flusilazole_CONF66_water

Title:	flusilazole_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209030
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_CONF66_water
Si	-0.272512	0.371233	0.310905
F	5.500713	-0.885127	-0.668803
F	-3.537117	-4.649136	0.530690
N	-1.024377	2.813782	-0.840477
N	-2.100018	3.336913	-0.252705
N	-0.472642	4.872928	-0.408186
C	-0.951520	1.402534	-1.155365
C	1.537658	-0.001386	0.008897
C	-1.258415	-1.224838	0.357063
C	-0.492574	1.336374	1.898502
C	1.945422	-0.637198	-1.167918
C	-0.660890	-2.484727	0.403858
C	2.519452	0.329368	0.943881
C	-2.655027	-1.164210	0.376207
C	3.276564	-0.940442	-1.407992
C	-1.418485	-3.646963	0.462973
C	3.859443	0.037914	0.726515
C	-3.433806	-2.309240	0.436685
C	-0.063824	3.730225	-0.914051
C	4.209811	-0.594770	-0.448854
C	-2.793979	-3.533413	0.477099
C	-1.720636	4.569179	-0.019464
H	-0.326411	1.279978	-2.041004
H	-1.950278	1.077231	-1.444842
H	-1.547570	1.526410	2.101034
H	-0.098592	0.777266	2.749161
H	0.016693	2.301708	1.873429
H	1.218467	-0.914871	-1.922886
H	0.417958	-2.579816	0.393903
H	2.252242	0.824417	1.869197
H	-3.165280	-0.207842	0.343918
H	3.581262	-1.436467	-2.319830
H	-0.946289	-4.619803	0.495982
H	4.612709	0.297767	1.458378
H	-4.513983	-2.250791	0.450720
H	0.903211	3.533040	-1.348904
H	-2.383098	5.280683	0.447610

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	1.916920
Si1	C9	1.876587
Si1	C8	1.872637
Si1	C10	1.870933
F2	C20	1.341310
F3	C21	1.341627
N4	C7	1.447786
N4	N5	1.332721
N4	C19	1.329640
N5	C22	1.310272
N6	C22	1.341960
N6	C19	1.314839
C7	H23	1.090934
C7	H24	1.089558
C8	C11	1.398364
C8	C13	1.395533
C9	C14	1.398058
C9	C12	1.395187
C10	H27	1.091719
C10	H26	1.091533
C10	H25	1.090940
C11	C15	1.386193
C11	H28	1.084224
C12	C16	1.388610
C12	H29	1.083076
C13	C17	1.388441
C13	H30	1.082906
C14	C18	1.386091
C14	H31	1.084454
C15	C20	1.382167
C15	H32	1.081818
C16	C21	1.380245
C16	H33	1.081886
C17	C20	1.380050
C17	H34	1.081923
C18	C21	1.381887
C18	H35	1.081848
C19	H36	1.078488
C22	H37	1.078542

Solvation input


CPCM Dielectric	-0.02787901Eh
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	-1272.29147502	Eh
Nuclear Repulsion	1836.84423923	Eh
Electronic Energy	-3109.13571425	Eh
One Electron Energy	-5391.30513415	Eh
Two Electron Energy	2282.16941991	Eh
Potential Energy	-2540.01131985	Eh
Kinetic Energy	1267.71984483	Eh
Virial Ratio	2.00360618
Dispersion correction	-0.017665000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.63849	4.04753	0.40904
y	9.63856	-10.61761	-0.97905
z	3.01753	-3.37831	-0.36078
μ [Debye]			2.84864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29147502	Eh
Final Single Point Energy	-1272.30914002
CPCM Dielectric	-0.02787901	Eh
Nuclear Repulsion	1836.84423923	Eh
Dispersion correction	-0.017665000	Eh

Report data

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