tetraconazole_CONF194_octanol

Title:	tetraconazole_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433267
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_CONF194_octanol
Cl	-1.482592	-0.102606	-2.896101
Cl	-2.556461	3.693214	0.707732
F	3.950262	0.146578	-1.232718
F	2.251372	1.347373	-0.662703
F	2.848428	0.865302	2.022669
F	4.400399	1.857822	0.849040
O	2.315840	-0.797415	-0.042128
N	-1.379428	-2.847945	0.770290
N	-2.213956	-3.344428	-0.142871
N	-3.309226	-2.902045	1.758026
C	0.102672	-1.545669	-0.675917
C	0.001553	-2.582296	0.443902
C	1.542301	-1.339977	-1.122068
C	-0.570442	-0.239652	-0.335028
C	-1.308719	0.481160	-1.271412
C	-0.450020	0.325103	0.932932
C	3.023879	0.312886	-0.252286
C	-1.923742	1.686248	-0.967881
C	-1.048656	1.526284	1.269502
C	-2.044853	-2.581499	1.895728
C	-1.788273	2.196059	0.310617
C	3.755680	0.685889	1.037076
C	-3.357671	-3.361102	0.493147
H	-0.394126	-1.987881	-1.542318
H	0.471258	-3.511721	0.120064
H	0.502293	-2.273144	1.359541
H	1.990638	-2.294726	-1.402437
H	1.563055	-0.696785	-2.003133
H	0.125383	-0.179272	1.697024
H	-2.497033	2.213745	-1.717464
H	-0.935553	1.929163	2.266296
H	-1.572983	-2.170303	2.774270
H	4.472081	-0.080500	1.335508
H	-4.261836	-3.721050	0.026962

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	1.735116
Cl2	C21	1.728955
F3	C17	1.359077
F4	C17	1.354759
F5	C22	1.351551
F6	C22	1.350721
O7	C13	1.434924
O7	C17	1.333512
N8	C20	1.334314
N8	N9	1.332965
N8	C12	1.443678
N9	C23	1.308771
N10	C20	1.311621
N10	C23	1.346477
C11	H24	1.092250
C11	C13	1.521148
C11	C12	1.529319
C11	C14	1.508300
C12	H25	1.090562
C12	H26	1.088444
C13	H28	1.091056
C13	H27	1.091402
C14	C15	1.393355
C14	C16	1.393260
C15	C18	1.386586
C16	C19	1.383647
C16	H29	1.081351
C17	C22	1.528764
C18	C21	1.383046
C18	H30	1.081106
C19	H31	1.081065
C19	C21	1.383869
C20	H32	1.078693
C22	H33	1.090708
C23	H34	1.079076

Solvation input


CPCM Dielectric	-0.02940359Eh
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	-2061.44226236	Eh
Nuclear Repulsion	2396.18522949	Eh
Electronic Energy	-4457.62749185	Eh
One Electron Energy	-7604.38273452	Eh
Two Electron Energy	3146.75524268	Eh
Potential Energy	-4117.30437837	Eh
Kinetic Energy	2055.86211601	Eh
Virial Ratio	2.00271426
Dispersion correction	-0.019921947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58379	9.45698	1.87319
y	-20.78311	19.51416	-1.26894
z	4.80319	-4.44927	0.35391
μ [Debye]			5.82083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44226236	Eh
Final Single Point Energy	-2061.46218431
CPCM Dielectric	-0.02940359	Eh
Nuclear Repulsion	2396.18522949	Eh
Dispersion correction	-0.019921947	Eh

Report data

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