flusilazole_CONF16_octanol

Title:	flusilazole_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209123
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_CONF16_octanol
Si	0.260954	0.546466	1.273370
F	5.502092	-0.854621	-1.274622
F	-4.136176	-3.280514	-0.108470
N	-1.108755	2.308433	-0.435947
N	-0.722971	1.580420	-1.481581
N	-2.566587	2.739972	-1.984769
C	-0.367449	2.285419	0.802960
C	1.879009	0.122061	0.426151
C	-1.085453	-0.685449	0.844819
C	0.540920	0.596410	3.128769
C	2.424723	0.891500	-0.602747
C	-0.860435	-1.789049	0.022824
C	2.605179	-0.992071	0.857905
C	-2.378803	-0.490456	1.335291
C	3.646177	0.574567	-1.179796
C	-1.878647	-2.675263	-0.300040
C	3.823260	-1.335904	0.290030
C	-3.415647	-1.355610	1.019938
C	-2.209186	2.992893	-0.745779
C	4.322156	-0.538127	-0.720922
C	-3.140958	-2.436347	0.204580
C	-1.623251	1.870549	-2.388662
H	-1.028189	2.642676	1.594888
H	0.458496	3.000860	0.754867
H	1.248692	1.383478	3.398599
H	-0.387054	0.790067	3.671157
H	0.943162	-0.345982	3.505848
H	1.895996	1.756864	-0.979207
H	0.125151	-1.972700	-0.387256
H	2.225419	-1.620763	1.655512
H	-2.603692	0.354138	1.977390
H	4.060757	1.181775	-1.974011
H	-1.693470	-3.530255	-0.937320
H	4.373327	-2.203287	0.631129
H	-4.415908	-1.191573	1.399217
H	-2.706390	3.650380	-0.049892
H	-1.597114	1.435926	-3.376061

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	1.907913
Si1	C10	1.877067
Si1	C8	1.875100
Si1	C9	1.874589
F2	C20	1.341268
F3	C21	1.342042
N4	C7	1.443937
N4	C19	1.332453
N4	N5	1.331234
N5	C22	1.310525
N6	C22	1.344957
N6	C19	1.314078
C7	H24	1.093780
C7	H23	1.091494
C8	C13	1.398222
C8	C11	1.395877
C9	C14	1.396903
C9	C12	1.394361
C10	H25	1.092349
C10	H26	1.092165
C10	H27	1.091829
C11	C15	1.387581
C11	H28	1.081725
C12	C16	1.387938
C12	H29	1.083177
C13	C17	1.387236
C13	H30	1.084273
C14	C18	1.386717
C14	H31	1.084530
C15	C20	1.380435
C15	H32	1.082292
C16	C21	1.380272
C16	H33	1.082325
C17	C20	1.381075
C17	H34	1.082255
C18	C21	1.381396
C18	H35	1.082258
C19	H36	1.078777
C22	H37	1.079137

Solvation input


CPCM Dielectric	-0.02635287Eh
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	-1272.30175347	Eh
Nuclear Repulsion	1879.42242280	Eh
Electronic Energy	-3151.72417626	Eh
One Electron Energy	-5477.43256191	Eh
Two Electron Energy	2325.70838565	Eh
Potential Energy	-2539.99758011	Eh
Kinetic Energy	1267.69582665	Eh
Virial Ratio	2.00363331
Dispersion correction	-0.018531361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46037	0.88216	0.42178
y	8.86181	-8.04334	0.81846
z	11.33076	-9.31929	2.01147
μ [Debye]			5.62295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30175347	Eh
Final Single Point Energy	-1272.32028483
CPCM Dielectric	-0.02635287	Eh
Nuclear Repulsion	1879.4224228	Eh
Dispersion correction	-0.018531361	Eh

Report data

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