flusilazole_CONF55_octanol

Title:	flusilazole_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209087
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_CONF55_octanol
Si	0.284992	0.397057	1.397538
F	5.347213	-0.748354	-1.596869
F	-4.215618	-3.069875	-0.503241
N	-0.959346	2.376135	-0.139882
N	-0.274487	2.238203	-1.274012
N	-2.430569	2.645140	-1.713123
C	-0.328027	2.187566	1.145832
C	1.843632	0.067246	0.408269
C	-1.087877	-0.737815	0.813450
C	0.617549	0.180799	3.229677
C	2.181519	-1.238912	0.046236
C	-2.006422	-1.286135	1.710927
C	2.732938	1.087355	0.065534
C	-1.262815	-1.011154	-0.546344
C	3.357799	-1.527231	-0.631280
C	-3.064308	-2.074469	1.279764
C	3.917274	0.824766	-0.606999
C	-2.312398	-1.794316	-1.001886
C	-2.241788	2.612642	-0.412894
C	4.205590	-0.483467	-0.943497
C	-3.196152	-2.310643	-0.074211
C	-1.195783	2.414596	-2.190847
H	-1.074278	2.403809	1.912672
H	0.463572	2.929156	1.273996
H	-0.248979	0.428994	3.846136
H	0.911554	-0.844266	3.463822
H	1.436535	0.830979	3.546924
H	1.519801	-2.062404	0.288911
H	-1.908634	-1.106353	2.775066
H	2.512332	2.117029	0.317648
H	-0.570351	-0.611456	-1.277371
H	3.608079	-2.542670	-0.909905
H	-3.770423	-2.496463	1.983214
H	4.599981	1.622780	-0.868413
H	-2.439425	-1.998806	-2.057160
H	-2.989214	2.751577	0.352406
H	-0.964220	2.371522	-3.244123

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	1.909207
Si1	C8	1.875310
Si1	C10	1.874592
Si1	C9	1.874530
F2	C20	1.341776
F3	C21	1.341570
N4	C7	1.444708
N4	C19	1.332340
N4	N5	1.332032
N5	C22	1.311673
N6	C22	1.343900
N6	C19	1.314264
C7	H24	1.092250
C7	H23	1.091648
C8	C11	1.396884
C8	C13	1.396050
C9	C14	1.397983
C9	C12	1.396368
C10	H27	1.092757
C10	H25	1.092013
C10	H26	1.091797
C11	C15	1.387729
C11	H28	1.083928
C12	C16	1.387982
C12	H29	1.083640
C13	C17	1.387049
C13	H30	1.082801
C14	C18	1.386537
C14	H31	1.083358
C15	C20	1.380461
C15	H32	1.082307
C16	C21	1.380728
C16	H33	1.082367
C17	C20	1.381242
C17	H34	1.082244
C18	C21	1.381375
C18	H35	1.082384
C19	H36	1.078718
C22	H37	1.079290

Solvation input


CPCM Dielectric	-0.02646793Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.30293255	Eh
Nuclear Repulsion	1888.14885464	Eh
Electronic Energy	-3160.45178719	Eh
One Electron Energy	-5494.82849905	Eh
Two Electron Energy	2334.37671186	Eh
Potential Energy	-2539.98923099	Eh
Kinetic Energy	1267.68629845	Eh
Virial Ratio	2.00364178
Dispersion correction	-0.018960937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26737	0.47042	0.20304
y	6.84305	-6.53210	0.31095
z	12.75732	-10.45322	2.30411
μ [Debye]			5.93216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30293255	Eh
Final Single Point Energy	-1272.32189348
CPCM Dielectric	-0.02646793	Eh
Nuclear Repulsion	1888.14885464	Eh
Dispersion correction	-0.018960937	Eh

Report data

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