tetraconazole_CONF714_octanol

Title:	tetraconazole_CONF714_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433197
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF714_octanol
Cl	-1.231716	0.878031	-3.001050
Cl	-3.585225	3.411340	1.073362
F	3.278061	-0.517846	1.818516
F	4.048490	-1.013672	-0.134506
F	3.943386	1.644112	-0.864124
F	5.151276	1.218726	0.905663
O	2.029956	-0.070420	0.018429
N	-1.567801	-2.667351	-0.036516
N	-1.002987	-3.215965	1.041229
N	-3.213059	-3.029449	1.329233
C	0.053886	-0.979110	-0.902124
C	-0.783999	-2.237331	-1.167993
C	1.245697	-1.273496	-0.006779
C	-0.819494	0.148907	-0.411121
C	-1.460492	1.023791	-1.287054
C	-1.083388	0.319690	0.946275
C	3.264333	-0.120580	0.519984
C	-2.306479	2.030935	-0.848338
C	-1.929158	1.308480	1.418344
C	-2.883833	-2.554008	0.151671
C	-2.531876	2.161644	0.510291
C	3.885455	1.273379	0.434682
C	-2.026656	-3.415543	1.833334
H	0.469963	-0.714107	-1.876848
H	-1.478093	-2.042528	-1.984181
H	-0.139571	-3.059091	-1.481276
H	0.964605	-1.558713	1.007189
H	1.812945	-2.098624	-0.442725
H	-0.621271	-0.335669	1.673095
H	-2.780338	2.696796	-1.556437
H	-2.110157	1.406915	2.479860
H	-3.547614	-2.132746	-0.587600
H	3.315845	2.011168	1.000698
H	-1.912833	-3.865366	2.807794

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	1.735329
Cl2	C21	1.728680
F3	C17	1.358011
F4	C17	1.356788
F5	C22	1.351923
F6	C22	1.351707
O7	C17	1.333327
O7	C13	1.436346
N8	N9	1.334738
N8	C20	1.334242
N8	C12	1.442048
N9	C23	1.309641
N10	C23	1.345637
N10	C20	1.311902
C11	C14	1.508741
C11	H24	1.092444
C11	C12	1.534880
C11	C13	1.519447
C12	H26	1.090286
C12	H25	1.088980
C13	H28	1.092088
C13	H27	1.090180
C14	C16	1.393316
C14	C15	1.394116
C15	C18	1.386544
C16	C19	1.384154
C16	H29	1.082273
C17	C22	1.528460
C18	C21	1.383388
C18	H30	1.081350
C19	C21	1.384095
C19	H31	1.081326
C20	H32	1.079161
C22	H33	1.090487
C23	H34	1.079291

Solvation input


CPCM Dielectric	-0.02696637Eh
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	-2061.44307403	Eh
Nuclear Repulsion	2338.26779028	Eh
Electronic Energy	-4399.71086430	Eh
One Electron Energy	-7488.16523094	Eh
Two Electron Energy	3088.45436664	Eh
Potential Energy	-4117.28951700	Eh
Kinetic Energy	2055.84644298	Eh
Virial Ratio	2.00272230
Dispersion correction	-0.018836718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.38385	13.79947	-0.58439
y	-16.28095	16.11862	-0.16233
z	1.84097	-2.62280	-0.78182
μ [Debye]			2.51510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44307403	Eh
Final Single Point Energy	-2061.46191074
CPCM Dielectric	-0.02696637	Eh
Nuclear Repulsion	2338.26779028	Eh
Dispersion correction	-0.018836718	Eh

Report data

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