tetraconazole_CONF917_octanol

Title:	tetraconazole_CONF917_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206042
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_CONF917_octanol
Cl	-2.068342	0.584598	-2.735398
Cl	-2.472693	4.985549	0.268967
F	2.678772	-1.774416	0.952585
F	3.299572	-0.883846	-0.913376
F	3.490207	1.574094	0.300146
F	4.684313	0.009891	1.248732
O	1.412621	-0.173981	0.046416
N	-1.069168	-3.014856	0.840651
N	0.047263	-3.718253	0.638142
N	-1.748108	-5.049508	0.514684
C	-0.872312	-0.811358	-0.264668
C	-1.051774	-1.585591	1.048530
C	0.541523	-0.909262	-0.825791
C	-1.287702	0.634184	-0.129013
C	-1.830692	1.348414	-1.196436
C	-1.111321	1.331596	1.063934
C	2.654233	-0.614481	0.248277
C	-2.197891	2.681101	-1.090834
C	-1.470174	2.661286	1.204207
C	-2.131194	-3.820463	0.762007
C	-2.013138	3.326411	0.118895
C	3.422322	0.444541	1.039482
C	-0.408244	-4.930529	0.447051
H	-1.520442	-1.290342	-1.003141
H	-0.272293	-1.361572	1.775544
H	-2.005906	-1.321052	1.502539
H	0.839691	-1.954496	-0.913810
H	0.585373	-0.460124	-1.819247
H	-0.685712	0.832225	1.923610
H	-2.620278	3.202120	-1.938856
H	-1.322113	3.166918	2.148201
H	-3.143662	-3.472218	0.896458
H	2.949137	0.663844	1.997793
H	0.252783	-5.761948	0.255756

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	1.734444
Cl2	C21	1.728135
F3	C17	1.357240
F4	C17	1.355897
F5	C22	1.351709
F6	C22	1.351047
O7	C13	1.435338
O7	C17	1.332812
N8	C12	1.444408
N8	C20	1.335323
N8	N9	1.334989
N9	C23	1.309051
N10	C23	1.346835
N10	C20	1.310906
C11	C12	1.534970
C11	C13	1.524262
C11	C14	1.510147
C11	H24	1.093088
C12	H26	1.089253
C12	H25	1.089185
C13	H28	1.091147
C13	H27	1.090489
C14	C15	1.394401
C14	C16	1.393060
C15	C18	1.386377
C16	C19	1.384387
C16	H29	1.081461
C17	C22	1.528886
C18	C21	1.383475
C18	H30	1.081209
C19	C21	1.383873
C19	H31	1.081069
C20	H32	1.079094
C22	H33	1.091035
C23	H34	1.079263

Solvation input


CPCM Dielectric	-0.02898455Eh
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	-2061.44059974	Eh
Nuclear Repulsion	2325.68631385	Eh
Electronic Energy	-4387.12691358	Eh
One Electron Energy	-7462.95600201	Eh
Two Electron Energy	3075.82908843	Eh
Potential Energy	-4117.28797796	Eh
Kinetic Energy	2055.84737822	Eh
Virial Ratio	2.00272064
Dispersion correction	-0.018056121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.43639	11.94470	-1.49169
y	-13.80949	14.66137	0.85188
z	6.31989	-5.29579	1.02410
μ [Debye]			5.08335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44059974	Eh
Final Single Point Energy	-2061.45865586
CPCM Dielectric	-0.02898455	Eh
Nuclear Repulsion	2325.68631385	Eh
Dispersion correction	-0.018056121	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License