/9H2O/9Agua-BF3/gas CONF76

Title:	/9H2O/9Agua-BF3/gas CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498153
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/gas CONF76_orca
B	1.350091	0.755511	0.416930
F	0.461958	1.694547	0.962298
F	2.605225	0.870093	0.947352
F	0.844068	-0.544011	0.641598
O	1.409219	1.027636	-1.055699
H	0.481443	1.065013	-1.553131
H	2.020063	0.391839	-1.564551
H	-0.487617	-1.370993	2.116901
H	0.234117	-2.451456	-1.699692
H	-2.100979	-2.147041	-2.504235
O	2.772961	-0.739853	-2.280854
H	2.234894	-1.544463	-2.080661
O	-0.782184	1.011732	-2.206608
H	-1.025114	0.074144	-2.298777
H	3.640884	-0.886986	-1.897965
H	-1.460494	1.391473	-1.597281
O	1.140870	-2.705340	-1.455442
H	1.192066	-2.500955	-0.518212
O	-1.365290	-1.246001	2.492304
H	-1.300475	-0.370611	2.931635
O	-1.497021	-1.715796	-1.896081
H	-1.999045	-1.563391	-1.063061
O	-2.535605	1.718503	-0.292089
H	-2.763715	0.825545	0.016515
H	-1.981285	2.094235	0.394185
O	-2.836451	-1.036374	0.364657
H	-3.703872	-1.395811	0.563697
H	-2.293756	-1.136917	1.202276
O	-0.889366	1.278494	3.390435
H	-0.347004	1.365132	4.175955
H	-0.331675	1.555600	2.651010

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	F3	1.367420
B1	O5	1.498728
B1	F2	1.402852
B1	F4	1.412548
O5	H7	1.017988
O5	H6	1.053377
H8	O19	0.962736
H9	O17	0.972788
H10	O21	0.959473
O11	H15	0.959970
O11	H12	0.988428
O13	H14	0.972924
O13	H16	0.987718
O17	H18	0.960622
O19	H20	0.981591
O21	H22	0.984468
O23	H25	0.958862
O23	H24	0.971928
O26	H28	1.003111
O26	H27	0.959808
O29	H31	0.966725
O29	H30	0.958491

Total SCF energy

	Value	Units
Total Energy	-1010.55437286	Eh
Nuclear Repulsion	1095.76532624	Eh
Electronic Energy	-2106.31969911	Eh
One Electron Energy	-3584.10244443	Eh
Two Electron Energy	1477.78274532	Eh
Potential Energy	-2015.00580608	Eh
Kinetic Energy	1004.45143321	Eh
Virial Ratio	2.00607589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.40918	13.27081	-1.13836
y	-8.75753	7.36505	-1.39248
z	-5.46712	5.97953	0.51240
μ [Debye]			4.75352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55437286	Eh
Dispersion correction	-0.01319575	Eh
Final Single Point Energy	-1010.45904944	Eh
Nuclear Repulsion	1095.76532624	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF76_orca
B	1.349498	0.754713	0.417370
F	0.459561	1.693609	0.963480
F	2.602543	0.866657	0.952461
F	0.840339	-0.544046	0.640987
O	1.410183	1.026306	-1.055081
H	0.481536	1.065438	-1.553361
H	2.021762	0.390127	-1.564082
H	-0.488011	-1.372397	2.118669
H	0.236307	-2.451470	-1.700607
H	-2.097917	-2.145967	-2.503253
O	2.771747	-0.739654	-2.282827
H	2.234396	-1.545110	-2.083298
O	-0.781351	1.013553	-2.206992
H	-1.024298	0.075538	-2.296122
H	3.641065	-0.887958	-1.903762
H	-1.459845	1.392999	-1.597718
O	1.142791	-2.706238	-1.457321
H	1.193610	-2.500253	-0.520114
O	-1.365928	-1.246762	2.492907
H	-1.300985	-0.371100	2.931139
O	-1.495735	-1.714542	-1.893863
H	-1.997911	-1.563142	-1.061082
O	-2.539034	1.717587	-0.293752
H	-2.763644	0.823607	0.014239
H	-1.980893	2.092212	0.391818
O	-2.835820	-1.036406	0.366155
H	-3.704533	-1.392629	0.564586
H	-2.293460	-1.136209	1.204854
O	-0.888914	1.276743	3.391501
H	-0.344881	1.368630	4.175567
H	-0.335180	1.559715	2.650913

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	F3	1.367105
B1	O5	1.498518
B1	F2	1.404190
B1	F4	1.412807
O5	H7	1.018742
O5	H6	1.054609
H8	O19	0.962588
H9	O17	0.972527
H10	O21	0.959222
O11	H15	0.959895
O11	H12	0.988594
O13	H14	0.973057
O13	H16	0.987698
O17	H18	0.960921
O19	H20	0.981351
O21	H22	0.984188
O23	H25	0.960141
O23	H24	0.971858
O26	H28	1.003758
O26	H27	0.959652
O29	H31	0.967039
O29	H30	0.958736

Total SCF energy

	Value	Units
Total Energy	-1010.55440380	Eh
Nuclear Repulsion	1095.75519565	Eh
Electronic Energy	-2106.30959945	Eh
One Electron Energy	-3584.08662631	Eh
Two Electron Energy	1477.77702687	Eh
Potential Energy	-2014.99919895	Eh
Kinetic Energy	1004.44479515	Eh
Virial Ratio	2.00608257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.38349	13.25880	-1.12469
y	-8.73845	7.35204	-1.38641
z	-5.48489	5.98683	0.50194
μ [Debye]			4.71366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5544038	Eh
Dispersion correction	-0.0131965	Eh
Final Single Point Energy	-1010.45908493	Eh
Nuclear Repulsion	1095.75519565	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF76_orca
B	1.345862	0.751566	0.418381
F	0.453126	1.692111	0.963035
F	2.595382	0.860260	0.960870
F	0.831695	-0.546291	0.639451
O	1.411488	1.023377	-1.052837
H	0.481884	1.066254	-1.552905
H	2.024030	0.386643	-1.562490
H	-0.490153	-1.375538	2.123024
H	0.240343	-2.452119	-1.702083
H	-2.091762	-2.142420	-2.500872
O	2.769025	-0.738359	-2.286790
H	2.233492	-1.545570	-2.087818
O	-0.778379	1.016501	-2.207249
H	-1.021322	0.077825	-2.292615
H	3.642028	-0.889174	-1.917277
H	-1.459562	1.395484	-1.600611
O	1.147177	-2.707013	-1.460965
H	1.197505	-2.499131	-0.523790
O	-1.368312	-1.246390	2.495316
H	-1.300091	-0.371133	2.933557
O	-1.492520	-1.710937	-1.889020
H	-1.995267	-1.561892	-1.056418
O	-2.542558	1.715894	-0.297382
H	-2.764319	0.820708	0.009715
H	-1.980462	2.087541	0.388008
O	-2.834009	-1.034258	0.369787
H	-3.704824	-1.385984	0.566419
H	-2.291199	-1.137309	1.209092
O	-0.889884	1.277934	3.393100
H	-0.342332	1.373905	4.174529
H	-0.338870	1.561201	2.650257

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	F3	1.366532
B1	O5	1.497555
B1	F2	1.406503
B1	F4	1.413390
O5	H7	1.019992
O5	H6	1.056442
H8	O19	0.962519
H9	O17	0.972346
H10	O21	0.958974
O11	H15	0.959906
O11	H12	0.988926
O13	H14	0.973356
O13	H16	0.987749
O17	H18	0.961272
O19	H20	0.981216
O21	H22	0.983969
O23	H25	0.961162
O23	H24	0.972031
O26	H28	1.004836
O26	H27	0.959528
O29	H31	0.967302
O29	H30	0.958986

Total SCF energy

	Value	Units
Total Energy	-1010.55447034	Eh
Nuclear Repulsion	1095.99158129	Eh
Electronic Energy	-2106.54605163	Eh
One Electron Energy	-3584.57253810	Eh
Two Electron Energy	1478.02648647	Eh
Potential Energy	-2014.99197011	Eh
Kinetic Energy	1004.43749977	Eh
Virial Ratio	2.00608995

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.31749	13.21800	-1.09949
y	-8.71269	7.31750	-1.39519
z	-5.51177	5.99474	0.48296
μ [Debye]			4.67903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55447034	Eh
Dispersion correction	-0.01320357	Eh
Final Single Point Energy	-1010.45910069	Eh
Nuclear Repulsion	1095.99158129	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF76_orca
B	1.339061	0.745674	0.419818
F	0.444277	1.688496	0.961970
F	2.585053	0.851704	0.969611
F	0.820554	-0.551575	0.637936
O	1.411681	1.019285	-1.049328
H	0.481896	1.066800	-1.551802
H	2.024714	0.382683	-1.560562
H	-0.492748	-1.377848	2.127459
H	0.245690	-2.451837	-1.703766
H	-2.085696	-2.136773	-2.497445
O	2.764845	-0.735557	-2.292060
H	2.232486	-1.545136	-2.092269
O	-0.773414	1.018889	-2.207531
H	-1.016394	0.079588	-2.288996
H	3.643478	-0.888649	-1.936654
H	-1.456752	1.398464	-1.603434
O	1.153001	-2.707555	-1.464854
H	1.203913	-2.498335	-0.527889
O	-1.370791	-1.247142	2.499674
H	-1.301341	-0.371540	2.937498
O	-1.487000	-1.707038	-1.883924
H	-1.989496	-1.559254	-1.050820
O	-2.544868	1.712355	-0.302642
H	-2.762818	0.815966	0.005020
H	-1.981481	2.083051	0.381906
O	-2.830392	-1.034000	0.373645
H	-3.704477	-1.378718	0.568284
H	-2.293151	-1.127386	1.218816
O	-0.890310	1.278446	3.395042
H	-0.337897	1.379307	4.172486
H	-0.344272	1.561427	2.648236

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	1.408361
B1	O5	1.496171
B1	F3	1.366020
B1	F4	1.413959
O5	H7	1.020995
O5	H6	1.057940
H8	O19	0.962594
H9	O17	0.972463
H10	O21	0.958915
O11	H15	0.960076
O11	H12	0.989313
O13	H14	0.973634
O13	H16	0.987907
O17	H18	0.961389
O19	H20	0.981423
O21	H22	0.984076
O23	H25	0.960951
O23	H24	0.972456
O26	H28	1.005815
O26	H27	0.959552
O29	H30	0.959037
O29	H31	0.967448

Total SCF energy

	Value	Units
Total Energy	-1010.55458959	Eh
Nuclear Repulsion	1096.54513272	Eh
Electronic Energy	-2107.09972230	Eh
One Electron Energy	-3585.68760749	Eh
Two Electron Energy	1478.58788519	Eh
Potential Energy	-2014.98898385	Eh
Kinetic Energy	1004.43439426	Eh
Virial Ratio	2.00609318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.23274	13.15299	-1.07975
y	-8.64995	7.26367	-1.38628
z	-5.54033	6.00272	0.46238
μ [Debye]			4.61841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55458959	Eh
Dispersion correction	-0.01321963	Eh
Final Single Point Energy	-1010.45909277	Eh
Nuclear Repulsion	1096.54513272	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF76_orca
B	1.336084	0.743035	0.420377
F	0.440906	1.685895	0.961789
F	2.581206	0.848617	0.972211
F	0.817226	-0.554267	0.637323
O	1.411137	1.017875	-1.047932
H	0.481825	1.066507	-1.551613
H	2.024259	0.381897	-1.559886
H	-0.495493	-1.378292	2.130876
H	0.247160	-2.451311	-1.703776
H	-2.084838	-2.134223	-2.495281
O	2.763012	-0.733961	-2.294465
H	2.232122	-1.544392	-2.093681
O	-0.771484	1.018903	-2.207850
H	-1.014082	0.079444	-2.288947
H	3.643784	-0.887120	-1.944515
H	-1.455233	1.398718	-1.604258
O	1.154878	-2.707097	-1.465920
H	1.206763	-2.499122	-0.528812
O	-1.373389	-1.246271	2.503183
H	-1.303486	-0.370076	2.939908
O	-1.484972	-1.705431	-1.882133
H	-1.987029	-1.557172	-1.048617
O	-2.544289	1.711904	-0.304826
H	-2.761519	0.815335	0.003161
H	-1.981959	2.083290	0.379586
O	-2.829328	-1.031005	0.375507
H	-3.703148	-1.376964	0.568992
H	-2.290419	-1.131490	1.218823
O	-0.890297	1.279382	3.395626
H	-0.335902	1.380242	4.171512
H	-0.346053	1.561006	2.647067

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	1.408352
B1	O5	1.495694
B1	F3	1.366015
B1	F4	1.413956
O5	H7	1.021021
O5	H6	1.058150
H8	O19	0.962675
H9	O17	0.972602
H10	O21	0.958985
O11	H15	0.960043
O11	H12	0.989422
O13	H14	0.973660
O13	H16	0.987975
O17	H18	0.961310
O19	H20	0.981495
O21	H22	0.984272
O23	H25	0.960501
O23	H24	0.972564
O26	H28	1.005834
O26	H27	0.959524
O29	H30	0.958919
O29	H31	0.967396

Total SCF energy

	Value	Units
Total Energy	-1010.55465645	Eh
Nuclear Repulsion	1096.81711278	Eh
Electronic Energy	-2107.37176923	Eh
One Electron Energy	-3586.23383517	Eh
Two Electron Energy	1478.86206594	Eh
Potential Energy	-2014.99155429	Eh
Kinetic Energy	1004.43689784	Eh
Virial Ratio	2.00609073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.19965	13.12609	-1.07356
y	-8.63136	7.23970	-1.39166
z	-5.55259	6.00583	0.45324
μ [Debye]			4.61368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55465645	Eh
Dispersion correction	-0.01322652	Eh
Final Single Point Energy	-1010.45909972	Eh
Nuclear Repulsion	1096.81711278	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF76_orca
B	1.333085	0.740278	0.421413
F	0.438213	1.681558	0.962463
F	2.578538	0.846111	0.973612
F	0.815803	-0.557419	0.637178
O	1.409390	1.017019	-1.046317
H	0.481393	1.064976	-1.551857
H	2.022789	0.382848	-1.558906
H	-0.498620	-1.378907	2.136303
H	0.247830	-2.450662	-1.702553
H	-2.086254	-2.132400	-2.492590
O	2.761297	-0.731658	-2.297940
H	2.231679	-1.542482	-2.095513
O	-0.770697	1.017058	-2.209002
H	-1.011938	0.077602	-2.292875
H	3.643096	-0.883154	-1.951144
H	-1.454941	1.396304	-1.605455
O	1.156188	-2.705782	-1.466000
H	1.210309	-2.501799	-0.528324
O	-1.376550	-1.244350	2.507725
H	-1.304559	-0.369068	2.946159
O	-1.482684	-1.704701	-1.882042
H	-1.983144	-1.555225	-1.047573
O	-2.541002	1.712211	-0.307176
H	-2.759052	0.816429	0.002529
H	-1.982520	2.087688	0.377530
O	-2.827758	-1.027937	0.375291
H	-3.700469	-1.377397	0.567630
H	-2.290059	-1.130526	1.218559
O	-0.890642	1.281036	3.395743
H	-0.334819	1.378033	4.170792
H	-0.346464	1.558197	2.645769

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	1.406961
B1	O5	1.495540
B1	F3	1.366484
B1	F4	1.413560
O5	H7	1.020382
O5	H6	1.057851
H8	O19	0.962715
H9	O17	0.972706
H10	O21	0.959162
O11	H15	0.959577
O11	H12	0.989398
O13	H14	0.973555
O13	H16	0.988072
O17	H18	0.961132
O19	H20	0.981593
O21	H22	0.984450
O23	H25	0.960056
O23	H24	0.972568
O26	H28	1.005358
O26	H27	0.959553
O29	H30	0.958670
O29	H31	0.967165

Total SCF energy

	Value	Units
Total Energy	-1010.55471788	Eh
Nuclear Repulsion	1097.10172622	Eh
Electronic Energy	-2107.65644410	Eh
One Electron Energy	-3586.80834090	Eh
Two Electron Energy	1479.15189680	Eh
Potential Energy	-2014.99994332	Eh
Kinetic Energy	1004.44522544	Eh
Virial Ratio	2.00608245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.17714	13.10039	-1.07675
y	-8.61139	7.21591	-1.39548
z	-5.55894	6.01335	0.45442
μ [Debye]			4.62668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55471788	Eh
Dispersion correction	-0.01323203	Eh
Final Single Point Energy	-1010.45910447	Eh
Nuclear Repulsion	1097.10172622	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF76_orca
B	1.333085	0.740278	0.421413
F	0.438213	1.681558	0.962463
F	2.578538	0.846111	0.973612
F	0.815803	-0.557419	0.637178
O	1.409390	1.017019	-1.046317
H	0.481393	1.064976	-1.551857
H	2.022789	0.382848	-1.558906
H	-0.498620	-1.378907	2.136303
H	0.247830	-2.450662	-1.702553
H	-2.086254	-2.132400	-2.492590
O	2.761297	-0.731658	-2.297940
H	2.231679	-1.542482	-2.095513
O	-0.770697	1.017058	-2.209002
H	-1.011938	0.077602	-2.292875
H	3.643096	-0.883154	-1.951144
H	-1.454941	1.396304	-1.605455
O	1.156188	-2.705782	-1.466000
H	1.210309	-2.501799	-0.528324
O	-1.376550	-1.244350	2.507725
H	-1.304559	-0.369068	2.946159
O	-1.482684	-1.704701	-1.882042
H	-1.983144	-1.555225	-1.047573
O	-2.541002	1.712211	-0.307176
H	-2.759052	0.816429	0.002529
H	-1.982520	2.087688	0.377530
O	-2.827758	-1.027937	0.375291
H	-3.700469	-1.377397	0.567630
H	-2.290059	-1.130526	1.218559
O	-0.890642	1.281036	3.395743
H	-0.334819	1.378033	4.170792
H	-0.346464	1.558197	2.645769

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	1.406961
B1	O5	1.495540
B1	F3	1.366484
B1	F4	1.413560
O5	H7	1.020382
O5	H6	1.057851
H8	O19	0.962715
H9	O17	0.972706
H10	O21	0.959162
O11	H15	0.959577
O11	H12	0.989398
O13	H14	0.973555
O13	H16	0.988072
O17	H18	0.961132
O19	H20	0.981593
O21	H22	0.984450
O23	H25	0.960056
O23	H24	0.972568
O26	H28	1.005358
O26	H27	0.959553
O29	H30	0.958670
O29	H31	0.967165

Total SCF energy

	Value	Units
Total Energy	-1010.55470116	Eh
Nuclear Repulsion	1097.10172622	Eh
Electronic Energy	-2107.65642738	Eh
One Electron Energy	-3586.80744671	Eh
Two Electron Energy	1479.15101933	Eh
Potential Energy	-2014.99886179	Eh
Kinetic Energy	1004.44416063	Eh
Virial Ratio	2.00608350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.17714	13.10035	-1.07679
y	-8.61139	7.21600	-1.39539
z	-5.55894	6.01332	0.45438
μ [Debye]			4.62653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55470116	Eh
Dispersion correction	-0.01323203	Eh
Final Single Point Energy	-1010.45908775	Eh
Nuclear Repulsion	1097.10172622	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