flusilazole_CONF10_water

Title:	flusilazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209075
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_CONF10_water
Si	-0.616129	0.452095	0.827936
F	4.870730	-0.329870	-1.435509
F	-3.731448	-4.670190	0.902397
N	-0.554399	2.624936	-0.879296
N	0.105252	3.426535	-0.042568
N	0.866303	3.687821	-2.136478
C	-1.489997	1.635551	-0.394894
C	1.105723	0.178744	0.146092
C	-1.581561	-1.158739	0.813626
C	-0.567678	1.170302	2.554347
C	2.240544	0.593972	0.842902
C	-2.977923	-1.153042	0.752018
C	1.286532	-0.404110	-1.111259
C	-0.939360	-2.395552	0.903746
C	3.515882	0.426943	0.321241
C	-3.713496	-2.328979	0.780289
C	2.549788	-0.580749	-1.655242
C	-1.652748	-3.585873	0.934823
C	-0.082291	2.778515	-2.112529
C	3.642328	-0.159894	-0.921588
C	-3.030741	-3.526061	0.873008
C	0.937968	4.044056	-0.844056
H	-1.858517	1.082747	-1.259857
H	-2.352617	2.135531	0.049633
H	-0.088317	0.484480	3.254821
H	-0.035102	2.120668	2.587923
H	-1.581862	1.348423	2.917738
H	2.144736	1.057554	1.816942
H	-3.522129	-0.218285	0.679476
H	0.431786	-0.739677	-1.687871
H	0.141930	-2.447458	0.949499
H	4.391093	0.747192	0.871154
H	-4.794332	-2.313425	0.731467
H	2.682144	-1.036920	-2.627482
H	-1.145568	-4.539241	1.004549
H	-0.457959	2.219159	-2.955258
H	1.626839	4.787662	-0.474076

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	1.912989
Si1	C9	1.878044
Si1	C8	1.872006
Si1	C10	1.870472
F2	C20	1.342378
F3	C21	1.341971
N4	C7	1.445293
N4	N5	1.333347
N4	C19	1.329412
N5	C22	1.310394
N6	C22	1.342533
N6	C19	1.314246
C7	H24	1.091649
C7	H23	1.090670
C8	C13	1.397620
C8	C11	1.394911
C9	C12	1.397732
C9	C14	1.396514
C10	H27	1.091947
C10	H25	1.091239
C10	H26	1.089936
C11	C15	1.387990
C11	H28	1.082978
C12	C16	1.387334
C12	H29	1.084063
C13	C17	1.386699
C13	H30	1.084287
C14	C18	1.388075
C14	H31	1.083502
C15	C20	1.380214
C15	H32	1.082108
C16	C21	1.381216
C16	H33	1.082050
C17	C20	1.381670
C17	H34	1.082063
C18	C21	1.380675
C18	H35	1.082129
C19	H36	1.078980
C22	H37	1.079064

Solvation input


CPCM Dielectric	-0.02949729Eh
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	-1272.29229594	Eh
Nuclear Repulsion	1875.31408939	Eh
Electronic Energy	-3147.60638533	Eh
One Electron Energy	-5468.81836646	Eh
Two Electron Energy	2321.21198113	Eh
Potential Energy	-2540.01114060	Eh
Kinetic Energy	1267.71884466	Eh
Virial Ratio	2.00360762
Dispersion correction	-0.018831931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03307	3.62847	-1.40459
y	8.85750	-9.50547	-0.64797
z	5.97260	-5.53975	0.43285
μ [Debye]			4.08281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29229594	Eh
Final Single Point Energy	-1272.31112787
CPCM Dielectric	-0.02949729	Eh
Nuclear Repulsion	1875.31408939	Eh
Dispersion correction	-0.018831931	Eh

Report data

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