/8H2O/8h2O-BF3/gas CONF35

Title:	/8H2O/8h2O-BF3/gas CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495777
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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
/8H2O/8h2O-BF3/gas CONF35_orca
B	0.137007	-1.543917	0.492201
F	-1.221219	-1.377859	0.794762
F	0.565983	-2.822657	0.685948
F	0.347037	-1.167973	-0.860411
O	0.904871	-0.614310	1.392334
H	1.901614	-0.552333	1.183829
H	0.545131	0.369089	1.449237
H	-2.696339	0.704395	1.520798
H	0.442233	0.615517	-1.398190
O	0.140136	1.752644	1.335190
H	-0.838903	1.804254	1.451724
O	3.332578	-0.244703	0.726873
H	3.326023	0.545078	0.137769
H	0.277290	1.918326	0.384617
H	3.733840	-0.959901	0.229268
O	-2.542584	1.613437	1.251537
H	-2.631404	1.611144	0.283191
O	0.398579	1.580660	-1.465825
H	-0.526549	1.758482	-1.706713
O	-2.414048	1.403535	-1.594243
H	-2.517679	0.428041	-1.717807
H	-3.078809	1.819917	-2.146268
O	3.135705	1.960261	-0.825767
H	2.258929	2.001288	-1.237570
H	3.203867	2.748713	-0.283208
O	-2.601733	-1.259195	-1.745921
H	-1.869905	-1.619064	-2.255102
H	-2.381875	-1.501817	-0.836390

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401391
B1	F3	1.362620
B1	F4	1.419509
B1	O5	1.504667
O5	H7	1.048677
O5	H6	1.020202
H8	O16	0.960468
H9	O18	0.968494
O10	H14	0.974603
O10	H11	0.987300
O12	H15	0.959234
O12	H13	0.985312
O16	H17	0.972414
O18	H19	0.972373
O20	H22	0.959173
O20	H21	0.988735
O23	H25	0.959517
O23	H24	0.969537
O26	H28	0.966669
O26	H27	0.961428

Total SCF energy

	Value	Units
Total Energy	-934.26681471	Eh
Nuclear Repulsion	951.71738001	Eh
Electronic Energy	-1885.98419472	Eh
One Electron Energy	-3190.99377223	Eh
Two Electron Energy	1305.00957751	Eh
Potential Energy	-1862.87447551	Eh
Kinetic Energy	928.60766080	Eh
Virial Ratio	2.00609424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63572	0.34066	-0.29506
y	17.62924	-16.53778	1.09147
z	-5.44885	3.86455	-1.58431
μ [Debye]			4.94730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26681471	Eh
Dispersion correction	-0.01196323	Eh
Final Single Point Energy	-934.17847422	Eh
Nuclear Repulsion	951.71738001	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF35_orca
B	0.137238	-1.544443	0.492583
F	-1.220846	-1.379221	0.795203
F	0.567395	-2.822717	0.686008
F	0.346745	-1.168308	-0.860644
O	0.904653	-0.614344	1.392182
H	1.901381	-0.552136	1.184495
H	0.544551	0.369067	1.449580
H	-2.697314	0.702465	1.518411
H	0.442934	0.615426	-1.399208
O	0.139185	1.752174	1.336062
H	-0.840008	1.803720	1.451622
O	3.332574	-0.244079	0.727067
H	3.327499	0.546658	0.138860
H	0.277433	1.919265	0.385898
H	3.735655	-0.958974	0.229873
O	-2.543499	1.612147	1.251221
H	-2.631436	1.611590	0.282731
O	0.399283	1.580690	-1.464133
H	-0.524739	1.758651	-1.709048
O	-2.414727	1.404145	-1.592430
H	-2.511957	0.428716	-1.721720
H	-3.078696	1.820279	-2.145703
O	3.136011	1.959969	-0.826941
H	2.258754	2.000962	-1.237892
H	3.203948	2.748127	-0.284203
O	-2.605060	-1.257853	-1.741945
H	-1.878662	-1.619020	-2.256967
H	-2.378517	-1.501899	-0.835099

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401167
B1	F3	1.362510
B1	F4	1.420068
B1	O5	1.504423
O5	H7	1.048840
O5	H6	1.020035
H8	O16	0.960506
H9	O18	0.968429
O10	H14	0.974599
O10	H11	0.987335
O12	H15	0.959558
O12	H13	0.985534
O16	H17	0.972474
O18	H19	0.972353
O20	H22	0.959236
O20	H21	0.988752
O23	H25	0.959361
O23	H24	0.969609
O26	H28	0.966049
O26	H27	0.960908

Total SCF energy

	Value	Units
Total Energy	-934.26682198	Eh
Nuclear Repulsion	951.70502491	Eh
Electronic Energy	-1885.97184689	Eh
One Electron Energy	-3190.97542312	Eh
Two Electron Energy	1305.00357623	Eh
Potential Energy	-1862.87563114	Eh
Kinetic Energy	928.60880917	Eh
Virial Ratio	2.00609300

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63162	0.34425	-0.28738
y	17.63452	-16.54192	1.09259
z	-5.46251	3.86476	-1.59775
μ [Debye]			4.97384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26682198	Eh
Dispersion correction	-0.01196146	Eh
Final Single Point Energy	-934.17848068	Eh
Nuclear Repulsion	951.70502491	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF35_orca
B	0.137715	-1.545110	0.492866
F	-1.220292	-1.381154	0.795597
F	0.569326	-2.822853	0.685913
F	0.346326	-1.168778	-0.861000
O	0.904533	-0.614317	1.391848
H	1.901188	-0.551835	1.184760
H	0.543908	0.369096	1.449607
H	-2.698604	0.701193	1.515557
H	0.443845	0.615366	-1.398792
O	0.138150	1.751573	1.336700
H	-0.841200	1.802259	1.451792
O	3.332924	-0.242756	0.727624
H	3.327734	0.547270	0.138264
H	0.276791	1.919076	0.386676
H	3.737743	-0.958009	0.232013
O	-2.544186	1.611009	1.249023
H	-2.630954	1.610594	0.280316
O	0.401921	1.580643	-1.464242
H	-0.521729	1.760140	-1.709084
O	-2.412370	1.404528	-1.594689
H	-2.517747	0.429192	-1.717514
H	-3.078189	1.822642	-2.144284
O	3.137029	1.960158	-0.827768
H	2.259542	2.000502	-1.238469
H	3.204035	2.748262	-0.284995
O	-2.607159	-1.256963	-1.739158
H	-1.885431	-1.620001	-2.258794
H	-2.375066	-1.500670	-0.833902

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.400968
B1	F3	1.362418
B1	F4	1.420598
B1	O5	1.504179
O5	H7	1.049041
O5	H6	1.019858
H8	O16	0.960547
H9	O18	0.968401
O10	H14	0.974589
O10	H11	0.987391
O12	H15	0.959737
O12	H13	0.985654
O16	H17	0.972585
O18	H19	0.972263
O20	H22	0.959265
O20	H21	0.988671
O23	H25	0.959271
O23	H24	0.969684
O26	H28	0.965789
O26	H27	0.960578

Total SCF energy

	Value	Units
Total Energy	-934.26683085	Eh
Nuclear Repulsion	951.66105118	Eh
Electronic Energy	-1885.92788203	Eh
One Electron Energy	-3190.88816411	Eh
Two Electron Energy	1304.96028208	Eh
Potential Energy	-1862.87651714	Eh
Kinetic Energy	928.60968629	Eh
Virial Ratio	2.00609206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64279	0.34686	-0.29593
y	17.64144	-16.54764	1.09380
z	-5.45993	3.86684	-1.59309
μ [Debye]			4.96914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26683085	Eh
Dispersion correction	-0.01195998	Eh
Final Single Point Energy	-934.17848921	Eh
Nuclear Repulsion	951.66105118	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF35_orca
B	0.138703	-1.545817	0.492549
F	-1.219455	-1.383441	0.795662
F	0.571723	-2.823144	0.685242
F	0.346113	-1.169006	-0.861470
O	0.904661	-0.614368	1.391327
H	1.901174	-0.551496	1.184223
H	0.543364	0.368986	1.449290
H	-2.699998	0.699564	1.513030
H	0.445583	0.615506	-1.397029
O	0.136939	1.750618	1.337339
H	-0.842575	1.800606	1.451711
O	3.333709	-0.240760	0.728787
H	3.326872	0.547142	0.136800
H	0.276242	1.917909	0.387425
H	3.739465	-0.956577	0.235334
O	-2.544942	1.609482	1.247272
H	-2.630641	1.609697	0.278436
O	0.404292	1.580771	-1.464788
H	-0.519413	1.760555	-1.708796
O	-2.412418	1.406147	-1.595014
H	-2.517512	0.430572	-1.716938
H	-3.078616	1.823653	-2.144429
O	3.138238	1.960470	-0.828251
H	2.260578	1.999480	-1.238883
H	3.204535	2.749233	-0.286088
O	-2.610276	-1.255178	-1.735872
H	-1.893444	-1.622341	-2.260171
H	-2.373115	-1.497199	-0.830834

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401013
B1	F3	1.362425
B1	F4	1.420695
B1	O5	1.504025
O5	H7	1.049228
O5	H6	1.019747
H8	O16	0.960531
H9	O18	0.968521
O10	H14	0.974540
O10	H11	0.987435
O12	H15	0.959441
O12	H13	0.985538
O16	H17	0.972619
O18	H19	0.972159
O20	H22	0.959160
O20	H21	0.988765
O23	H25	0.959418
O23	H24	0.969756
O26	H28	0.966392
O26	H27	0.961013

Total SCF energy

	Value	Units
Total Energy	-934.26684278	Eh
Nuclear Repulsion	951.58731602	Eh
Electronic Energy	-1885.85415879	Eh
One Electron Energy	-3190.73382749	Eh
Two Electron Energy	1304.87966869	Eh
Potential Energy	-1862.87448649	Eh
Kinetic Energy	928.60764371	Eh
Virial Ratio	2.00609428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65249	0.35390	-0.29858
y	17.64526	-16.55437	1.09089
z	-5.45871	3.86418	-1.59453
μ [Debye]			4.96902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26684278	Eh
Dispersion correction	-0.01195946	Eh
Final Single Point Energy	-934.17849435	Eh
Nuclear Repulsion	951.58731602	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF35_orca
B	0.141397	-1.547730	0.491127
F	-1.217415	-1.389381	0.794682
F	0.578053	-2.823968	0.682883
F	0.346792	-1.169150	-0.862778
O	0.904569	-0.614941	1.390316
H	1.901002	-0.550652	1.184495
H	0.541503	0.368227	1.449279
H	-2.704341	0.695137	1.505979
H	0.448321	0.614424	-1.395869
O	0.133448	1.747796	1.339168
H	-0.846549	1.796774	1.450974
O	3.334732	-0.237029	0.731578
H	3.328862	0.550154	0.138777
H	0.275630	1.917994	0.390270
H	3.744040	-0.952265	0.240947
O	-2.546772	1.605320	1.242662
H	-2.630768	1.608279	0.273509
O	0.408975	1.579964	-1.463213
H	-0.513005	1.761814	-1.711475
O	-2.410561	1.409585	-1.596148
H	-2.518878	0.433885	-1.715292
H	-3.078294	1.827630	-2.143126
O	3.140234	1.959829	-0.830419
H	2.262100	1.997748	-1.240365
H	3.206892	2.749956	-0.289912
O	-2.618101	-1.250380	-1.725864
H	-1.915433	-1.627999	-2.263349
H	-2.366635	-1.489945	-0.822973

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401282
B1	F3	1.362432
B1	F4	1.420763
B1	O5	1.503685
O5	H7	1.049720
O5	H6	1.019497
H8	O16	0.960519
H9	O18	0.968685
O10	H14	0.974469
O10	H11	0.987570
O12	H15	0.959070
O12	H13	0.985446
O16	H17	0.972791
O18	H19	0.971983
O20	H22	0.959069
O20	H21	0.988898
O23	H25	0.959631
O23	H24	0.969852
O26	H28	0.967388
O26	H27	0.961888

Total SCF energy

	Value	Units
Total Energy	-934.26689737	Eh
Nuclear Repulsion	951.54118577	Eh
Electronic Energy	-1885.80808313	Eh
One Electron Energy	-3190.65193931	Eh
Two Electron Energy	1304.84385617	Eh
Potential Energy	-1862.87190333	Eh
Kinetic Energy	928.60500596	Eh
Virial Ratio	2.00609720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67785	0.37506	-0.30279
y	17.66405	-16.57043	1.09362
z	-5.45500	3.85160	-1.60340
μ [Debye]			4.99291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26689737	Eh
Dispersion correction	-0.01195707	Eh
Final Single Point Energy	-934.17850301	Eh
Nuclear Repulsion	951.54118577	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF35_orca
B	0.142670	-1.548371	0.489963
F	-1.216664	-1.391691	0.793315
F	0.580545	-2.824265	0.681332
F	0.347861	-1.168996	-0.863518
O	0.904438	-0.615314	1.389972
H	1.900978	-0.550240	1.185105
H	0.540606	0.367760	1.449216
H	-2.706081	0.693712	1.503452
H	0.448804	0.613838	-1.395653
O	0.132005	1.746567	1.339759
H	-0.848223	1.794591	1.450643
O	3.334921	-0.235598	0.732868
H	3.329118	0.551054	0.139302
H	0.275096	1.917614	0.391186
H	3.745886	-0.950922	0.243527
O	-2.547744	1.604023	1.241067
H	-2.630615	1.608156	0.271744
O	0.410549	1.579424	-1.462959
H	-0.510936	1.762464	-1.711943
O	-2.409967	1.410771	-1.596624
H	-2.518701	0.435093	-1.715645
H	-3.078254	1.828974	-2.142886
O	3.141196	1.959787	-0.831276
H	2.262697	1.997166	-1.240576
H	3.208375	2.750552	-0.291907
O	-2.620926	-1.248493	-1.721238
H	-1.923473	-1.629280	-2.262602
H	-2.364360	-1.487292	-0.819760

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401556
B1	F3	1.362447
B1	F4	1.420542
B1	O5	1.503630
O5	H7	1.049913
O5	H6	1.019459
H8	O16	0.960512
H9	O18	0.968685
O10	H14	0.974435
O10	H11	0.987648
O12	H15	0.959185
O12	H13	0.985482
O16	H17	0.972868
O18	H19	0.971921
O20	H22	0.959116
O20	H21	0.988907
O23	H25	0.959553
O23	H24	0.969889
O26	H28	0.967220
O26	H27	0.961517

Total SCF energy

	Value	Units
Total Energy	-934.26692227	Eh
Nuclear Repulsion	951.54666092	Eh
Electronic Energy	-1885.81358318	Eh
One Electron Energy	-3190.66385131	Eh
Two Electron Energy	1304.85026812	Eh
Potential Energy	-1862.87348521	Eh
Kinetic Energy	928.60656294	Eh
Virial Ratio	2.00609554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68939	0.38593	-0.30346
y	17.67069	-16.57600	1.09470
z	-5.44806	3.84224	-1.60582
μ [Debye]			4.99973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26692227	Eh
Dispersion correction	-0.01195692	Eh
Final Single Point Energy	-934.17850775	Eh
Nuclear Repulsion	951.54666092	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF35_orca
B	0.145208	-1.549486	0.486556
F	-1.215256	-1.395248	0.789753
F	0.584360	-2.825152	0.676722
F	0.350514	-1.167996	-0.865371
O	0.904280	-0.616803	1.389316
H	1.901121	-0.550066	1.186048
H	0.539175	0.366108	1.449111
H	-2.709967	0.691698	1.500140
H	0.449820	0.612880	-1.396438
O	0.129230	1.743689	1.340592
H	-0.851435	1.791334	1.449341
O	3.335012	-0.233450	0.736160
H	3.330215	0.553421	0.142656
H	0.274610	1.916603	0.392774
H	3.748482	-0.948467	0.247873
O	-2.549322	1.601816	1.238551
H	-2.631705	1.607763	0.269137
O	0.411685	1.578572	-1.461940
H	-0.508561	1.762293	-1.714638
O	-2.409200	1.413276	-1.597622
H	-2.518441	0.437496	-1.715713
H	-3.077938	1.831126	-2.143783
O	3.142768	1.959271	-0.832822
H	2.263431	1.996231	-1.240428
H	3.212567	2.751797	-0.296796
O	-2.624846	-1.244969	-1.712034
H	-1.935518	-1.630374	-2.258079
H	-2.360482	-1.482273	-0.813204

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.402348
B1	F3	1.362476
B1	F4	1.419645
B1	O5	1.503683
O5	H7	1.050234
O5	H6	1.019541
H8	O16	0.960495
H9	O18	0.968662
O10	H14	0.974368
O10	H11	0.987826
O12	H15	0.959495
O12	H13	0.985615
O16	H17	0.972926
O18	H19	0.971835
O20	H22	0.959219
O20	H21	0.988952
O23	H25	0.959319
O23	H24	0.969919
O26	H28	0.966487
O26	H27	0.960143

Total SCF energy

	Value	Units
Total Energy	-934.26698096	Eh
Nuclear Repulsion	951.63445419	Eh
Electronic Energy	-1885.90143515	Eh
One Electron Energy	-3190.84262993	Eh
Two Electron Energy	1304.94119478	Eh
Potential Energy	-1862.87717897	Eh
Kinetic Energy	928.61019801	Eh
Virial Ratio	2.00609167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70900	0.40812	-0.30088
y	17.68258	-16.58390	1.09869
z	-5.42695	3.81583	-1.61113
μ [Debye]			5.01538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26698096	Eh
Dispersion correction	-0.01195751	Eh
Final Single Point Energy	-934.1785116	Eh
Nuclear Repulsion	951.63445419	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF35_orca
B	0.145208	-1.549486	0.486556
F	-1.215256	-1.395248	0.789753
F	0.584360	-2.825152	0.676722
F	0.350514	-1.167996	-0.865371
O	0.904280	-0.616803	1.389316
H	1.901121	-0.550066	1.186048
H	0.539175	0.366108	1.449111
H	-2.709967	0.691698	1.500140
H	0.449820	0.612880	-1.396438
O	0.129230	1.743689	1.340592
H	-0.851435	1.791334	1.449341
O	3.335012	-0.233450	0.736160
H	3.330215	0.553421	0.142656
H	0.274610	1.916603	0.392774
H	3.748482	-0.948467	0.247873
O	-2.549322	1.601816	1.238551
H	-2.631705	1.607763	0.269137
O	0.411685	1.578572	-1.461940
H	-0.508561	1.762293	-1.714638
O	-2.409200	1.413276	-1.597622
H	-2.518441	0.437496	-1.715713
H	-3.077938	1.831126	-2.143783
O	3.142768	1.959271	-0.832822
H	2.263431	1.996231	-1.240428
H	3.212567	2.751797	-0.296796
O	-2.624846	-1.244969	-1.712034
H	-1.935518	-1.630374	-2.258079
H	-2.360482	-1.482273	-0.813204

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.402348
B1	F3	1.362476
B1	F4	1.419645
B1	O5	1.503683
O5	H7	1.050234
O5	H6	1.019541
H8	O16	0.960495
H9	O18	0.968662
O10	H14	0.974368
O10	H11	0.987826
O12	H15	0.959495
O12	H13	0.985615
O16	H17	0.972926
O18	H19	0.971835
O20	H22	0.959219
O20	H21	0.988952
O23	H25	0.959319
O23	H24	0.969919
O26	H28	0.966487
O26	H27	0.960143

Total SCF energy

	Value	Units
Total Energy	-934.26700058	Eh
Nuclear Repulsion	951.63445419	Eh
Electronic Energy	-1885.90145477	Eh
One Electron Energy	-3190.84329159	Eh
Two Electron Energy	1304.94183682	Eh
Potential Energy	-1862.87841582	Eh
Kinetic Energy	928.61141524	Eh
Virial Ratio	2.00609037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70900	0.40818	-0.30082
y	17.68258	-16.58392	1.09866
z	-5.42695	3.81607	-1.61088
μ [Debye]			5.01481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26700058	Eh
Dispersion correction	-0.01195751	Eh
Final Single Point Energy	-934.17853122	Eh
Nuclear Repulsion	951.63445419	Eh

Report data

This HTML file

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