flusilazole_CONF34_octanol

Title:	flusilazole_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209105
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_CONF34_octanol
Si	-0.590813	0.334245	0.795896
F	4.882268	-0.293070	-1.548543
F	-3.816824	-4.709176	0.556388
N	-0.497037	2.753127	-0.551483
N	0.255598	2.738085	-1.649627
N	0.797372	4.486208	-0.362123
C	-1.431548	1.682704	-0.268348
C	1.131390	0.069050	0.109648
C	-1.602465	-1.239707	0.678943
C	-0.493931	0.941046	2.566965
C	1.360918	-0.779732	-0.974940
C	-1.055550	-2.460970	1.083579
C	2.216516	0.786142	0.617309
C	-2.925381	-1.235973	0.231827
C	2.620874	-0.914265	-1.538559
C	-1.790856	-3.635976	1.046056
C	3.485005	0.675412	0.066685
C	-3.682241	-2.398587	0.185949
C	-0.160950	3.793773	0.212398
C	3.660074	-0.175719	-1.005975
C	-3.095937	-3.578962	0.596180
C	1.013422	3.796370	-1.495938
H	-1.776342	1.290345	-1.225005
H	-2.302771	2.106677	0.234096
H	-1.493831	1.109959	2.971590
H	-0.002151	0.205368	3.206890
H	0.058516	1.877184	2.668797
H	0.548107	-1.357450	-1.399569
H	-0.031077	-2.512047	1.434211
H	2.088549	1.453857	1.460826
H	-3.396788	-0.315935	-0.092722
H	2.791154	-1.577765	-2.376595
H	-1.357607	-4.576719	1.360241
H	4.318361	1.239548	0.465130
H	-4.706695	-2.384460	-0.162841
H	-0.640435	4.012252	1.154123
H	1.747201	4.081154	-2.234084

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	1.912536
Si1	C9	1.874685
Si1	C10	1.874641
Si1	C8	1.872765
F2	C20	1.342352
F3	C21	1.341136
N4	C7	1.448890
N4	C19	1.333946
N4	N5	1.331392
N5	C22	1.310681
N6	C22	1.344653
N6	C19	1.314504
C7	H24	1.091436
C7	H23	1.089964
C8	C11	1.396225
C8	C13	1.396223
C9	C12	1.397973
C9	C14	1.396436
C10	H26	1.092050
C10	H25	1.091812
C10	H27	1.091752
C11	C15	1.386815
C11	H28	1.083849
C12	C16	1.386623
C12	H29	1.084019
C13	C17	1.387268
C13	H30	1.083393
C14	C18	1.388025
C14	H31	1.083525
C15	C20	1.381677
C15	H32	1.082373
C16	C21	1.381621
C16	H33	1.082319
C17	C20	1.380461
C17	H34	1.082354
C18	C21	1.380336
C18	H35	1.082294
C19	H36	1.079113
C22	H37	1.079070

Solvation input


CPCM Dielectric	-0.02724233Eh
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	-1272.30111963	Eh
Nuclear Repulsion	1868.70394768	Eh
Electronic Energy	-3141.00506731	Eh
One Electron Energy	-5455.54238203	Eh
Two Electron Energy	2314.53731472	Eh
Potential Energy	-2539.98076747	Eh
Kinetic Energy	1267.67964784	Eh
Virial Ratio	2.00364561
Dispersion correction	-0.018785798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78097	3.35069	-1.43028
y	8.93301	-9.41926	-0.48624
z	7.84444	-6.67498	1.16946
μ [Debye]			4.85595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30111963	Eh
Final Single Point Energy	-1272.31990543
CPCM Dielectric	-0.02724233	Eh
Nuclear Repulsion	1868.70394768	Eh
Dispersion correction	-0.018785798	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License