tetraconazole_CONF174_octanol

Title:	tetraconazole_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206190
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_CONF174_octanol
Cl	-1.579541	0.839606	-3.098106
Cl	-2.830746	3.517286	1.355633
F	2.640620	-0.301288	1.521162
F	4.003589	-1.254731	0.148364
F	4.781420	1.223003	0.970643
F	2.945098	2.092280	0.167541
O	2.124898	-0.352168	-0.653235
N	-1.522053	-2.736358	-0.144403
N	-0.803816	-3.462830	0.716377
N	-2.796464	-2.952935	1.598182
C	-0.021653	-1.118281	-1.300528
C	-0.977996	-2.313627	-1.411654
C	1.289238	-1.515602	-0.637921
C	-0.703021	0.056070	-0.643721
C	-1.438458	0.987010	-1.374679
C	-0.675573	0.230081	0.738035
C	3.101430	-0.243567	0.246978
C	-2.095076	2.052999	-0.778140
C	-1.322754	1.278865	1.366610
C	-2.703323	-2.433525	0.397253
C	-2.024276	2.189878	0.596320
C	3.829066	1.080701	0.023235
C	-1.607925	-3.568202	1.744322
H	0.222101	-0.857627	-2.333104
H	-1.814238	-2.051988	-2.058102
H	-0.472433	-3.163726	-1.869807
H	1.149454	-1.893982	0.374515
H	1.758366	-2.309084	-1.223290
H	-0.138495	-0.470947	1.362201
H	-2.650119	2.760536	-1.378344
H	-1.273510	1.378579	2.441743
H	-3.453818	-1.851703	-0.114983
H	4.286610	1.134064	-0.964968
H	-1.325847	-4.115862	2.630381

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	1.735463
Cl2	C21	1.728862
F3	C17	1.356179
F4	C17	1.358701
F5	C22	1.350855
F6	C22	1.351116
O7	C13	1.432530
O7	C17	1.332589
N8	C12	1.442437
N8	N9	1.335877
N8	C20	1.334353
N9	C23	1.309338
N10	C23	1.346304
N10	C20	1.311752
C11	C12	1.534859
C11	C13	1.521627
C11	C14	1.508230
C11	H24	1.092506
C12	H26	1.090030
C12	H25	1.088876
C13	H28	1.091949
C13	H27	1.089834
C14	C15	1.393491
C14	C16	1.392940
C15	C18	1.386845
C16	C19	1.383437
C16	H29	1.081423
C17	C22	1.527482
C18	C21	1.383072
C18	H30	1.081169
C19	C21	1.383989
C19	H31	1.080869
C20	H32	1.078956
C22	H33	1.090293
C23	H34	1.079166

Solvation input


CPCM Dielectric	-0.02684450Eh
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	-2061.44268403	Eh
Nuclear Repulsion	2378.92359847	Eh
Electronic Energy	-4440.36628249	Eh
One Electron Energy	-7569.81647392	Eh
Two Electron Energy	3129.45019143	Eh
Potential Energy	-4117.30438238	Eh
Kinetic Energy	2055.86169836	Eh
Virial Ratio	2.00271467
Dispersion correction	-0.019697625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99068	11.00580	0.01511
y	-18.29640	17.68054	-0.61587
z	-3.15714	1.06944	-2.08770
μ [Debye]			5.53271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44268403	Eh
Final Single Point Energy	-2061.46238165
CPCM Dielectric	-0.0268445	Eh
Nuclear Repulsion	2378.92359847	Eh
Dispersion correction	-0.019697625	Eh

Report data

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