flusilazole_CONF51_water

Title:	flusilazole_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209039
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_CONF51_water
Si	-0.285286	0.374711	1.398554
F	4.961658	0.016742	-1.465890
F	-4.107878	-3.962775	-0.176988
N	-0.589712	2.433461	-0.447664
N	-1.226679	1.872437	-1.474613
N	0.508413	3.093336	-2.205095
C	-0.920555	2.112856	0.921839
C	1.359906	0.175723	0.522393
C	-1.482823	-0.954508	0.835450
C	-0.072061	0.330087	3.258965
C	1.429844	-0.228294	-0.813896
C	-2.856426	-0.717285	0.755334
C	2.552228	0.523085	1.161072
C	-1.029254	-2.247331	0.560862
C	2.636992	-0.285964	-1.493780
C	-3.750747	-1.722799	0.415978
C	3.772879	0.472595	0.502588
C	-1.902580	-3.269177	0.216555
C	0.446560	3.136984	-0.893613
C	3.787779	0.068537	-0.817435
C	-3.251680	-2.982690	0.151735
C	-0.533954	2.302218	-2.500920
H	-1.992540	2.243186	1.071807
H	-0.432898	2.851671	1.559177
H	0.341315	-0.625476	3.586648
H	0.591037	1.120759	3.614881
H	-1.032765	0.460713	3.760729
H	0.530694	-0.507540	-1.349452
H	-3.257904	0.267352	0.960243
H	2.547207	0.841760	2.196493
H	0.028091	-2.478994	0.613036
H	2.680694	-0.600315	-2.528251
H	-4.813389	-1.528161	0.358081
H	4.691618	0.741719	1.006917
H	-1.540430	-4.266253	0.003338
H	1.115357	3.670974	-0.237906
H	-0.803521	2.036512	-3.510830

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	1.911013
Si1	C9	1.875634
Si1	C8	1.874543
Si1	C10	1.873122
F2	C20	1.342076
F3	C21	1.342274
N4	C7	1.444916
N4	N5	1.332328
N4	C19	1.329539
N5	C22	1.310681
N6	C22	1.341607
N6	C19	1.313665
C7	H24	1.090806
C7	H23	1.090242
C8	C11	1.397780
C8	C13	1.396497
C9	C14	1.397324
C9	C12	1.396237
C10	H27	1.091688
C10	H26	1.091576
C10	H25	1.091493
C11	C15	1.386641
C11	H28	1.083176
C12	C16	1.387815
C12	H29	1.082905
C13	C17	1.387854
C13	H30	1.083363
C14	C18	1.387593
C14	H31	1.083683
C15	C20	1.381095
C15	H32	1.082061
C16	C21	1.380658
C16	H33	1.081871
C17	C20	1.380560
C17	H34	1.082061
C18	C21	1.380705
C18	H35	1.082023
C19	H36	1.078140
C22	H37	1.078510

Solvation input


CPCM Dielectric	-0.03089081Eh
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	-1272.29243821	Eh
Nuclear Repulsion	1896.52612412	Eh
Electronic Energy	-3168.81856233	Eh
One Electron Energy	-5511.55279200	Eh
Two Electron Energy	2342.73422967	Eh
Potential Energy	-2540.01755642	Eh
Kinetic Energy	1267.72511821	Eh
Virial Ratio	2.00360277
Dispersion correction	-0.019378244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68949	1.58429	-0.10519
y	7.48789	-7.05739	0.43050
z	12.03595	-9.60923	2.42671
μ [Debye]			6.27022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29243821	Eh
Final Single Point Energy	-1272.31181645
CPCM Dielectric	-0.03089081	Eh
Nuclear Repulsion	1896.52612412	Eh
Dispersion correction	-0.019378244	Eh

Report data

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