flusilazole_CONF54_gas

Title:	flusilazole_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209142
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_CONF54_gas
Si	-0.128366	0.440193	1.419590
F	4.970289	-0.216969	-1.641362
F	-3.947458	-3.962350	0.072611
N	-0.733238	2.447395	-0.446018
N	-1.637629	1.889218	-1.251991
N	-0.138657	3.045173	-2.450344
C	-0.753490	2.193972	0.975117
C	1.477861	0.192980	0.493376
C	-1.348800	-0.890259	0.932398
C	0.154509	0.416867	3.278785
C	2.721288	0.311655	1.115421
C	-0.924900	-2.221872	0.948614
C	1.457797	-0.072281	-0.879254
C	-2.680444	-0.635320	0.604543
C	3.905529	0.172802	0.406768
C	-1.789933	-3.265334	0.661545
C	2.627521	-0.207486	-1.608668
C	-3.564501	-1.663670	0.315625
C	0.160253	3.125914	-1.176134
C	3.835809	-0.083103	-0.948980
C	-3.102940	-2.964769	0.351956
C	-1.244253	2.278117	-2.444181
H	-1.757135	2.395702	1.354295
H	-0.092338	2.920116	1.453090
H	0.551190	-0.546050	3.603848
H	0.849165	1.190374	3.610962
H	-0.785205	0.570193	3.811633
H	2.782027	0.510363	2.179051
H	0.107569	-2.460849	1.179571
H	0.511410	-0.181578	-1.396818
H	-3.042871	0.381717	0.541816
H	4.866909	0.259999	0.895382
H	-1.453876	-4.293695	0.672322
H	2.604591	-0.405287	-2.671866
H	-4.594668	-1.458373	0.056576
H	0.998291	3.652520	-0.745783
H	-1.782142	2.000686	-3.337299

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	1.914178
Si1	C10	1.880736
Si1	C8	1.870549
Si1	C9	1.870005
F2	C20	1.335799
F3	C21	1.336567
N4	C7	1.443696
N4	C19	1.338575
N4	N5	1.333820
N5	C22	1.314269
N6	C22	1.345643
N6	C19	1.311288
C7	H24	1.092184
C7	H23	1.091684
C8	C13	1.398170
C8	C11	1.395398
C9	C12	1.397550
C9	C14	1.394904
C10	H26	1.091422
C10	H27	1.091100
C10	H25	1.090977
C11	C15	1.387046
C11	H28	1.083736
C12	C16	1.385462
C12	H29	1.084640
C13	C17	1.385128
C13	H30	1.084189
C14	C18	1.386555
C14	H31	1.081505
C15	C20	1.381449
C15	H32	1.081942
C16	C21	1.382090
C16	H33	1.081932
C17	C20	1.382252
C17	H34	1.081684
C18	C21	1.381020
C18	H35	1.081895
C19	H36	1.079270
C22	H37	1.078866

Total SCF energy

	Value	Units
Total Energy	-1272.27933075	Eh
Nuclear Repulsion	1888.49404083	Eh
Electronic Energy	-3160.77337158	Eh
One Electron Energy	-5495.09428548	Eh
Two Electron Energy	2334.32091390	Eh
Potential Energy	-2539.95289065	Eh
Kinetic Energy	1267.67355990	Eh
Virial Ratio	2.00363325
Dispersion correction	-0.019107308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85313	1.06301	0.20989
y	8.09865	-7.80608	0.29258
z	11.87863	-10.36468	1.51395
μ [Debye]			3.95549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27933075	Eh
Final Single Point Energy	-1272.29843806
Nuclear Repulsion	1888.49404083	Eh
Dispersion correction	-0.019107308	Eh

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