flusilazole_CONF2_octanol

Title:	flusilazole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209119
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_CONF2_octanol
Si	-0.600029	0.418890	0.829761
F	4.782342	-0.293186	-1.694499
F	-3.703347	-4.709530	0.966699
N	-0.506305	2.646823	-0.793173
N	0.037779	3.488772	0.085278
N	0.967160	3.764011	-1.930646
C	-1.455483	1.639247	-0.373200
C	1.102588	0.127573	0.102013
C	-1.576009	-1.184849	0.833605
C	-0.501326	1.141744	2.553934
C	2.214270	0.835253	0.563047
C	-0.951335	-2.395446	1.146076
C	1.279641	-0.728083	-0.988339
C	-2.948089	-1.210931	0.572524
C	3.459617	0.702621	-0.034294
C	-1.656628	-3.588862	1.194342
C	2.515013	-0.881003	-1.599707
C	-3.676135	-2.391785	0.615242
C	0.062249	2.811797	-1.986419
C	3.582999	-0.155460	-1.108695
C	-3.011190	-3.561323	0.925859
C	0.913553	4.140586	-0.641925
H	-1.795281	1.116316	-1.268439
H	-2.328830	2.129959	0.060868
H	0.105019	0.518702	3.215715
H	-0.079939	2.148334	2.551345
H	-1.499398	1.207060	2.993666
H	2.122393	1.510899	1.404542
H	0.111745	-2.423708	1.355489
H	0.443338	-1.296330	-1.379374
H	-3.480723	-0.299267	0.327510
H	4.315581	1.256992	0.328525
H	-1.161575	-4.521020	1.434306
H	2.644444	-1.548506	-2.441922
H	-4.738549	-2.401000	0.408639
H	-0.212510	2.230798	-2.852794
H	1.530797	4.921099	-0.223779

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	1.915251
Si1	C9	1.877373
Si1	C8	1.874403
Si1	C10	1.872173
F2	C20	1.341849
F3	C21	1.341316
N4	C7	1.446556
N4	N5	1.332885
N4	C19	1.332031
N5	C22	1.311742
N6	C22	1.343683
N6	C19	1.314795
C7	H24	1.091764
C7	H23	1.091042
C8	C13	1.397270
C8	C11	1.396138
C9	C12	1.397641
C9	C14	1.396942
C10	H25	1.092607
C10	H27	1.092602
C10	H26	1.091237
C11	C15	1.387551
C11	H28	1.083076
C12	C16	1.387087
C12	H29	1.083878
C13	C17	1.386831
C13	H30	1.084074
C14	C18	1.387909
C14	H31	1.083911
C15	C20	1.380530
C15	H32	1.082423
C16	C21	1.381188
C16	H33	1.082395
C17	C20	1.381340
C17	H34	1.082423
C18	C21	1.380744
C18	H35	1.082355
C19	H36	1.078730
C22	H37	1.079369

Solvation input


CPCM Dielectric	-0.02539555Eh
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	-1272.30240849	Eh
Nuclear Repulsion	1876.23614307	Eh
Electronic Energy	-3148.53855156	Eh
One Electron Energy	-5470.61252218	Eh
Two Electron Energy	2322.07397062	Eh
Potential Energy	-2539.98074754	Eh
Kinetic Energy	1267.67833905	Eh
Virial Ratio	2.00364767
Dispersion correction	-0.019011264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.69170	3.38791	-1.30379
y	8.79834	-9.49359	-0.69525
z	6.16932	-5.80511	0.36421
μ [Debye]			3.86812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30240849	Eh
Final Single Point Energy	-1272.32141975
CPCM Dielectric	-0.02539555	Eh
Nuclear Repulsion	1876.23614307	Eh
Dispersion correction	-0.019011264	Eh

Report data

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