinetic Energy	682.73479822	Eh
Virial Ratio	2.00614425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45742	-0.38389	-0.84131
y	-2.08347	0.64496	-1.43850
z	-0.40491	0.21316	-0.19175
μ [Debye]			4.26376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92969331	Eh
Dispersion correction	-0.00981086	Eh
Final Single Point Energy	-686.8647268	Eh
Nuclear Repulsion	596.37584927	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF203_orca
O	-1.949785	-2.032321	0.456750
H	-2.437136	-2.286383	-0.360978
H	-2.084235	-2.751809	1.079385
H	0.500032	1.247084	1.563094
H	1.953311	0.244749	-2.808066
H	-0.103037	-1.787359	0.145436
O	3.578042	1.058402	-0.188035
H	3.153254	0.835070	0.654325
O	-0.257370	1.848101	1.266495
H	-1.141709	1.331865	1.316910
H	4.478906	0.731943	-0.143265
H	-0.085407	2.146820	0.276652
O	1.694060	0.375899	-1.892491
H	2.513398	0.578591	-1.373807
O	1.654032	0.198849	1.763362
H	1.839242	-0.113472	2.653266
O	0.846331	-1.581624	0.108698
H	1.018175	-1.162168	-0.747288
O	-2.384069	0.514575	1.293490
H	-2.320431	-0.428709	1.033972
H	-3.049766	0.606148	1.976476
O	-3.262927	-2.739512	-1.758209
H	-3.136481	-3.559440	-2.240094
H	-4.125547	-2.405370	-2.012995
O	0.160175	2.418935	-1.106771
H	0.574276	3.259853	-1.310687
H	0.698917	1.706868	-1.528488
H	1.369590	-0.588515	1.199735

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	0.985260
O1	H3	0.960944
H4	O9	1.011361
H5	O13	0.960567
H6	O17	0.972099
O7	H11	0.959237
O7	H8	0.969480
O9	H12	1.048138
O9	H10	1.025230
O13	H14	0.990672
O15	H28	1.009220
O15	H16	0.961133
O17	H18	0.968600
O19	H20	0.980400
O19	H21	0.958127
O22	H23	0.959418
O22	H24	0.959521
O25	H27	0.987485
O25	H26	0.959273

Total SCF energy

	Value	Units
Total Energy	-686.92951842	Eh
Nuclear Repulsion	596.16675035	Eh
Electronic Energy	-1283.09626877	Eh
One Electron Energy	-2122.28898385	Eh
Two Electron Energy	839.19271508	Eh
Potential Energy	-1369.67479208	Eh
Kinetic Energy	682.74527367	Eh
Virial Ratio	2.00612856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45525	-0.39036	-0.84561
y	-2.08761	0.64445	-1.44317
z	-0.41914	0.21272	-0.20642
μ [Debye]			4.28381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92951842	Eh
Dispersion correction	-0.00980102	Eh
Final Single Point Energy	-686.86473221	Eh
Nuclear Repulsion	596.16675035	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF203_orca
O	-1.950010	-2.031827	0.457172
H	-2.437868	-2.284821	-0.360757
H	-2.085356	-2.751443	1.079564
H	0.499830	1.247466	1.562914
H	1.953523	0.242330	-2.807821
H	-0.101665	-1.788500	0.145580
O	3.580520	1.058839	-0.189269
H	3.155993	0.837478	0.653615
O	-0.258919	1.847037	1.266351
H	-1.143034	1.329355	1.317140
H	4.481004	0.731256	-0.144087
H	-0.087005	2.145702	0.276785
O	1.695244	0.373604	-1.892144
H	2.514417	0.584256	-1.376412
O	1.654060	0.199734	1.763681
H	1.839319	-0.111932	2.653742
O	0.847675	-1.582850	0.109316
H	1.020091	-1.164318	-0.747076
O	-2.386060	0.514016	1.293688
H	-2.321021	-0.429704	1.035478
H	-3.049647	0.605029	1.979501
O	-3.262555	-2.736904	-1.759156
H	-3.136318	-3.556959	-2.241100
H	-4.124795	-2.401696	-2.014113
O	0.158752	2.416217	-1.107787
H	0.571720	3.258401	-1.312227
H	0.699764	1.704818	-1.527779
H	1.366178	-0.587489	1.201936

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	0.985403
O1	H3	0.961009
H4	O9	1.011501
H5	O13	0.960419
H6	O17	0.972036
O7	H11	0.959283
O7	H8	0.969370
O9	H12	1.047853
O9	H10	1.025784
O13	H14	0.990655
O15	H28	1.009036
O15	H16	0.961075
O17	H18	0.968661
O19	H20	0.980566
O19	H21	0.958630
O22	H23	0.959529
O22	H24	0.959596
O25	H27	0.987510
O25	H26	0.960006

Total SCF energy

	Value	Units
Total Energy	-686.92950355	Eh
Nuclear Repulsion	596.08362844	Eh
Electronic Energy	-1283.01313199	Eh
One Electron Energy	-2122.12566576	Eh
Two Electron Energy	839.11253377	Eh
Potential Energy	-1369.67018716	Eh
Kinetic Energy	682.74068360	Eh
Virial Ratio	2.00613530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45582	-0.39051	-0.84633
y	-2.07874	0.64175	-1.43699
z	-0.41556	0.21205	-0.20351
μ [Debye]			4.27041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92950355	Eh
Dispersion correction	-0.00979775	Eh
Final Single Point Energy	-686.86474347	Eh
Nuclear Repulsion	596.08362844	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF203_orca
O	-1.950773	-2.030495	0.460331
H	-2.434453	-2.280214	-0.361443
H	-2.087567	-2.753427	1.078750
H	0.498575	1.248420	1.562928
H	1.956725	0.236271	-2.805992
H	-0.099801	-1.789429	0.147157
O	3.584092	1.058328	-0.192034
H	3.160448	0.838350	0.651446
O	-0.262139	1.846042	1.265948
H	-1.146542	1.326647	1.317724
H	4.485463	0.733490	-0.144753
H	-0.090758	2.143262	0.276441
O	1.696811	0.372304	-1.891762
H	2.516457	0.586546	-1.378273
O	1.653035	0.202787	1.764666
H	1.840601	-0.109766	2.653813
O	0.849633	-1.584729	0.111379
H	1.023032	-1.167829	-0.745785
O	-2.389671	0.512735	1.295997
H	-2.324237	-0.430750	1.034977
H	-3.050455	0.600686	1.986256
O	-3.262166	-2.731544	-1.761583
H	-3.136766	-3.552155	-2.243149
H	-4.123706	-2.393256	-2.015106
O	0.155306	2.411689	-1.110819
H	0.566570	3.256925	-1.313244
H	0.698680	1.701246	-1.530209
H	1.367431	-0.585005	1.202889

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	0.985707
O1	H3	0.961138
H4	O9	1.011946
H5	O13	0.960144
H6	O17	0.971909
O7	H11	0.959284
O7	H8	0.969187
O9	H12	1.047299
O9	H10	1.026947
O13	H14	0.990651
O15	H28	1.008850
O15	H16	0.960964
O17	H18	0.968815
O19	H20	0.981110
O19	H21	0.959598
O22	H23	0.959705
O22	H24	0.959669
O25	H27	0.987863
O25	H26	0.961529

Total SCF energy

	Value	Units
Total Energy	-686.92945984	Eh
Nuclear Repulsion	595.91048900	Eh
Electronic Energy	-1282.83994884	Eh
One Electron Energy	-2121.78796221	Eh
Two Electron Energy	838.94801338	Eh
Potential Energy	-1369.66109154	Eh
Kinetic Energy	682.73163171	Eh
Virial Ratio	2.00614858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44405	-0.39148	-0.83553
y	-2.07679	0.63836	-1.43843
z	-0.41641	0.21525	-0.20116
μ [Debye]			4.25905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92945984	Eh
Dispersion correction	-0.009791	Eh
Final Single Point Energy	-686.86475122	Eh
Nuclear Repulsion	595.910489	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF203_orca
O	-1.950812	-2.029524	0.460339
H	-2.437671	-2.276833	-0.360021
H	-2.088970	-2.752449	1.078479
H	0.494727	1.246728	1.562890
H	1.960183	0.232531	-2.805786
H	-0.096204	-1.791337	0.149721
O	3.588616	1.059795	-0.195352
H	3.166276	0.843500	0.649558
O	-0.266707	1.843435	1.265205
H	-1.151745	1.323974	1.317850
H	4.490373	0.736014	-0.147024
H	-0.095645	2.138857	0.275874
O	1.698965	0.369893	-1.892006
H	2.518607	0.582842	-1.378268
O	1.652912	0.206072	1.764571
H	1.841208	-0.105173	2.654084
O	0.853153	-1.586913	0.113644
H	1.026169	-1.170191	-0.743573
O	-2.393032	0.510596	1.298241
H	-2.323899	-0.433823	1.040609
H	-3.049786	0.596959	1.992448
O	-3.260833	-2.723765	-1.764808
H	-3.137215	-3.544664	-2.246157
H	-4.121299	-2.382760	-2.018076
O	0.151719	2.406164	-1.113678
H	0.560247	3.252641	-1.315589
H	0.697886	1.697326	-1.532109
H	1.366582	-0.582762	1.205392

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	0.985487
O1	H3	0.961148
H4	O9	1.012155
H5	O13	0.960259
H6	O17	0.971787
O7	H11	0.959341
O7	H8	0.969034
O9	H12	1.046572
O9	H10	1.027572
O13	H14	0.990498
O15	H28	1.008427
O15	H16	0.961021
O17	H18	0.968717
O19	H20	0.981367
O19	H21	0.959535
O22	H23	0.959611
O22	H24	0.959599
O25	H27	0.987843
O25	H26	0.961346

Total SCF energy

	Value	Units
Total Energy	-686.92939844	Eh
Nuclear Repulsion	595.79929267	Eh
Electronic Energy	-1282.72869111	Eh
One Electron Energy	-2121.56520939	Eh
Two Electron Energy	838.83651828	Eh
Potential Energy	-1369.66220677	Eh
Kinetic Energy	682.73280834	Eh
Virial Ratio	2.00614675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44369	-0.39211	-0.83580
y	-2.07327	0.63589	-1.43738
z	-0.40113	0.21429	-0.18684
μ [Debye]			4.25288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92939844	Eh
Dispersion correction	-0.00978533	Eh
Final Single Point Energy	-686.86475597	Eh
Nuclear Repulsion	595.79929267	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF203_orca
O	-1.951858	-2.028347	0.461997
H	-2.437961	-2.272417	-0.359481
H	-2.092594	-2.752637	1.077856
H	0.489397	1.245653	1.562011
H	1.964037	0.226944	-2.805721
H	-0.092087	-1.791743	0.153700
O	3.596016	1.063618	-0.199568
H	3.174970	0.851029	0.646598
O	-0.274314	1.839112	1.263410
H	-1.159034	1.318342	1.319103
H	4.497800	0.739482	-0.151210
H	-0.104859	2.131103	0.274052
O	1.702975	0.363426	-1.891449
H	2.522172	0.581027	-1.379095
O	1.651551	0.211270	1.766063
H	1.839226	-0.098297	2.656382
O	0.857523	-1.589439	0.118288
H	1.031868	-1.174925	-0.739593
O	-2.397511	0.506887	1.303731
H	-2.326426	-0.437558	1.046083
H	-3.048665	0.590918	2.002767
O	-3.259280	-2.710548	-1.767443
H	-3.138121	-3.529986	-2.251615
H	-4.116772	-2.364073	-2.023221
O	0.145289	2.395976	-1.118550
H	0.549670	3.243081	-1.321609
H	0.696260	1.689379	-1.533800
H	1.374497	-0.580108	1.206568

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	0.985237
O1	H3	0.961085
H4	O9	1.012231
H5	O13	0.960559
H6	O17	0.971566
O7	H11	0.959488
O7	H8	0.968747
O9	H12	1.045372
O9	H10	1.028121
O13	H14	0.990424
O15	H28	1.008004
O15	H16	0.961104
O17	H18	0.968596
O19	H20	0.981535
O19	H21	0.959017
O22	H23	0.959469
O22	H24	0.959562
O25	H27	0.987563
O25	H26	0.960387

Total SCF energy

	Value	Units
Total Energy	-686.92929125	Eh
Nuclear Repulsion	595.66561001	Eh
Electronic Energy	-1282.59490125	Eh
One Electron Energy	-2121.29474707	Eh
Two Electron Energy	838.69984581	Eh
Potential Energy	-1369.66566865	Eh
Kinetic Energy	682.73637741	Eh
Virial Ratio	2.00614134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43448	-0.39579	-0.83027
y	-2.06347	0.63216	-1.43131
z	-0.40213	0.21618	-0.18595
μ [Debye]			4.23236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92929125	Eh
Dispersion correction	-0.00977732	Eh
Final Single Point Energy	-686.86475994	Eh
Nuclear Repulsion	595.66561001	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF203_orca
O	-1.951858	-2.028347	0.461997
H	-2.437961	-2.272417	-0.359481
H	-2.092594	-2.752637	1.077856
H	0.489397	1.245653	1.562011
H	1.964037	0.226944	-2.805721
H	-0.092087	-1.791743	0.153700
O	3.596016	1.063618	-0.199568
H	3.174970	0.851029	0.646598
O	-0.274314	1.839112	1.263410
H	-1.159034	1.318342	1.319103
H	4.497800	0.739482	-0.151210
H	-0.104859	2.131103	0.274052
O	1.702975	0.363426	-1.891449
H	2.522172	0.581027	-1.379095
O	1.651551	0.211270	1.766063
H	1.839226	-0.098297	2.656382
O	0.857523	-1.589439	0.118288
H	1.031868	-1.174925	-0.739593
O	-2.397511	0.506887	1.303731
H	-2.326426	-0.437558	1.046083
H	-3.048665	0.590918	2.002767
O	-3.259280	-2.710548	-1.767443
H	-3.138121	-3.529986	-2.251615
H	-4.116772	-2.364073	-2.023221
O	0.145289	2.395976	-1.118550
H	0.549670	3.243081	-1.321609
H	0.696260	1.689379	-1.533800
H	1.374497	-0.580108	1.206568

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	0.985237
O1	H3	0.961085
H4	O9	1.012231
H5	O13	0.960559
H6	O17	0.971566
O7	H11	0.959488
O7	H8	0.968747
O9	H12	1.045372
O9	H10	1.028121
O13	H14	0.990424
O15	H28	1.008004
O15	H16	0.961104
O17	H18	0.968596
O19	H20	0.981535
O19	H21	0.959017
O22	H23	0.959469
O22	H24	0.959562
O25	H27	0.987563
O25	H26	0.960387

Total SCF energy

	Value	Units
Total Energy	-686.92930039	Eh
Nuclear Repulsion	595.66561001	Eh
Electronic Energy	-1282.59491039	Eh
One Electron Energy	-2121.29523220	Eh
Two Electron Energy	838.70032180	Eh
Potential Energy	-1369.66625356	Eh
Kinetic Energy	682.73695317	Eh
Virial Ratio	2.00614050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43448	-0.39587	-0.83034
y	-2.06347	0.63201	-1.43145
z	-0.40213	0.21621	-0.18593
μ [Debye]			4.23276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92930039	Eh
Dispersion correction	-0.00977732	Eh
Final Single Point Energy	-686.86476908	Eh
Nuclear Repulsion	595.66561001	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