flusilazole_CONF42_octanol

Title:	flusilazole_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209096
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_CONF42_octanol
Si	-0.029382	0.347448	1.460570
F	4.912674	-0.406351	-1.837921
F	-4.245546	-3.671820	0.037996
N	-0.594735	2.442254	-0.314197
N	0.438187	3.098756	-0.839561
N	-1.010926	2.524614	-2.444135
C	-0.637925	2.121270	1.097666
C	1.516434	0.055674	0.443642
C	-1.356281	-0.879783	0.948272
C	0.313579	0.222044	3.297282
C	1.436408	-0.245787	-0.918835
C	-1.012738	-2.185358	0.586343
C	2.786907	0.190840	1.006047
C	-2.714683	-0.557083	0.993713
C	2.572573	-0.403370	-1.697359
C	-1.976299	-3.134696	0.279179
C	3.939464	0.037087	0.248197
C	-3.697569	-1.486824	0.685686
C	-1.448171	2.098269	-1.280321
C	3.806648	-0.256069	-1.094259
C	-3.305342	-2.763146	0.334111
C	0.144770	3.128379	-2.116714
H	-1.645376	2.303466	1.475979
H	0.007890	2.834536	1.610259
H	0.703230	-0.762556	3.562916
H	1.030902	0.969861	3.640145
H	-0.606074	0.369874	3.867405
H	0.472623	-0.369498	-1.398897
H	0.027866	-2.484476	0.540744
H	2.899160	0.420721	2.058946
H	-3.037193	0.437389	1.279114
H	2.498788	-0.636731	-2.751661
H	-1.697191	-4.143390	0.003370
H	4.919453	0.143068	0.695049
H	-4.746291	-1.222047	0.721786
H	-2.363008	1.556838	-1.095021
H	0.791229	3.607030	-2.835984

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	1.910096
Si1	C9	1.878618
Si1	C8	1.873185
Si1	C10	1.872661
F2	C20	1.341235
F3	C21	1.340655
N4	C7	1.448535
N4	C19	1.334194
N4	N5	1.331890
N5	C22	1.310760
N6	C22	1.344385
N6	C19	1.314312
C7	H23	1.091455
C7	H24	1.090219
C8	C11	1.397722
C8	C13	1.395948
C9	C12	1.397691
C9	C14	1.396945
C10	H27	1.092088
C10	H25	1.091708
C10	H26	1.091484
C11	C15	1.386291
C11	H28	1.083811
C12	C16	1.387098
C12	H29	1.083701
C13	C17	1.387935
C13	H30	1.083532
C14	C18	1.387575
C14	H31	1.083716
C15	C20	1.381437
C15	H32	1.082337
C16	C21	1.381095
C16	H33	1.082329
C17	C20	1.380496
C17	H34	1.082260
C18	C21	1.380741
C18	H35	1.082233
C19	H36	1.079078
C22	H37	1.079058

Solvation input


CPCM Dielectric	-0.02687237Eh
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	-1272.30146456	Eh
Nuclear Repulsion	1887.76818578	Eh
Electronic Energy	-3160.06965034	Eh
One Electron Energy	-5493.64342120	Eh
Two Electron Energy	2333.57377086	Eh
Potential Energy	-2539.97943945	Eh
Kinetic Energy	1267.67797488	Eh
Virial Ratio	2.00364721
Dispersion correction	-0.019213844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28857	0.75814	-0.53043
y	6.65740	-6.92135	-0.26395
z	12.17082	-9.98407	2.18675
μ [Debye]			5.75869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30146456	Eh
Final Single Point Energy	-1272.32067841
CPCM Dielectric	-0.02687237	Eh
Nuclear Repulsion	1887.76818578	Eh
Dispersion correction	-0.019213844	Eh

Report data

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