flusilazole_CONF5_octanol

Title:	flusilazole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209090
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_CONF5_octanol
Si	0.405398	0.757990	0.667361
F	5.865609	-1.405427	-0.549675
F	-3.868785	-3.353154	-0.162595
N	-1.388065	2.354027	-0.726951
N	-2.083805	2.731547	0.344396
N	-3.444926	2.461617	-1.409898
C	0.032260	2.101786	-0.642905
C	2.105979	0.069541	0.261814
C	-0.898845	-0.567979	0.444784
C	0.379044	1.465127	2.399210
C	3.106841	0.889744	-0.266329
C	-0.910514	-1.373241	-0.697376
C	2.426931	-1.267041	0.510405
C	-1.928458	-0.736574	1.371549
C	4.376621	0.405006	-0.544157
C	-1.904379	-2.315937	-0.912966
C	3.689937	-1.775711	0.242315
C	-2.934637	-1.672729	1.178730
C	-2.208343	2.189255	-1.762996
C	4.642049	-0.924875	-0.283166
C	-2.901331	-2.444619	0.034911
C	-3.311418	2.787811	-0.113197
H	0.550931	3.040477	-0.435784
H	0.364949	1.767466	-1.626550
H	-0.583589	1.912970	2.646634
H	0.602473	0.698523	3.143920
H	1.137013	2.244824	2.501310
H	2.910427	1.935215	-0.474761
H	-0.129942	-1.276809	-1.443756
H	1.683076	-1.940797	0.919259
H	-1.963071	-0.130217	2.268339
H	5.143109	1.048698	-0.955963
H	-1.904215	-2.936742	-1.799593
H	3.926135	-2.813880	0.436897
H	-3.728877	-1.796548	1.903555
H	-1.867900	1.877025	-2.737807
H	-4.139426	3.077079	0.515365

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	1.913587
Si1	C8	1.878938
Si1	C9	1.873175
Si1	C10	1.870839
F2	C20	1.341289
F3	C21	1.341794
N4	C7	1.444996
N4	N5	1.332051
N4	C19	1.331689
N5	C22	1.311332
N6	C22	1.343749
N6	C19	1.314533
C7	H23	1.092273
C7	H24	1.090875
C8	C11	1.397638
C8	C13	1.396875
C9	C12	1.397538
C9	C14	1.395500
C10	H27	1.092185
C10	H26	1.091877
C10	H25	1.090158
C11	C15	1.387264
C11	H28	1.083989
C12	C16	1.386695
C12	H29	1.084285
C13	C17	1.387733
C13	H30	1.083711
C14	C18	1.387790
C14	H31	1.083097
C15	C20	1.380997
C15	H32	1.082325
C16	C21	1.381645
C16	H33	1.082361
C17	C20	1.380786
C17	H34	1.082334
C18	C21	1.380306
C18	H35	1.082368
C19	H36	1.078724
C22	H37	1.079057

Solvation input


CPCM Dielectric	-0.02567226Eh
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	-1272.30334140	Eh
Nuclear Repulsion	1867.84965080	Eh
Electronic Energy	-3140.15299220	Eh
One Electron Energy	-5453.84648433	Eh
Two Electron Energy	2313.69349213	Eh
Potential Energy	-2539.99244326	Eh
Kinetic Energy	1267.68910186	Eh
Virial Ratio	2.00363988
Dispersion correction	-0.018505009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01992	1.48036	1.46043
y	10.49612	-10.26747	0.22864
z	5.18551	-5.23027	-0.04476
μ [Debye]			3.75907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.3033414	Eh
Final Single Point Energy	-1272.32184641
CPCM Dielectric	-0.02567226	Eh
Nuclear Repulsion	1867.8496508	Eh
Dispersion correction	-0.018505009	Eh

Report data

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