flusilazole_CONF65_octanol

Title:	flusilazole_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437292
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_CONF65_octanol
Si	0.303838	0.607409	0.654391
F	5.822189	-1.357342	-0.621805
F	-3.664357	-3.730645	-0.500266
N	-1.342442	2.644514	-0.391338
N	-2.242861	2.389856	-1.339716
N	-3.164876	3.603619	0.297545
C	0.006362	2.120657	-0.469252
C	2.032804	-0.012411	0.264264
C	-0.966400	-0.716429	0.270794
C	0.183261	1.124294	2.451489
C	2.267628	-0.833536	-0.841621
C	-1.348579	-1.618007	1.268102
C	3.126831	0.338959	1.057962
C	-1.534951	-0.868780	-0.996254
C	3.539608	-1.290159	-1.152403
C	-2.255554	-2.637690	1.021255
C	4.408949	-0.107238	0.769466
C	-2.444284	-1.881401	-1.267618
C	-1.903868	3.364935	0.580247
C	4.588669	-0.916004	-0.334983
C	-2.786027	-2.748667	-0.249076
C	-3.319346	2.983620	-0.885192
H	0.710035	2.912962	-0.204198
H	0.204544	1.883244	-1.514540
H	-0.840585	1.384933	2.726078
H	0.500124	0.324365	3.123596
H	0.809513	1.992345	2.666630
H	1.447725	-1.140648	-1.481021
H	-0.938805	-1.536233	2.268012
H	2.993460	0.970039	1.928521
H	-1.283829	-0.187735	-1.799374
H	3.710266	-1.928655	-2.009522
H	-2.544503	-3.329442	1.801917
H	5.249348	0.166237	1.394308
H	-2.880313	-1.989986	-2.252224
H	-1.364720	3.698457	1.453556
H	-4.249055	2.970452	-1.432850

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	1.908137
Si1	C10	1.873838
Si1	C8	1.877685
Si1	C9	1.874353
F2	C20	1.341126
F3	C21	1.341209
N4	C19	1.333485
N4	N5	1.332301
N4	C7	1.449058
N5	C22	1.310713
N6	C19	1.314166
N6	C22	1.344294
C7	H24	1.090077
C7	H23	1.092317
C8	C11	1.397272
C8	C13	1.396536
C9	C12	1.397686
C9	C14	1.397094
C10	H25	1.091601
C10	H26	1.091795
C10	H27	1.091783
C11	C15	1.386731
C11	H28	1.084155
C12	H29	1.083707
C12	C16	1.386827
C13	H30	1.083477
C13	C17	1.387857
C14	C18	1.387777
C14	H31	1.082537
C15	H32	1.082337
C15	C20	1.381556
C16	C21	1.381108
C16	H33	1.082333
C17	C20	1.380655
C17	H34	1.082352
C18	C21	1.380712
C18	H35	1.082294
C19	H36	1.079160
C22	H37	1.079102

Solvation input


CPCM Dielectric	-0.02617688Eh
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	-1272.30195906	Eh
Nuclear Repulsion	1847.69286797	Eh
Electronic Energy	-3119.99482703	Eh
One Electron Energy	-5413.36622884	Eh
Two Electron Energy	2293.37140180	Eh
Potential Energy	-2539.98322646	Eh
Kinetic Energy	1267.68126740	Eh
Virial Ratio	2.00364499
Dispersion correction	-0.017867562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61295	2.13865	1.52570
y	10.41063	-10.19343	0.21720
z	7.19053	-6.38999	0.80054
μ [Debye]			4.41410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30195906	Eh
Final Single Point Energy	-1272.31982662
CPCM Dielectric	-0.02617688	Eh
Nuclear Repulsion	1847.69286797	Eh
Dispersion correction	-0.017867562	Eh

Report data

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