tetraconazole_CONF501_octanol

Title:	tetraconazole_CONF501_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206088
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_CONF501_octanol
Cl	-0.707236	0.532386	-2.697673
Cl	-1.913442	4.884938	0.148307
F	3.321683	-1.493432	0.332703
F	2.073309	-0.633275	-1.201661
F	3.816837	1.026585	1.347001
F	2.550856	1.884443	-0.215166
O	1.508702	-0.346683	0.945442
N	-1.671950	-3.229383	0.450477
N	-1.252549	-3.903064	-0.620228
N	-1.445234	-5.271874	1.139790
C	-0.665378	-1.014966	0.015042
C	-1.921741	-1.807051	0.390423
C	0.484663	-1.345142	0.972541
C	-0.986598	0.458409	0.012865
C	-1.011263	1.234066	-1.142312
C	-1.273882	1.107580	1.212284
C	2.507044	-0.438245	0.068617
C	-1.293206	2.593024	-1.113941
C	-1.563042	2.457701	1.275311
C	-1.780391	-4.054448	1.492872
C	-1.564047	3.192701	0.101177
C	3.346418	0.837585	0.093974
C	-1.129116	-5.121703	-0.159668
H	-0.380268	-1.324319	-0.989422
H	-2.301737	-1.507797	1.367087
H	-2.709448	-1.617805	-0.338831
H	0.143510	-1.356298	2.008267
H	0.892619	-2.335030	0.758432
H	-1.271153	0.546074	2.138640
H	-1.298922	3.169477	-2.028352
H	-1.777960	2.925005	2.225984
H	-2.105452	-3.727787	2.468198
H	4.181074	0.793190	-0.607020
H	-0.801694	-5.936073	-0.786915

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	1.733186
Cl2	C21	1.728573
F3	C17	1.358969
F4	C17	1.356381
F5	C22	1.351700
F6	C22	1.350703
O7	C13	1.430493
O7	C17	1.331876
N8	C12	1.445348
N8	C20	1.333821
N8	N9	1.332724
N9	C23	1.308599
N10	C23	1.345761
N10	C20	1.311153
C11	C13	1.532454
C11	C12	1.531913
C11	C14	1.507986
C11	H24	1.089006
C12	H26	1.090004
C12	H25	1.089873
C13	H28	1.091856
C13	H27	1.090522
C14	C16	1.393758
C14	C15	1.391649
C15	C18	1.388187
C16	C19	1.382177
C16	H29	1.083251
C17	C22	1.527394
C18	C21	1.381839
C18	H30	1.080962
C19	C21	1.385214
C19	H31	1.080899
C20	H32	1.078718
C22	H33	1.090878
C23	H34	1.078815

Solvation input


CPCM Dielectric	-0.03016642Eh
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	-2061.43942686	Eh
Nuclear Repulsion	2379.46835927	Eh
Electronic Energy	-4440.90778613	Eh
One Electron Energy	-7571.18640726	Eh
Two Electron Energy	3130.27862114	Eh
Potential Energy	-4117.31039891	Eh
Kinetic Energy	2055.87097205	Eh
Virial Ratio	2.00270856
Dispersion correction	-0.018976751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.39245	13.69719	-0.69527
y	-17.74173	18.13290	0.39117
z	9.15429	-8.19462	0.95967
μ [Debye]			3.17203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43942686	Eh
Final Single Point Energy	-2061.45840361
CPCM Dielectric	-0.03016642	Eh
Nuclear Repulsion	2379.46835927	Eh
Dispersion correction	-0.018976751	Eh

Report data

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