flusilazole_CONF39_octanol

Title:	flusilazole_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209100
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_CONF39_octanol
Si	0.018208	0.384732	1.469763
F	5.008476	-0.446048	-1.735649
F	-4.300280	-3.510953	0.001635
N	-0.651082	2.366055	-0.393264
N	0.351177	2.976704	-1.023503
N	-1.194272	2.305654	-2.495444
C	-0.609185	2.136924	1.036843
C	1.573708	0.063591	0.477872
C	-1.322134	-0.839316	0.983375
C	0.348769	0.339913	3.312201
C	1.519024	-0.170835	-0.899363
C	-2.667088	-0.549924	1.232774
C	2.833208	0.115536	1.077778
C	-1.022752	-2.073731	0.402906
C	2.667600	-0.345516	-1.654970
C	-3.678923	-1.440713	0.907968
C	3.998517	-0.054868	0.343052
C	-2.016880	-2.983056	0.069428
C	-1.563916	1.965618	-1.280348
C	3.889992	-0.281110	-1.014252
C	-3.330211	-2.644235	0.326388
C	-0.017204	2.919320	-2.280246
H	-1.597774	2.331401	1.456896
H	0.054836	2.886610	1.467442
H	-0.572185	0.518900	3.871406
H	0.734621	-0.630771	3.628949
H	1.065974	1.102998	3.620710
H	0.564985	-0.227249	-1.410961
H	-2.953278	0.389806	1.691410
H	2.927031	0.292947	2.142411
H	0.005267	-2.347180	0.197906
H	2.612569	-0.525521	-2.720783
H	-4.716638	-1.202670	1.102720
H	4.969804	-0.011885	0.818553
H	-1.772477	-3.935329	-0.383135
H	-2.468972	1.447359	-1.003873
H	0.587479	3.339913	-3.068853

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	1.910816
Si1	C9	1.879198
Si1	C8	1.872581
Si1	C10	1.872393
F2	C20	1.341128
F3	C21	1.340783
N4	C7	1.448952
N4	C19	1.334366
N4	N5	1.332147
N5	C22	1.310878
N6	C22	1.344762
N6	C19	1.314808
C7	H23	1.091592
C7	H24	1.090123
C8	C11	1.398114
C8	C13	1.396039
C9	C12	1.398159
C9	C14	1.396551
C10	H25	1.092201
C10	H27	1.091723
C10	H26	1.091530
C11	C15	1.385887
C11	H28	1.084023
C12	C16	1.386656
C12	H29	1.084133
C13	C17	1.388094
C13	H30	1.083384
C14	C18	1.387937
C14	H31	1.083339
C15	C20	1.381633
C15	H32	1.082307
C16	C21	1.381413
C16	H33	1.082333
C17	C20	1.380303
C17	H34	1.082288
C18	C21	1.380459
C18	H35	1.082298
C19	H36	1.078961
C22	H37	1.079093

Solvation input


CPCM Dielectric	-0.02645269Eh
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	-1272.30147650	Eh
Nuclear Repulsion	1890.05720272	Eh
Electronic Energy	-3162.35867922	Eh
One Electron Energy	-5498.21336775	Eh
Two Electron Energy	2335.85468853	Eh
Potential Energy	-2539.97687734	Eh
Kinetic Energy	1267.67540084	Eh
Virial Ratio	2.00364926
Dispersion correction	-0.019297974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17846	0.75694	-0.42152
y	6.90121	-7.04669	-0.14548
z	12.14605	-9.89978	2.24627
μ [Debye]			5.82098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.3014765	Eh
Final Single Point Energy	-1272.32077447
CPCM Dielectric	-0.02645269	Eh
Nuclear Repulsion	1890.05720272	Eh
Dispersion correction	-0.019297974	Eh

Report data

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