flusilazole_CONF54_water

Title:	flusilazole_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209037
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_water
Si	-0.208652	0.409840	1.412477
F	4.832112	-0.016891	-1.792084
F	-4.074769	-4.009420	0.217677
N	-0.574743	2.430741	-0.464896
N	-1.222663	1.844103	-1.472250
N	0.494894	3.061071	-2.251644
C	-0.879092	2.130881	0.916360
C	1.381174	0.189291	0.443068
C	-1.425202	-0.945735	0.963307
C	0.094279	0.418256	3.261588
C	2.607813	0.595807	0.972345
C	-0.975859	-2.245222	0.713367
C	1.363856	-0.290341	-0.869509
C	-2.803559	-0.721337	0.951588
C	3.778440	0.529978	0.229679
C	-1.857703	-3.285492	0.458034
C	2.519776	-0.366717	-1.631331
C	-3.706262	-1.745355	0.702683
C	0.451846	3.131599	-0.939806
C	3.707271	0.049461	-1.062749
C	-3.211081	-3.011394	0.459751
C	-0.546467	2.256216	-2.517973
H	-1.951262	2.246680	1.080851
H	-0.393784	2.890178	1.531811
H	0.528986	-0.525188	3.596008
H	0.762379	1.223745	3.570903
H	-0.846891	0.552064	3.798585
H	2.668744	0.975196	1.985369
H	0.085031	-2.466098	0.712679
H	0.434587	-0.614326	-1.321447
H	-3.202013	0.267614	1.142641
H	4.725033	0.846347	0.647626
H	-1.498753	-4.287489	0.263096
H	2.495968	-0.739636	-2.646866
H	-4.772617	-1.561603	0.698242
H	1.126302	3.682739	-0.303626
H	-0.827380	1.966852	-3.518756

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	1.912486
Si1	C9	1.875988
Si1	C8	1.875085
Si1	C10	1.873779
F2	C20	1.342237
F3	C21	1.341869
N4	C7	1.445826
N4	N5	1.333682
N4	C19	1.330649
N5	C22	1.311722
N6	C22	1.342816
N6	C19	1.314438
C7	H24	1.091254
C7	H23	1.090878
C8	C13	1.397571
C8	C11	1.396436
C9	C12	1.397514
C9	C14	1.396553
C10	H27	1.091820
C10	H25	1.091281
C10	H26	1.091259
C11	C15	1.387895
C11	H28	1.083451
C12	C16	1.387446
C12	H29	1.083639
C13	C17	1.386491
C13	H30	1.082938
C14	C18	1.387602
C14	H31	1.083186
C15	C20	1.380700
C15	H32	1.082039
C16	C21	1.380856
C16	H33	1.082055
C17	C20	1.380809
C17	H34	1.082103
C18	C21	1.380969
C18	H35	1.082080
C19	H36	1.078597
C22	H37	1.078986

Solvation input


CPCM Dielectric	-0.03118223Eh
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	-1272.29228797	Eh
Nuclear Repulsion	1897.64684154	Eh
Electronic Energy	-3169.93912950	Eh
One Electron Energy	-5513.80353045	Eh
Two Electron Energy	2343.86440095	Eh
Potential Energy	-2539.99317952	Eh
Kinetic Energy	1267.70089156	Eh
Virial Ratio	2.00362183
Dispersion correction	-0.019451817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15194	1.11549	-0.03645
y	7.83224	-7.34578	0.48646
z	11.93419	-9.51442	2.41976
μ [Debye]			6.27429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29228797	Eh
Final Single Point Energy	-1272.31173978
CPCM Dielectric	-0.03118223	Eh
Nuclear Repulsion	1897.64684154	Eh
Dispersion correction	-0.019451817	Eh

Report data

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