flusilazole_CONF66_gas

Title:	flusilazole_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209136
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF66_gas
Si	-0.504284	0.312461	0.464759
F	5.316425	-0.252172	-0.822166
F	-3.358948	-4.952499	0.318955
N	-0.766450	2.761734	-0.803308
N	-1.493956	3.664406	-0.143080
N	0.460740	4.556702	-0.780337
C	-1.224065	1.396080	-0.934435
C	1.321833	0.107370	0.100918
C	-1.374986	-1.346709	0.400555
C	-0.779756	1.184581	2.099438
C	1.740144	-0.512921	-1.080286
C	-0.676731	-2.555053	0.409158
C	2.307067	0.603187	0.954907
C	-2.770934	-1.405496	0.370919
C	3.081368	-0.640985	-1.401937
C	-1.334431	-3.775872	0.382514
C	3.656585	0.487293	0.655159
C	-3.450213	-2.612481	0.343709
C	0.402510	3.305080	-1.167693
C	4.020906	-0.135005	-0.522247
C	-2.714814	-3.782833	0.348243
C	-0.720570	4.725897	-0.157469
H	-0.934013	1.014084	-1.915403
H	-2.313616	1.417748	-0.918354
H	-1.840406	1.385515	2.254379
H	-0.435226	0.575652	2.936225
H	-0.267287	2.146356	2.141165
H	1.007395	-0.917168	-1.770550
H	0.406123	-2.554215	0.438857
H	2.028125	1.096033	1.878042
H	-3.356944	-0.492958	0.373158
H	3.397097	-1.124026	-2.317000
H	-0.785723	-4.708192	0.389153
H	4.414459	0.876727	1.321533
H	-4.531088	-2.648767	0.320118
H	1.165093	2.761637	-1.704653
H	-1.026665	5.656920	0.293298

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.910513
Si1	C9	1.874857
Si1	C8	1.873271
Si1	C10	1.873140
F2	C20	1.334934
F3	C21	1.335622
N4	C7	1.446242
N4	C19	1.339578
N4	N5	1.334160
N5	C22	1.313429
N6	C22	1.346137
N6	C19	1.311485
C7	H23	1.091947
C7	H24	1.089885
C8	C11	1.398209
C8	C13	1.394926
C9	C14	1.397500
C9	C12	1.395611
C10	H26	1.090737
C10	H27	1.090586
C10	H25	1.090578
C11	C15	1.385186
C11	H28	1.084805
C12	C16	1.386967
C12	H29	1.083262
C13	C17	1.387256
C13	H30	1.082998
C14	C18	1.385270
C14	H31	1.084499
C15	C20	1.382969
C15	H32	1.081829
C16	C21	1.380826
C16	H33	1.081825
C17	C20	1.380677
C17	H34	1.081705
C18	C21	1.382229
C18	H35	1.081741
C19	H36	1.079439
C22	H37	1.078744

Total SCF energy

	Value	Units
Total Energy	-1272.27944411	Eh
Nuclear Repulsion	1850.20730403	Eh
Electronic Energy	-3122.48674813	Eh
One Electron Energy	-5417.95929439	Eh
Two Electron Energy	2295.47254625	Eh
Potential Energy	-2539.95973977	Eh
Kinetic Energy	1267.68029566	Eh
Virial Ratio	2.00362800
Dispersion correction	-0.018234656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16192	4.98292	-0.17900
y	8.73683	-9.68116	-0.94432
z	4.20280	-4.15366	0.04914
μ [Debye]			2.44621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27944411	Eh
Final Single Point Energy	-1272.29767876
Nuclear Repulsion	1850.20730403	Eh
Dispersion correction	-0.018234656	Eh

Report data

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