flusilazole_CONF8_octanol

Title:	flusilazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437291
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF8_octanol
Si	-0.578665	0.355664	0.783581
F	4.880058	-0.423451	-1.566426
F	-3.735942	-4.735893	0.557769
N	-0.518729	2.768885	-0.567094
N	-0.133526	3.570692	0.425187
N	0.907281	4.130750	-1.474151
C	-1.419095	1.662206	-0.329359
C	1.134161	0.084456	0.068684
C	-1.573863	-1.231886	0.672246
C	-0.472072	0.943598	2.557284
C	1.339921	-0.782421	-1.007313
C	-1.040065	-2.428022	1.161709
C	2.237129	0.785546	0.560816
C	-2.865903	-1.266252	0.144442
C	2.595727	-0.959387	-1.568910
C	-1.757917	-3.613770	1.128618
C	3.503205	0.626735	0.016003
C	-3.605032	-2.440649	0.099946
C	0.114187	3.104948	-1.689982
C	3.657047	-0.250381	-1.039277
C	-3.032517	-3.594515	0.595290
C	0.718331	4.373688	-0.166273
H	-1.666766	1.228918	-1.299682
H	-2.348781	2.047316	0.093941
H	0.058166	1.892002	2.646532
H	-1.471769	1.091524	2.971160
H	0.037596	0.210531	3.185915
H	0.511208	-1.343148	-1.424024
H	-0.039266	-2.451419	1.577988
H	2.123607	1.471910	1.391119
H	-3.327226	-0.367333	-0.246646
H	2.748219	-1.638020	-2.398326
H	-1.334932	-4.534367	1.509546
H	4.352025	1.172563	0.406656
H	-4.605611	-2.455148	-0.312329
H	-0.033764	2.587349	-2.624750
H	1.215361	5.167740	0.369604

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	C10	1.871644
Si1	C7	1.911023
Si1	C9	1.877000
Si1	C8	1.875741
F2	C20	1.342980
F3	C21	1.341253
N4	N5	1.332628
N4	C7	1.446345
N4	C19	1.332065
N5	C22	1.311597
N6	C22	1.343602
N6	C19	1.314477
C7	H24	1.091700
C7	H23	1.091149
C8	C13	1.396517
C8	C11	1.396990
C9	C12	1.398305
C9	C14	1.396111
C10	H26	1.092048
C10	H25	1.090224
C10	H27	1.091937
C11	C15	1.386996
C11	H28	1.083895
C12	H29	1.084174
C12	C16	1.386508
C13	H30	1.083229
C13	C17	1.387440
C14	H31	1.083432
C14	C18	1.388344
C15	C20	1.381883
C15	H32	1.082464
C16	C21	1.381816
C16	H33	1.082368
C17	C20	1.380803
C17	H34	1.082143
C18	C21	1.380053
C18	H35	1.082284
C19	H36	1.078698
C22	H37	1.079223

Solvation input


CPCM Dielectric	-0.02552219Eh
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	-1272.30318799	Eh
Nuclear Repulsion	1865.89918019	Eh
Electronic Energy	-3138.20236818	Eh
One Electron Energy	-5449.83702752	Eh
Two Electron Energy	2311.63465934	Eh
Potential Energy	-2539.98416679	Eh
Kinetic Energy	1267.68097879	Eh
Virial Ratio	2.00364619
Dispersion correction	-0.018553750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.55981	3.36703	-1.19278
y	8.53562	-9.33874	-0.80312
z	6.34453	-6.18428	0.16025
μ [Debye]			3.67763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30318799	Eh
Final Single Point Energy	-1272.32174174
CPCM Dielectric	-0.02552219	Eh
Nuclear Repulsion	1865.89918019	Eh
Dispersion correction	-0.018553750	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License