flusilazole_CONF25_octanol

Title:	flusilazole_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209113
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_CONF25_octanol
Si	0.412309	0.674612	0.795946
F	5.881007	-1.419973	-0.505849
F	-3.848421	-3.317856	-0.566121
N	-1.360924	2.412839	-0.461403
N	-2.083118	2.775696	0.598153
N	-3.404019	2.506776	-1.187236
C	0.058159	2.163622	-0.350434
C	2.130716	0.041788	0.376802
C	-0.891799	-0.617598	0.397734
C	0.318269	1.177389	2.595808
C	2.993471	-0.395680	1.385241
C	-2.109578	-0.630357	1.082602
C	2.588627	-0.031738	-0.941975
C	-0.708684	-1.556285	-0.619540
C	4.258233	-0.890287	1.101197
C	-3.112688	-1.535082	0.767216
C	3.848157	-0.522855	-1.252508
C	-1.696593	-2.470851	-0.954505
C	-2.158249	2.245429	-1.515072
C	4.660619	-0.944501	-0.218482
C	-2.884605	-2.438869	-0.251362
C	-3.301584	2.825963	0.114174
H	0.555881	3.069608	0.000263
H	0.433746	1.974875	-1.356454
H	1.096104	1.901056	2.845128
H	-0.638480	1.646477	2.824587
H	0.433177	0.322854	3.263888
H	2.687397	-0.355952	2.423632
H	-2.296229	0.074073	1.883671
H	1.962994	0.296778	-1.763645
H	0.223063	-1.592024	-1.171801
H	4.917143	-1.225166	1.891874
H	-4.052355	-1.537049	1.304272
H	4.190454	-0.573950	-2.277973
H	-1.543441	-3.194424	-1.744754
H	-1.795086	1.943477	-2.484658
H	-4.145203	3.104531	0.726507

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	1.912266
Si1	C9	1.878584
Si1	C8	1.878582
Si1	C10	1.871131
F2	C20	1.340895
F3	C21	1.341877
N4	C7	1.445067
N4	N5	1.332625
N4	C19	1.331905
N5	C22	1.312030
N6	C22	1.343890
N6	C19	1.314428
C7	H23	1.091571
C7	H24	1.090306
C8	C13	1.397949
C8	C11	1.397381
C9	C12	1.397209
C9	C14	1.396249
C10	H25	1.091275
C10	H27	1.090763
C10	H26	1.089840
C11	C15	1.387422
C11	H28	1.083289
C12	C16	1.387164
C12	H29	1.082946
C13	C17	1.387099
C13	H30	1.083735
C14	C18	1.387298
C14	H31	1.083708
C15	C20	1.380727
C15	H32	1.082348
C16	C21	1.380708
C16	H33	1.082316
C17	C20	1.380974
C17	H34	1.082292
C18	C21	1.380871
C18	H35	1.082362
C19	H36	1.078499
C22	H37	1.079002

Solvation input


CPCM Dielectric	-0.02586195Eh
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	-1272.30273308	Eh
Nuclear Repulsion	1868.04403411	Eh
Electronic Energy	-3140.34676719	Eh
One Electron Energy	-5454.17314593	Eh
Two Electron Energy	2313.82637874	Eh
Potential Energy	-2539.98932753	Eh
Kinetic Energy	1267.68659445	Eh
Virial Ratio	2.00364139
Dispersion correction	-0.018567222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20576	1.74420	1.53845
y	9.90119	-9.69766	0.20353
z	6.36048	-6.30577	0.05471
μ [Debye]			3.94695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30273308	Eh
Final Single Point Energy	-1272.32130031
CPCM Dielectric	-0.02586195	Eh
Nuclear Repulsion	1868.04403411	Eh
Dispersion correction	-0.018567222	Eh

Report data

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