flusilazole_CONF36_octanol

Title:	flusilazole_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209103
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_CONF36_octanol
Si	0.378054	0.665046	0.672323
F	5.895225	-1.434520	-0.356738
F	-3.866323	-3.356215	-0.614053
N	-1.349090	2.482421	-0.520907
N	-2.167724	1.946244	-1.423766
N	-3.318285	3.234715	-0.001267
C	0.060076	2.146513	-0.492333
C	2.099419	0.009814	0.323180
C	-0.912987	-0.641438	0.309767
C	0.221188	1.254355	2.444621
C	2.487836	-1.249402	0.789700
C	-2.101823	-0.690182	1.039953
C	3.043314	0.762317	-0.378661
C	-0.756471	-1.546917	-0.741699
C	3.763147	-1.746354	0.567569
C	-3.105660	-1.598297	0.737144
C	4.325889	0.287121	-0.613696
C	-1.742312	-2.468669	-1.060527
C	-2.045180	3.242584	0.325479
C	4.659857	-0.963244	-0.133805
C	-2.903534	-2.471868	-0.312408
C	-3.336174	2.427655	-1.076690
H	0.618273	3.029462	-0.176127
H	0.363981	1.929451	-1.516412
H	0.385741	0.434769	3.147252
H	0.963485	2.025242	2.661685
H	-0.759899	1.678318	2.667888
H	1.787795	-1.870378	1.336894
H	-2.268124	-0.011642	1.867962
H	2.794119	1.744613	-0.761646
H	0.151106	-1.545339	-1.334059
H	4.052884	-2.723607	0.931236
H	-4.024852	-1.625352	1.307650
H	5.048115	0.879007	-1.160755
H	-1.610498	-3.168571	-1.875417
H	-1.589977	3.783038	1.141090
H	-4.234125	2.187674	-1.624726

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	1.911093
Si1	C8	1.874654
Si1	C10	1.874282
Si1	C9	1.872200
F2	C20	1.340871
F3	C21	1.341649
N4	C7	1.448930
N4	C19	1.333701
N4	N5	1.331466
N5	C22	1.310532
N6	C22	1.344693
N6	C19	1.314390
C7	H23	1.091407
C7	H24	1.090051
C8	C11	1.397903
C8	C13	1.396345
C9	C14	1.396413
C9	C12	1.396022
C10	H25	1.092012
C10	H26	1.091965
C10	H27	1.091845
C11	C15	1.386622
C11	H28	1.084016
C12	C16	1.387103
C12	H29	1.083361
C13	C17	1.387823
C13	H30	1.083366
C14	C18	1.386781
C14	H31	1.083785
C15	C20	1.381765
C15	H32	1.082231
C16	C21	1.380413
C16	H33	1.082184
C17	C20	1.380305
C17	H34	1.082226
C18	C21	1.381350
C18	H35	1.082258
C19	H36	1.079130
C22	H37	1.079004

Solvation input


CPCM Dielectric	-0.02734350Eh
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	-1272.30151988	Eh
Nuclear Repulsion	1864.29582240	Eh
Electronic Energy	-3136.59734229	Eh
One Electron Energy	-5446.70742623	Eh
Two Electron Energy	2310.11008395	Eh
Potential Energy	-2539.98935069	Eh
Kinetic Energy	1267.68783080	Eh
Virial Ratio	2.00363945
Dispersion correction	-0.018570254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37384	1.98134	1.60750
y	10.66387	-10.17549	0.48838
z	7.03106	-6.20743	0.82362
μ [Debye]			4.75591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30151988	Eh
Final Single Point Energy	-1272.32009014
CPCM Dielectric	-0.0273435	Eh
Nuclear Repulsion	1864.2958224	Eh
Dispersion correction	-0.018570254	Eh

Report data

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