flusilazole_CONF43_octanol

Title:	flusilazole_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209095
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_CONF43_octanol
Si	-0.131269	0.493377	1.440205
F	4.815136	-0.300513	-1.835284
F	-4.188582	-3.791518	0.365221
N	-0.537376	2.357545	-0.590783
N	0.566571	2.960658	-1.027061
N	-0.606387	2.151095	-2.751562
C	-0.780634	2.185492	0.826627
C	1.427549	0.139378	0.462738
C	-1.412121	-0.830258	1.070086
C	0.213393	0.615446	3.276692
C	2.677654	0.541138	0.936725
C	-2.773816	-0.536591	0.968514
C	1.366177	-0.426926	-0.812891
C	-1.026521	-2.167386	0.933923
C	3.827121	0.394896	0.173785
C	-3.719186	-1.524453	0.731149
C	2.499697	-0.581144	-1.596492
C	-1.951596	-3.173274	0.697923
C	-1.223958	1.870193	-1.625359
C	3.711510	-0.161028	-1.084905
C	-3.285498	-2.828205	0.598342
C	0.482305	2.816184	-2.327093
H	-1.842619	2.334876	1.027654
H	-0.259948	2.990677	1.345550
H	-0.703347	0.826834	3.831193
H	0.623288	-0.317466	3.668398
H	0.921953	1.413206	3.507992
H	2.774636	0.983821	1.920994
H	-3.129001	0.481260	1.075746
H	0.419060	-0.759315	-1.221068
H	0.018659	-2.445062	1.006813
H	4.792045	0.709852	0.549510
H	-4.771114	-1.282874	0.651128
H	2.440267	-1.017234	-2.585325
H	-1.640897	-4.204513	0.591160
H	-2.154645	1.334536	-1.517407
H	1.233945	3.212054	-2.992463

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	1.913480
Si1	C9	1.878718
Si1	C8	1.873678
Si1	C10	1.872532
F2	C20	1.341833
F3	C21	1.340850
N4	C7	1.448388
N4	C19	1.333887
N4	N5	1.331459
N5	C22	1.310747
N6	C22	1.344532
N6	C19	1.314775
C7	H23	1.091118
C7	H24	1.090283
C8	C13	1.397031
C8	C11	1.396008
C9	C14	1.398263
C9	C12	1.396700
C10	H25	1.092048
C10	H27	1.091777
C10	H26	1.091683
C11	C15	1.387349
C11	H28	1.083586
C12	C16	1.387782
C12	H29	1.083363
C13	C17	1.386608
C13	H30	1.083569
C14	C18	1.386820
C14	H31	1.083890
C15	C20	1.380840
C15	H32	1.082333
C16	C21	1.380396
C16	H33	1.082274
C17	C20	1.380837
C17	H34	1.082357
C18	C21	1.381406
C18	H35	1.082306
C19	H36	1.079241
C22	H37	1.079070

Solvation input


CPCM Dielectric	-0.02672586Eh
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	-1272.30029722	Eh
Nuclear Repulsion	1897.92396267	Eh
Electronic Energy	-3170.22425988	Eh
One Electron Energy	-5514.02367725	Eh
Two Electron Energy	2343.79941737	Eh
Potential Energy	-2539.97904445	Eh
Kinetic Energy	1267.67874723	Eh
Virial Ratio	2.00364568
Dispersion correction	-0.019611507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74518	0.97427	-0.77091
y	7.76326	-7.77332	-0.01007
z	11.40358	-9.28016	2.12342
μ [Debye]			5.74205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30029722	Eh
Final Single Point Energy	-1272.31990872
CPCM Dielectric	-0.02672586	Eh
Nuclear Repulsion	1897.92396267	Eh
Dispersion correction	-0.019611507	Eh

Report data

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