/9H2O/9Agua-BF3/gas CONF83

Title:	/9H2O/9Agua-BF3/gas CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498159
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 CONF83_orca
B	-0.105874	-1.490030	-1.141852
F	1.277641	-1.535767	-1.080119
F	-0.496946	-0.180189	-1.575052
F	-0.640419	-2.419713	-1.983853
O	-0.639012	-1.729247	0.239990
H	-1.661637	-1.765852	0.302977
H	-0.274747	-1.150908	1.025527
H	-2.606618	1.419677	0.485963
H	1.155843	2.359813	-2.559679
H	2.769430	1.105493	-1.055590
O	0.074000	-0.296115	2.152483
H	-0.540421	0.462009	2.166863
O	-3.160059	-1.590778	0.377126
H	-3.613297	-2.084316	-0.310101
H	0.968759	0.097449	2.116893
H	-3.286888	-0.628716	0.171896
O	1.166914	1.990201	-1.674797
H	0.568695	1.223067	-1.690581
O	-3.100096	0.988624	-0.238160
H	-2.472694	0.938137	-0.964297
O	3.307672	0.504706	-0.515286
H	2.949680	-0.366791	-0.719837
O	2.412613	1.125656	1.863754
H	3.107559	1.136723	2.524565
H	2.834049	0.860426	1.000376
O	0.703446	3.180508	0.913775
H	1.393388	2.654314	1.352906
H	0.822598	2.990470	-0.029318
O	-1.465058	2.004955	1.766451
H	-1.852049	2.508659	2.485427
H	-0.689209	2.535064	1.426202

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	1.385647
B1	F3	1.433975
B1	O5	1.500316
B1	F4	1.363457
O5	H6	1.025217
O5	H7	1.041265
H8	O19	0.976566
H9	O17	0.959037
H10	O21	0.970865
O11	H15	0.978137
O11	H12	0.975947
O13	H16	0.991851
O13	H14	0.959836
O17	H18	0.972939
O19	H20	0.960967
O21	H22	0.964109
O23	H24	0.959033
O23	H25	0.996683
O26	H28	0.969400
O26	H27	0.972490
O29	H31	0.999363
O29	H30	0.959378

Total SCF energy

	Value	Units
Total Energy	-1010.56321023	Eh
Nuclear Repulsion	1093.27331104	Eh
Electronic Energy	-2103.83652127	Eh
One Electron Energy	-3579.06443794	Eh
Two Electron Energy	1475.22791668	Eh
Potential Energy	-2014.99258196	Eh
Kinetic Energy	1004.42937173	Eh
Virial Ratio	2.00610679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13109	0.05419	0.18527
y	17.37086	-15.62048	1.75038
z	13.33767	-12.92909	0.40859
μ [Debye]			4.59292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56321023	Eh
Dispersion correction	-0.01333067	Eh
Final Single Point Energy	-1010.46456739	Eh
Nuclear Repulsion	1093.27331104	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF83_orca
B	-0.106295	-1.489858	-1.141873
F	1.277238	-1.535841	-1.081083
F	-0.497457	-0.179968	-1.574887
F	-0.641486	-2.419401	-1.983645
O	-0.638824	-1.729063	0.240211
H	-1.661512	-1.765573	0.303873
H	-0.274131	-1.151032	1.025721
H	-2.606446	1.416802	0.487298
H	1.156856	2.359436	-2.559871
H	2.768586	1.105221	-1.055338
O	0.074173	-0.296077	2.152648
H	-0.540616	0.461784	2.166727
O	-3.160213	-1.590605	0.376817
H	-3.612800	-2.084910	-0.310503
H	0.968769	0.097825	2.116072
H	-3.287761	-0.628685	0.171158
O	1.165793	1.991177	-1.674174
H	0.570727	1.221502	-1.691123
O	-3.100750	0.988989	-0.238214
H	-2.473388	0.939081	-0.964489
O	3.307852	0.505176	-0.515291
H	2.950342	-0.366722	-0.719128
O	2.412878	1.125890	1.863945
H	3.108090	1.136788	2.524538
H	2.833821	0.860177	1.000484
O	0.703505	3.180623	0.913924
H	1.393398	2.654299	1.353076
H	0.823048	2.990985	-0.029198
O	-1.464864	2.005138	1.766242
H	-1.851840	2.508924	2.485216
H	-0.689431	2.535441	1.425510

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	1.385631
B1	F3	1.433988
B1	O5	1.500321
B1	F4	1.363473
O5	H6	1.025318
O5	H7	1.041224
H8	O19	0.976590
H9	O17	0.959246
H10	O21	0.970831
O11	H15	0.978161
O11	H12	0.975970
O13	H16	0.991894
O13	H14	0.959990
O17	H18	0.973032
O19	H20	0.961015
O21	H22	0.964142
O23	H24	0.959073
O23	H25	0.996675
O26	H28	0.969398
O26	H27	0.972535
O29	H31	0.999308
O29	H30	0.959414

Total SCF energy

	Value	Units
Total Energy	-1010.56319537	Eh
Nuclear Repulsion	1093.24348931	Eh
Electronic Energy	-2103.80668468	Eh
One Electron Energy	-3579.00342377	Eh
Two Electron Energy	1475.19673909	Eh
Potential Energy	-2014.99116757	Eh
Kinetic Energy	1004.42797219	Eh
Virial Ratio	2.00610818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13940	0.05057	0.18996
y	17.36419	-15.61959	1.74460
z	13.33805	-12.93016	0.40789
μ [Debye]			4.57953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56319537	Eh
Dispersion correction	-0.01333056	Eh
Final Single Point Energy	-1010.46455994	Eh
Nuclear Repulsion	1093.24348931	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF83_orca
B	-0.106333	-1.489802	-1.141971
F	1.277211	-1.535619	-1.081307
F	-0.497605	-0.179992	-1.575068
F	-0.641518	-2.419498	-1.983586
O	-0.638735	-1.728910	0.240173
H	-1.661431	-1.765463	0.303795
H	-0.274065	-1.150792	1.025630
H	-2.606238	1.417521	0.486827
H	1.157191	2.359420	-2.559705
H	2.769015	1.105059	-1.055185
O	0.074237	-0.296049	2.152718
H	-0.540462	0.461880	2.166963
O	-3.160139	-1.590818	0.376913
H	-3.612373	-2.085174	-0.310603
H	0.968874	0.097791	2.116458
H	-3.287759	-0.628914	0.171221
O	1.166761	1.990286	-1.674386
H	0.568757	1.222888	-1.690682
O	-3.100940	0.988768	-0.237844
H	-2.474437	0.939396	-0.964901
O	3.307988	0.504753	-0.515142
H	2.950292	-0.367015	-0.719156
O	2.412926	1.125682	1.863995
H	3.108018	1.136787	2.524713
H	2.834275	0.860907	1.000473
O	0.703525	3.180491	0.913726
H	1.393451	2.654331	1.353023
H	0.822983	2.990541	-0.029358
O	-1.464847	2.004965	1.766216
H	-1.852026	2.508818	2.485030
H	-0.689330	2.535284	1.425650

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	1.385631
B1	F3	1.433970
B1	O5	1.500315
B1	F4	1.363478
O5	H6	1.025325
O5	H7	1.041224
H8	O19	0.976579
H9	O17	0.959240
H10	O21	0.970827
O11	H15	0.978162
O11	H12	0.975968
O13	H16	0.991895
O13	H14	0.959990
O17	H18	0.973023
O19	H20	0.961018
O21	H22	0.964130
O23	H24	0.959075
O23	H25	0.996650
O26	H28	0.969411
O26	H27	0.972535
O29	H31	0.999325
O29	H30	0.959411

Total SCF energy

	Value	Units
Total Energy	-1010.56318639	Eh
Nuclear Repulsion	1093.24449703	Eh
Electronic Energy	-2103.80768342	Eh
One Electron Energy	-3579.00769538	Eh
Two Electron Energy	1475.20001195	Eh
Potential Energy	-2014.99094741	Eh
Kinetic Energy	1004.42776102	Eh
Virial Ratio	2.00610838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13788	0.04938	0.18726
y	17.36752	-15.61802	1.74951
z	13.33880	-12.93092	0.40787
μ [Debye]			4.59088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56318639	Eh
Dispersion correction	-0.01333017	Eh
Final Single Point Energy	-1010.46455343	Eh
Nuclear Repulsion	1093.24449703	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF83_orca
B	-0.106361	-1.489721	-1.142047
F	1.277167	-1.535612	-1.081229
F	-0.497492	-0.179910	-1.575204
F	-0.641545	-2.419480	-1.983599
O	-0.638798	-1.728743	0.240090
H	-1.661474	-1.765269	0.303432
H	-0.274204	-1.150590	1.025593
H	-2.606834	1.418676	0.486455
H	1.157502	2.358965	-2.559806
H	2.768633	1.105166	-1.055054
O	0.074447	-0.295942	2.152737
H	-0.540162	0.462039	2.167180
O	-3.160045	-1.590888	0.377062
H	-3.612181	-2.085118	-0.310519
H	0.969109	0.097871	2.116925
H	-3.287503	-0.628974	0.171400
O	1.166069	1.990791	-1.674175
H	0.569820	1.222072	-1.690959
O	-3.101186	0.988827	-0.237812
H	-2.474519	0.939153	-0.964667
O	3.307828	0.504901	-0.515154
H	2.950713	-0.366982	-0.719603
O	2.413044	1.126034	1.863927
H	3.108074	1.136619	2.524694
H	2.834122	0.859984	1.000678
O	0.703383	3.180504	0.913784
H	1.393423	2.654409	1.352928
H	0.822747	2.990736	-0.029358
O	-1.465051	2.004654	1.766168
H	-1.852147	2.508520	2.484994
H	-0.689316	2.534831	1.425781

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	1.385624
B1	F3	1.433950
B1	O5	1.500308
B1	F4	1.363482
O5	H6	1.025287
O5	H7	1.041251
H8	O19	0.976584
H9	O17	0.959149
H10	O21	0.970846
O11	H15	0.978157
O11	H12	0.975955
O13	H16	0.991877
O13	H14	0.959926
O17	H18	0.972997
O19	H20	0.960988
O21	H22	0.964111
O23	H24	0.959058
O23	H25	0.996638
O26	H28	0.969421
O26	H27	0.972511
O29	H31	0.999358
O29	H30	0.959393

Total SCF energy

	Value	Units
Total Energy	-1010.56320107	Eh
Nuclear Repulsion	1093.24668421	Eh
Electronic Energy	-2103.80988528	Eh
One Electron Energy	-3579.01162561	Eh
Two Electron Energy	1475.20174033	Eh
Potential Energy	-2014.99170212	Eh
Kinetic Energy	1004.42850105	Eh
Virial Ratio	2.00610765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13977	0.04996	0.18973
y	17.36527	-15.61843	1.74684
z	13.33872	-12.93141	0.40731
μ [Debye]			4.58466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56320107	Eh
Dispersion correction	-0.01333003	Eh
Final Single Point Energy	-1010.46456754	Eh
Nuclear Repulsion	1093.24668421	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF83_orca
B	-0.106488	-1.489588	-1.142012
F	1.277054	-1.535534	-1.081488
F	-0.497686	-0.179773	-1.575092
F	-0.641862	-2.419309	-1.983498
O	-0.638728	-1.728660	0.240196
H	-1.661407	-1.765171	0.303707
H	-0.274024	-1.150658	1.025743
H	-2.607036	1.417116	0.487276
H	1.157248	2.359166	-2.559652
H	2.768759	1.104864	-1.055145
O	0.074569	-0.295971	2.152887
H	-0.540181	0.461909	2.166987
O	-3.159998	-1.590762	0.376766
H	-3.612004	-2.085209	-0.310759
H	0.969153	0.097965	2.116542
H	-3.287758	-0.628893	0.171063
O	1.166503	1.990464	-1.674233
H	0.569797	1.222085	-1.690854
O	-3.101612	0.989157	-0.237979
H	-2.474660	0.939777	-0.964603
O	3.308016	0.504738	-0.515151
H	2.950505	-0.367142	-0.718940
O	2.413160	1.125845	1.864058
H	3.108259	1.136911	2.524746
H	2.834447	0.860758	1.000605
O	0.703394	3.180430	0.913669
H	1.393281	2.654316	1.353031
H	0.822997	2.990589	-0.029421
O	-1.464961	2.004623	1.766045
H	-1.851999	2.508582	2.484844
H	-0.689473	2.534897	1.425289

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	1.385627
B1	F3	1.433949
B1	O5	1.500311
B1	F4	1.363490
O5	H6	1.025299
O5	H7	1.041239
H8	O19	0.976601
H9	O17	0.959163
H10	O21	0.970846
O11	H15	0.978155
O11	H12	0.975960
O13	H16	0.991881
O13	H14	0.959936
O17	H18	0.973006
O19	H20	0.960984
O21	H22	0.964116
O23	H24	0.959059
O23	H25	0.996647
O26	H28	0.969414
O26	H27	0.972512
O29	H31	0.999343
O29	H30	0.959398

Total SCF energy

	Value	Units
Total Energy	-1010.56318835	Eh
Nuclear Repulsion	1093.24290839	Eh
Electronic Energy	-2103.80609674	Eh
One Electron Energy	-3579.00240112	Eh
Two Electron Energy	1475.19630438	Eh
Potential Energy	-2014.99137744	Eh
Kinetic Energy	1004.42818910	Eh
Virial Ratio	2.00610795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14071	0.04823	0.18894
y	17.36434	-15.61725	1.74708
z	13.33943	-12.93123	0.40820
μ [Debye]			4.58555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56318835	Eh
Dispersion correction	-0.01333026	Eh
Final Single Point Energy	-1010.46455555	Eh
Nuclear Repulsion	1093.24290839	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF83_orca
B	-0.106522	-1.489454	-1.142060
F	1.277033	-1.535269	-1.081719
F	-0.497941	-0.179708	-1.575149
F	-0.641910	-2.419264	-1.983438
O	-0.638587	-1.728541	0.240220
H	-1.661274	-1.765202	0.303917
H	-0.273822	-1.150530	1.025707
H	-2.606710	1.417755	0.486663
H	1.157780	2.358941	-2.559656
H	2.768874	1.104896	-1.054967
O	0.074670	-0.295941	2.152894
H	-0.540152	0.461891	2.167074
O	-3.159910	-1.591027	0.376752
H	-3.611820	-2.085132	-0.311128
H	0.969248	0.098033	2.116543
H	-3.287831	-0.629046	0.171684
O	1.166783	1.990190	-1.674206
H	0.569155	1.222502	-1.690694
O	-3.101824	0.988749	-0.237591
H	-2.475915	0.939779	-0.965169
O	3.308079	0.504728	-0.514974
H	2.950760	-0.367152	-0.719134
O	2.413254	1.126094	1.864180
H	3.108426	1.136817	2.524808
H	2.834170	0.860072	1.000825
O	0.703388	3.180384	0.913571
H	1.393471	2.654485	1.352896
H	0.822877	2.990399	-0.029502
O	-1.464928	2.004644	1.765936
H	-1.852187	2.508391	2.484779
H	-0.689371	2.535034	1.425569

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	1.385628
B1	F3	1.433949
B1	O5	1.500318
B1	F4	1.363490
O5	H6	1.025324
O5	H7	1.041220
H8	O19	0.976590
H9	O17	0.959208
H10	O21	0.970843
O11	H15	0.978165
O11	H12	0.975970
O13	H16	0.991879
O13	H14	0.959969
O17	H18	0.973024
O19	H20	0.961005
O21	H22	0.964123
O23	H24	0.959066
O23	H25	0.996654
O26	H28	0.969411
O26	H27	0.972518
O29	H31	0.999326
O29	H30	0.959409

Total SCF energy

	Value	Units
Total Energy	-1010.56318838	Eh
Nuclear Repulsion	1093.24345688	Eh
Electronic Energy	-2103.80664525	Eh
One Electron Energy	-3579.00587567	Eh
Two Electron Energy	1475.19923041	Eh
Potential Energy	-2014.99121924	Eh
Kinetic Energy	1004.42803086	Eh
Virial Ratio	2.00610811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14069	0.04737	0.18806
y	17.36399	-15.61582	1.74817
z	13.33926	-12.93194	0.40732
μ [Debye]			4.58749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56318838	Eh
Dispersion correction	-0.01332997	Eh
Final Single Point Energy	-1010.46455844	Eh
Nuclear Repulsion	1093.24345688	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF83_orca
B	-0.106522	-1.489454	-1.142060
F	1.277033	-1.535269	-1.081719
F	-0.497941	-0.179708	-1.575149
F	-0.641910	-2.419264	-1.983438
O	-0.638587	-1.728541	0.240220
H	-1.661274	-1.765202	0.303917
H	-0.273822	-1.150530	1.025707
H	-2.606710	1.417755	0.486663
H	1.157780	2.358941	-2.559656
H	2.768874	1.104896	-1.054967
O	0.074670	-0.295941	2.152894
H	-0.540152	0.461891	2.167074
O	-3.159910	-1.591027	0.376752
H	-3.611820	-2.085132	-0.311128
H	0.969248	0.098033	2.116543
H	-3.287831	-0.629046	0.171684
O	1.166783	1.990190	-1.674206
H	0.569155	1.222502	-1.690694
O	-3.101824	0.988749	-0.237591
H	-2.475915	0.939779	-0.965169
O	3.308079	0.504728	-0.514974
H	2.950760	-0.367152	-0.719134
O	2.413254	1.126094	1.864180
H	3.108426	1.136817	2.524808
H	2.834170	0.860072	1.000825
O	0.703388	3.180384	0.913571
H	1.393471	2.654485	1.352896
H	0.822877	2.990399	-0.029502
O	-1.464928	2.004644	1.765936
H	-1.852187	2.508391	2.484779
H	-0.689371	2.535034	1.425569

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	1.385628
B1	F3	1.433949
B1	O5	1.500318
B1	F4	1.363490
O5	H6	1.025324
O5	H7	1.041220
H8	O19	0.976590
H9	O17	0.959208
H10	O21	0.970843
O11	H15	0.978165
O11	H12	0.975970
O13	H16	0.991879
O13	H14	0.959969
O17	H18	0.973024
O19	H20	0.961005
O21	H22	0.964123
O23	H24	0.959066
O23	H25	0.996654
O26	H28	0.969411
O26	H27	0.972518
O29	H31	0.999326
O29	H30	0.959409

Total SCF energy

	Value	Units
Total Energy	-1010.56319060	Eh
Nuclear Repulsion	1093.24345688	Eh
Electronic Energy	-2103.80664748	Eh
One Electron Energy	-3579.00582401	Eh
Two Electron Energy	1475.19917654	Eh
Potential Energy	-2014.99120952	Eh
Kinetic Energy	1004.42801892	Eh
Virial Ratio	2.00610812

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14069	0.04742	0.18811
y	17.36399	-15.61584	1.74815
z	13.33926	-12.93193	0.40733
μ [Debye]			4.58745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5631906	Eh
Dispersion correction	-0.01332997	Eh
Final Single Point Energy	-1010.46456067	Eh
Nuclear Repulsion	1093.24345688	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