flusilazole_CONF20_water

Title:	flusilazole_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209068
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_CONF20_water
Si	-0.019175	0.442924	1.469385
F	5.036282	-0.492831	-1.604606
F	-4.108184	-3.650638	-0.086673
N	-0.648713	2.418546	-0.427925
N	-1.758472	2.161039	-1.121112
N	-0.103853	2.783112	-2.502220
C	-0.573864	2.207750	1.002158
C	1.563764	0.106416	0.523035
C	-1.312417	-0.812334	0.953058
C	0.271666	0.419256	3.318355
C	1.529834	-0.255839	-0.827050
C	-2.661850	-0.479644	0.818875
C	2.814136	0.265458	1.123806
C	-0.943674	-2.142241	0.731528
C	2.692622	-0.457692	-1.555552
C	-3.613285	-1.428018	0.470210
C	3.991993	0.068086	0.416629
C	-1.876048	-3.108537	0.382498
C	0.327549	2.771772	-1.261322
C	3.904261	-0.291225	-0.913471
C	-3.197286	-2.726830	0.255648
C	-1.381700	2.397232	-2.353325
H	-1.537321	2.469815	1.439937
H	0.144971	2.919918	1.412531
H	0.993986	1.175107	3.629627
H	-0.658810	0.619477	3.852166
H	0.638914	-0.552476	3.652438
H	0.581722	-0.392261	-1.334850
H	-2.995653	0.537045	0.979808
H	2.888840	0.545789	2.167602
H	0.092541	-2.445503	0.827979
H	2.656260	-0.740631	-2.599400
H	-4.655883	-1.158832	0.363374
H	4.956449	0.189647	0.892002
H	-1.579641	-4.134679	0.209559
H	1.321849	3.023442	-0.929054
H	-2.070179	2.301215	-3.178272

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	1.908033
Si1	C9	1.874764
Si1	C8	1.874703
Si1	C10	1.871854
F2	C20	1.341560
F3	C21	1.341768
N4	C7	1.447472
N4	N5	1.333560
N4	C19	1.331318
N5	C22	1.309997
N6	C22	1.343118
N6	C19	1.313798
C7	H24	1.091931
C7	H23	1.090219
C8	C11	1.398252
C8	C13	1.396299
C9	C14	1.397748
C9	C12	1.396301
C10	H26	1.091251
C10	H27	1.091213
C10	H25	1.090847
C11	C15	1.386916
C11	H28	1.084153
C12	C16	1.387879
C12	H29	1.082118
C13	C17	1.387949
C13	H30	1.083363
C14	C18	1.387397
C14	H31	1.083980
C15	C20	1.381321
C15	H32	1.082125
C16	C21	1.380581
C16	H33	1.082075
C17	C20	1.380568
C17	H34	1.082096
C18	C21	1.381109
C18	H35	1.082004
C19	H36	1.078134
C22	H37	1.078777

Solvation input


CPCM Dielectric	-0.02911505Eh
Parameters:
Epsilon	78.3550
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	-1272.29277138	Eh
Nuclear Repulsion	1890.06068786	Eh
Electronic Energy	-3162.35345923	Eh
One Electron Energy	-5498.40023020	Eh
Two Electron Energy	2336.04677097	Eh
Potential Energy	-2540.00768439	Eh
Kinetic Energy	1267.71491301	Eh
Virial Ratio	2.00361111
Dispersion correction	-0.019207355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18715	0.77299	0.58584
y	7.95719	-7.55283	0.40436
z	12.10692	-9.72937	2.37755
μ [Debye]			6.30830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29277138	Eh
Final Single Point Energy	-1272.31197873
CPCM Dielectric	-0.02911505	Eh
Nuclear Repulsion	1890.06068786	Eh
Dispersion correction	-0.019207355	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License