flusilazole_CONF43_gas

Title:	flusilazole_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209148
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_CONF43_gas
Si	-0.045984	0.583182	1.373648
F	5.152224	-0.594441	-1.344871
F	-4.169947	-3.635333	0.319129
N	-0.756038	2.259220	-0.752862
N	0.134295	2.959086	-1.456568
N	-1.223648	1.825512	-2.832444
C	-0.713856	2.239530	0.692944
C	1.570568	0.182186	0.527186
C	-1.325771	-0.740377	1.010534
C	0.177064	0.787613	3.227864
C	2.768087	0.150345	1.242867
C	-2.671183	-0.525098	1.321609
C	1.630203	-0.060501	-0.849090
C	-0.979603	-1.975897	0.462538
C	3.981312	-0.111276	0.624291
C	-3.638315	-1.490143	1.092818
C	2.830228	-0.323028	-1.487937
C	-1.929199	-2.959035	0.225924
C	-1.558381	1.582691	-1.587636
C	3.990223	-0.342378	-0.736803
C	-3.246714	-2.697668	0.544791
C	-0.183666	2.670900	-2.697220
H	-1.706448	2.469994	1.088698
H	-0.060230	3.056589	0.997106
H	-0.773437	1.025281	3.708335
H	0.542771	-0.131751	3.686683
H	0.875591	1.588398	3.475267
H	2.769609	0.331418	2.310806
H	-2.988445	0.416999	1.756012
H	0.727924	-0.054027	-1.449493
H	0.052755	-2.185228	0.210542
H	4.904904	-0.133688	1.186894
H	-4.677786	-1.313958	1.335120
H	2.867148	-0.505332	-2.553433
H	-1.652311	-3.913653	-0.200947
H	-2.356423	0.938923	-1.250068
H	0.354765	3.089919	-3.532648

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	1.911256
Si1	C10	1.878739
Si1	C9	1.876570
Si1	C8	1.868298
F2	C20	1.335488
F3	C21	1.335102
N4	C7	1.446555
N4	C19	1.341005
N4	N5	1.333307
N5	C22	1.312771
N6	C22	1.347045
N6	C19	1.311699
C7	H23	1.093149
C7	H24	1.089645
C8	C13	1.398781
C8	C11	1.395444
C9	C12	1.397586
C9	C14	1.395221
C10	H25	1.091234
C10	H27	1.091057
C10	H26	1.090636
C11	C15	1.386722
C11	H28	1.083182
C12	C16	1.385280
C12	H29	1.084854
C13	C17	1.384596
C13	H30	1.083805
C14	C18	1.387184
C14	H31	1.083090
C15	C20	1.380603
C15	H32	1.081687
C16	C21	1.382679
C16	H33	1.081782
C17	C20	1.382087
C17	H34	1.081610
C18	C21	1.380520
C18	H35	1.081749
C19	H36	1.079472
C22	H37	1.078622

Total SCF energy

	Value	Units
Total Energy	-1272.27829685	Eh
Nuclear Repulsion	1887.58569629	Eh
Electronic Energy	-3159.86399313	Eh
One Electron Energy	-5492.87215802	Eh
Two Electron Energy	2333.00816489	Eh
Potential Energy	-2539.95551622	Eh
Kinetic Energy	1267.67721937	Eh
Virial Ratio	2.00362953
Dispersion correction	-0.019248604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92219	1.72497	-0.19723
y	8.46897	-8.52054	-0.05157
z	10.84158	-9.23217	1.60941
μ [Debye]			4.12349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27829685	Eh
Final Single Point Energy	-1272.29754545
Nuclear Repulsion	1887.58569629	Eh
Dispersion correction	-0.019248604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License