flusilazole_CONF56_octanol

Title:	flusilazole_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209086
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_CONF56_octanol
Si	0.303714	0.579065	1.320164
F	5.381999	-0.831947	-1.527899
F	-4.196249	-3.140072	-0.013782
N	-1.028542	2.288666	-0.442749
N	-0.362864	2.028516	-1.566380
N	-2.544033	2.285070	-1.996422
C	-0.361053	2.301929	0.837727
C	1.859644	0.153889	0.366529
C	-1.055557	-0.644824	0.917591
C	0.659754	0.622697	3.158630
C	2.716606	1.140845	-0.123716
C	-1.974076	-1.042915	1.890906
C	2.236640	-1.179668	0.190966
C	-1.234217	-1.126559	-0.382272
C	3.907062	0.821507	-0.760243
C	-3.035920	-1.884465	1.590235
C	3.419712	-1.525491	-0.447126
C	-2.287715	-1.967575	-0.708055
C	-2.325530	2.431879	-0.708326
C	4.234872	-0.511833	-0.910147
C	-3.171864	-2.328457	0.289998
C	-1.311595	2.041047	-2.471801
H	-1.094248	2.604844	1.587252
H	0.409835	3.075151	0.836905
H	-0.210905	0.918387	3.747672
H	0.993823	-0.350579	3.523822
H	1.454923	1.339953	3.376245
H	2.466418	2.189089	-0.017730
H	-1.874184	-0.699224	2.913735
H	1.602239	-1.981245	0.551687
H	-0.542798	-0.847762	-1.168425
H	4.563665	1.596205	-1.134643
H	-3.741915	-2.186407	2.353031
H	3.698440	-2.562776	-0.580500
H	-2.416593	-2.332893	-1.718648
H	-3.059567	2.640935	0.054015
H	-1.101626	1.868563	-3.516335

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	1.908644
Si1	C8	1.873796
Si1	C10	1.873133
Si1	C9	1.872855
F2	C20	1.341637
F3	C21	1.341777
N4	C7	1.444069
N4	N5	1.331673
N4	C19	1.331623
N5	C22	1.311501
N6	C22	1.343293
N6	C19	1.314720
C7	H24	1.091852
C7	H23	1.091385
C8	C13	1.396897
C8	C11	1.395996
C9	C14	1.397724
C9	C12	1.396243
C10	H27	1.092752
C10	H25	1.091994
C10	H26	1.091894
C11	C15	1.387202
C11	H28	1.082886
C12	C16	1.387848
C12	H29	1.083643
C13	C17	1.387953
C13	H30	1.084025
C14	C18	1.386831
C14	H31	1.083432
C15	C20	1.381205
C15	H32	1.082340
C16	C21	1.380661
C16	H33	1.082338
C17	C20	1.380716
C17	H34	1.082330
C18	C21	1.381327
C18	H35	1.082296
C19	H36	1.078739
C22	H37	1.079300

Solvation input


CPCM Dielectric	-0.02658356Eh
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	-1272.30274620	Eh
Nuclear Repulsion	1888.79089089	Eh
Electronic Energy	-3161.09363709	Eh
One Electron Energy	-5496.09499372	Eh
Two Electron Energy	2335.00135663	Eh
Potential Energy	-2540.00040793	Eh
Kinetic Energy	1267.69766173	Eh
Virial Ratio	2.00363264
Dispersion correction	-0.019000119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23234	0.48669	0.25435
y	8.39086	-7.77723	0.61363
z	11.64951	-9.41798	2.23153
μ [Debye]			5.91805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.3027462	Eh
Final Single Point Energy	-1272.32174632
CPCM Dielectric	-0.02658356	Eh
Nuclear Repulsion	1888.79089089	Eh
Dispersion correction	-0.019000119	Eh

Report data

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