tetraconazole_CONF387_octanol

Title:	tetraconazole_CONF387_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206118
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF387_octanol
Cl	-0.730025	1.446073	-2.495481
Cl	-4.316677	4.651962	-0.170225
F	3.389973	0.402178	0.094411
F	2.913100	-0.601647	1.944348
F	4.872850	-1.810446	0.510364
F	3.524922	-2.046744	-1.192477
O	1.535036	-0.835024	0.200957
N	-0.600518	-2.553506	0.884466
N	-0.557249	-3.245170	-0.253477
N	0.790220	-4.168978	1.275802
C	-0.776637	-0.232564	0.067674
C	-1.347136	-1.322554	0.979770
C	0.617209	0.229616	0.483939
C	-1.677555	0.978663	0.010614
C	-1.714155	1.803969	-1.114621
C	-2.485165	1.348669	1.082727
C	2.803045	-0.712501	0.594848
C	-2.515917	2.931297	-1.184007
C	-3.299765	2.468466	1.044833
C	0.209375	-3.108163	1.785930
C	-3.307983	3.251563	-0.095091
C	3.577340	-1.955387	0.154180
C	0.285289	-4.206380	0.026800
H	-0.710831	-0.655906	-0.938253
H	-1.328531	-1.025949	2.028020
H	-2.383958	-1.525938	0.710499
H	0.903379	1.119725	-0.079040
H	0.627717	0.484925	1.547209
H	-2.494620	0.755044	1.986745
H	-2.520827	3.545538	-2.073561
H	-3.916274	2.718777	1.896866
H	0.337353	-2.717404	2.783231
H	3.177838	-2.868295	0.599298
H	0.541912	-4.966595	-0.694599

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.733025
Cl2	C21	1.727491
F3	C17	1.355519
F4	C17	1.358511
F5	C22	1.351377
F6	C22	1.350770
O7	C13	1.433856
O7	C17	1.333420
N8	C12	1.442832
N8	C20	1.332745
N8	N9	1.332361
N9	C23	1.308568
N10	C23	1.347724
N10	C20	1.312608
C11	C12	1.531492
C11	C13	1.526333
C11	C14	1.510622
C11	H24	1.093361
C12	H26	1.090354
C12	H25	1.089564
C13	H28	1.093543
C13	H27	1.091390
C14	C15	1.395931
C14	C16	1.392323
C15	C18	1.385101
C16	C19	1.385263
C16	H29	1.081540
C17	C22	1.529211
C18	C21	1.384080
C18	H30	1.081028
C19	C21	1.383017
C19	H31	1.081064
C20	H32	1.078740
C22	H33	1.091390
C23	H34	1.078980

Solvation input


CPCM Dielectric	-0.02777140Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44091552	Eh
Nuclear Repulsion	2335.78835428	Eh
Electronic Energy	-4397.22926980	Eh
One Electron Energy	-7483.19043357	Eh
Two Electron Energy	3085.96116377	Eh
Potential Energy	-4117.28960309	Eh
Kinetic Energy	2055.84868757	Eh
Virial Ratio	2.00272016
Dispersion correction	-0.018912459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.07326	12.09938	-1.97388
y	-9.29798	10.11181	0.81384
z	9.45986	-7.83624	1.62362
μ [Debye]			6.81785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44091552	Eh
Final Single Point Energy	-2061.45982798
CPCM Dielectric	-0.0277714	Eh
Nuclear Repulsion	2335.78835428	Eh
Dispersion correction	-0.018912459	Eh

Report data

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