flusilazole_CONF9_octanol

Title:	flusilazole_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209077
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_CONF9_octanol
Si	-0.562032	0.424919	0.848005
F	4.929928	-0.372494	-1.395427
F	-3.805540	-4.622536	0.791428
N	-0.559729	2.607075	-0.885055
N	0.151848	3.349055	-0.038819
N	0.631988	3.905250	-2.151141
C	-1.443514	1.570198	-0.406497
C	1.162153	0.127485	0.184353
C	-1.555502	-1.171614	0.838788
C	-0.529998	1.180249	2.559180
C	2.299776	0.471058	0.914740
C	-2.949881	-1.129213	0.934085
C	1.343057	-0.392533	-1.100067
C	-0.950580	-2.425424	0.732936
C	3.575708	0.303339	0.395034
C	-3.717639	-2.284277	0.919335
C	2.606700	-0.567301	-1.643152
C	-1.696802	-3.596206	0.716910
C	-0.262391	2.942131	-2.139228
C	3.701817	-0.211439	-0.879598
C	-3.070636	-3.499591	0.809230
C	0.849792	4.115286	-0.841566
H	-1.771647	0.990099	-1.270208
H	-2.340029	2.025808	0.022134
H	-0.003813	2.135359	2.567521
H	-1.545932	1.364527	2.915764
H	-0.051575	0.517862	3.283282
H	2.206800	0.882474	1.912435
H	-3.467753	-0.180214	1.019769
H	0.487112	-0.675355	-1.702846
H	0.127097	-2.506432	0.655516
H	4.452955	0.572413	0.969133
H	-4.796616	-2.237838	0.990490
H	2.737016	-0.969361	-2.639485
H	-1.218335	-4.563246	0.630335
H	-0.715350	2.468257	-2.995991
H	1.541884	4.852863	-0.465337

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	1.913753
Si1	C9	1.880422
Si1	C8	1.871287
Si1	C10	1.870740
F2	C20	1.341743
F3	C21	1.342165
N4	C7	1.444025
N4	C19	1.331774
N4	N5	1.331537
N5	C22	1.310969
N6	C22	1.344076
N6	C19	1.314402
C7	H24	1.093181
C7	H23	1.090955
C8	C13	1.397455
C8	C11	1.394881
C9	C12	1.398275
C9	C14	1.396128
C10	H26	1.092352
C10	H27	1.091773
C10	H25	1.090493
C11	C15	1.387886
C11	H28	1.083191
C12	C16	1.387027
C12	H29	1.084496
C13	C17	1.386463
C13	H30	1.084423
C14	C18	1.388465
C14	H31	1.083487
C15	C20	1.380430
C15	H32	1.082383
C16	C21	1.381204
C16	H33	1.082317
C17	C20	1.381642
C17	H34	1.082273
C18	C21	1.380318
C18	H35	1.082401
C19	H36	1.078782
C22	H37	1.079148

Solvation input


CPCM Dielectric	-0.02575926Eh
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	-1272.30311312	Eh
Nuclear Repulsion	1866.90161744	Eh
Electronic Energy	-3139.20473056	Eh
One Electron Energy	-5452.00203363	Eh
Two Electron Energy	2312.79730307	Eh
Potential Energy	-2539.99437485	Eh
Kinetic Energy	1267.69126173	Eh
Virial Ratio	2.00363799
Dispersion correction	-0.018425356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.96830	3.70620	-1.26210
y	8.85248	-9.47593	-0.62345
z	6.05482	-5.61917	0.43565
μ [Debye]			3.74549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30311312	Eh
Final Single Point Energy	-1272.32153847
CPCM Dielectric	-0.02575926	Eh
Nuclear Repulsion	1866.90161744	Eh
Dispersion correction	-0.018425356	Eh

Report data

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