flusilazole_CONF29_octanol

Title:	flusilazole_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209110
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_CONF29_octanol
Si	-0.626623	0.377316	0.836233
F	4.912801	-0.261428	-1.331317
F	-3.882092	-4.645983	0.570660
N	-0.434442	2.664939	-0.724509
N	0.267063	2.490854	-1.842334
N	0.996792	4.297838	-0.742772
C	-1.423807	1.692520	-0.306449
C	1.115545	0.093218	0.216129
C	-1.641254	-1.195033	0.728106
C	-0.602164	1.052898	2.584215
C	1.366393	-0.705010	-0.902334
C	-2.990888	-1.164041	0.369597
C	2.194776	0.762382	0.795112
C	-1.077786	-2.436328	1.035244
C	2.641657	-0.837688	-1.429077
C	-3.756943	-2.319584	0.313701
C	3.479418	0.652961	0.281767
C	-1.822521	-3.605561	0.986291
C	0.014413	3.737824	-0.072095
C	3.675203	-0.147098	-0.825480
C	-3.152896	-3.521745	0.624049
C	1.110443	3.493789	-1.814410
H	-1.842954	1.247516	-1.208886
H	-2.237745	2.219052	0.194929
H	-1.620696	1.206351	2.947462
H	-0.112203	0.361454	3.272601
H	-0.085745	2.011916	2.660921
H	0.556606	-1.239650	-1.385421
H	-3.475856	-0.226775	0.122715
H	2.050445	1.389097	1.666935
H	-0.033612	-2.509156	1.316773
H	2.827762	-1.460193	-2.294701
H	-4.801217	-2.284013	0.031562
H	4.309378	1.178858	0.735706
H	-1.375962	-4.562459	1.223855
H	-0.405827	4.077221	0.862111
H	1.830841	3.651297	-2.602274

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	1.915982
Si1	C9	1.874420
Si1	C10	1.874153
Si1	C8	1.870933
F2	C20	1.341861
F3	C21	1.341077
N4	C7	1.448867
N4	C19	1.333491
N4	N5	1.331145
N5	C22	1.310705
N6	C22	1.344552
N6	C19	1.314721
C7	H24	1.091380
C7	H23	1.090002
C8	C11	1.396801
C8	C13	1.395615
C9	C14	1.397370
C9	C12	1.396782
C10	H25	1.092201
C10	H27	1.091919
C10	H26	1.091802
C11	C15	1.386131
C11	H28	1.083959
C12	C16	1.387532
C12	H29	1.083795
C13	C17	1.387732
C13	H30	1.083364
C14	C18	1.387131
C14	H31	1.083910
C15	C20	1.381833
C15	H32	1.082337
C16	C21	1.380717
C16	H33	1.082301
C17	C20	1.380008
C17	H34	1.082341
C18	C21	1.381355
C18	H35	1.082361
C19	H36	1.079135
C22	H37	1.079125

Solvation input


CPCM Dielectric	-0.02718505Eh
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	-1272.30077698	Eh
Nuclear Repulsion	1874.41378164	Eh
Electronic Energy	-3146.71455862	Eh
One Electron Energy	-5467.02635494	Eh
Two Electron Energy	2320.31179632	Eh
Potential Energy	-2539.98551593	Eh
Kinetic Energy	1267.68473895	Eh
Virial Ratio	2.00364131
Dispersion correction	-0.018961555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.00798	3.54948	-1.45850
y	9.26806	-9.57903	-0.31097
z	7.66570	-6.38524	1.28046
μ [Debye]			4.99612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30077698	Eh
Final Single Point Energy	-1272.31973853
CPCM Dielectric	-0.02718505	Eh
Nuclear Repulsion	1874.41378164	Eh
Dispersion correction	-0.018961555	Eh

Report data

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