tetraconazole_CONF264_octanol

Title:	tetraconazole_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206155
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_CONF264_octanol
Cl	-1.680400	-0.241234	-2.861569
Cl	-2.705197	3.736168	0.551878
F	4.112310	0.012924	-1.121836
F	2.525790	1.408670	-0.688718
F	2.926402	1.065668	2.009276
F	4.702686	1.696138	0.905247
O	2.328187	-0.702296	0.010756
N	-1.336423	-2.768962	0.786028
N	-2.090040	-3.416171	-0.102700
N	-3.303767	-2.858921	1.693164
C	0.134909	-1.451096	-0.660991
C	0.040474	-2.449602	0.494556
C	1.576216	-1.229813	-1.091498
C	-0.578931	-0.153525	-0.371193
C	-1.419375	0.461583	-1.297608
C	-0.405735	0.503043	0.846253
C	3.161780	0.316715	-0.200663
C	-2.077536	1.652862	-1.029336
C	-1.043970	1.693740	1.144593
C	-2.071456	-2.437344	1.848828
C	-1.882750	2.257491	0.198943
C	3.857412	0.663566	1.115208
C	-3.259740	-3.447812	0.482968
H	-0.334673	-1.935435	-1.519760
H	0.560342	-3.369526	0.225073
H	0.494385	-2.081934	1.413047
H	2.028978	-2.178583	-1.385648
H	1.601343	-0.567187	-1.958239
H	0.240713	0.078075	1.601314
H	-2.730374	2.096850	-1.767993
H	-0.886509	2.169226	2.102603
H	-1.671699	-1.906256	2.698438
H	4.410233	-0.184426	1.520971
H	-4.113936	-3.919162	0.021883

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	1.734376
Cl2	C21	1.728429
F3	C17	1.358071
F4	C17	1.354639
F5	C22	1.351970
F6	C22	1.350843
O7	C13	1.434817
O7	C17	1.333401
N8	C12	1.443188
N8	C20	1.334087
N8	N9	1.332912
N9	C23	1.308513
N10	C23	1.346590
N10	C20	1.311697
C11	C12	1.530105
C11	C13	1.520417
C11	C14	1.509053
C11	H24	1.092051
C12	H25	1.090479
C12	H26	1.088504
C13	H27	1.091642
C13	H28	1.091304
C14	C16	1.394006
C14	C15	1.393897
C15	C18	1.387188
C16	C19	1.383514
C16	H29	1.081023
C17	C22	1.528308
C18	C21	1.382819
C18	H30	1.081174
C19	C21	1.384060
C19	H31	1.081048
C20	H32	1.078748
C22	H33	1.090571
C23	H34	1.079083

Solvation input


CPCM Dielectric	-0.02916992Eh
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	-2061.44279612	Eh
Nuclear Repulsion	2378.21425851	Eh
Electronic Energy	-4439.65705463	Eh
One Electron Energy	-7568.25199094	Eh
Two Electron Energy	3128.59493632	Eh
Potential Energy	-4117.30420710	Eh
Kinetic Energy	2055.86141098	Eh
Virial Ratio	2.00271486
Dispersion correction	-0.019608608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82312	9.57163	1.74851
y	-19.80351	18.69493	-1.10859
z	4.93098	-4.49932	0.43166
μ [Debye]			5.37552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44279612	Eh
Final Single Point Energy	-2061.46240473
CPCM Dielectric	-0.02916992	Eh
Nuclear Repulsion	2378.21425851	Eh
Dispersion correction	-0.019608608	Eh

Report data

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