flusilazole_CONF42_water

Title:	flusilazole_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209047
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_CONF42_water
Si	-0.060777	0.325485	1.508077
F	4.775713	-0.188184	-1.978005
F	-4.277394	-3.657500	-0.015516
N	-0.513001	2.409972	-0.280299
N	0.571495	3.040718	-0.729904
N	-0.709712	2.377246	-2.447659
C	-0.676719	2.094410	1.124982
C	1.460673	0.054213	0.450446
C	-1.390058	-0.899988	0.998460
C	0.329951	0.210475	3.334290
C	1.342854	-0.281533	-0.900725
C	-1.047284	-2.202993	0.625938
C	2.740694	0.291654	0.953610
C	-2.746775	-0.568453	1.021712
C	2.450881	-0.363664	-1.729609
C	-2.010004	-3.141253	0.284140
C	3.866701	0.209107	0.146475
C	-3.729079	-1.487898	0.681931
C	-1.256187	2.009939	-1.310014
C	3.695169	-0.113211	-1.185029
C	-3.337275	-2.760604	0.317618
C	0.405962	2.995168	-2.028306
H	-1.719476	2.250950	1.404856
H	-0.098237	2.821119	1.694557
H	0.723834	-0.772414	3.597792
H	1.064366	0.958318	3.638557
H	-0.568286	0.375047	3.932135
H	0.370065	-0.482610	-1.333560
H	-0.007806	-2.507135	0.594593
H	2.880512	0.551893	1.995978
H	-3.068071	0.425279	1.309470
H	2.347854	-0.618912	-2.776078
H	-1.731784	-4.146664	-0.003167
H	4.855287	0.393710	0.545804
H	-4.776460	-1.217310	0.700691
H	-2.186307	1.476071	-1.191615
H	1.122736	3.439812	-2.700762

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	1.911869
Si1	C9	1.878425
Si1	C8	1.872694
Si1	C10	1.871082
F2	C20	1.342389
F3	C21	1.341352
N4	C7	1.449551
N4	N5	1.332710
N4	C19	1.331415
N5	C22	1.309704
N6	C22	1.342540
N6	C19	1.314453
C7	H23	1.090952
C7	H24	1.089570
C8	C11	1.397236
C8	C13	1.395710
C9	C12	1.397887
C9	C14	1.396831
C10	H27	1.091482
C10	H26	1.091427
C10	H25	1.091168
C11	C15	1.386188
C11	H28	1.083557
C12	C16	1.387079
C12	H29	1.083513
C13	C17	1.387866
C13	H30	1.083423
C14	C18	1.387714
C14	H31	1.083300
C15	C20	1.381140
C15	H32	1.082064
C16	C21	1.381182
C16	H33	1.082036
C17	C20	1.380657
C17	H34	1.082056
C18	C21	1.380585
C18	H35	1.081932
C19	H36	1.078961
C22	H37	1.078736

Solvation input


CPCM Dielectric	-0.03029789Eh
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	-1272.29169063	Eh
Nuclear Repulsion	1901.30272268	Eh
Electronic Energy	-3173.59441331	Eh
One Electron Energy	-5520.77218956	Eh
Two Electron Energy	2347.17777625	Eh
Potential Energy	-2540.00538766	Eh
Kinetic Energy	1267.71369704	Eh
Virial Ratio	2.00361122
Dispersion correction	-0.019727144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16741	0.46146	-0.70595
y	6.30638	-6.53270	-0.22632
z	12.40699	-10.14186	2.26513
μ [Debye]			6.05801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29169063	Eh
Final Single Point Energy	-1272.31141777
CPCM Dielectric	-0.03029789	Eh
Nuclear Repulsion	1901.30272268	Eh
Dispersion correction	-0.019727144	Eh

Report data

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