tetraconazole_CONF734_octanol

Title:	tetraconazole_CONF734_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206056
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_CONF734_octanol
Cl	-1.637854	0.754072	-3.121762
Cl	-3.178368	3.747189	1.026657
F	2.502631	0.096055	1.808719
F	3.744486	-1.218034	0.632686
F	4.471462	0.879231	-0.985162
F	4.868734	1.203946	1.137897
O	2.032704	-0.181431	-0.357229
N	-1.452411	-2.766458	-0.069786
N	-2.490856	-2.244124	0.584653
N	-1.674618	-4.007446	1.696253
C	-0.073919	-0.964523	-1.123158
C	-0.966786	-2.199539	-1.305645
C	1.167420	-1.324485	-0.326575
C	-0.835770	0.219861	-0.577305
C	-1.578441	1.051871	-1.413615
C	-0.862418	0.520158	0.781741
C	3.000389	-0.089551	0.557328
C	-2.302088	2.135136	-0.939482
C	-1.573214	1.593363	1.289321
C	-0.976104	-3.818729	0.603957
C	-2.288104	2.397234	0.418378
C	3.889244	1.105076	0.214758
C	-2.587760	-3.017656	1.635484
H	0.269033	-0.722409	-2.132633
H	-1.825976	-1.955930	-1.928119
H	-0.407454	-2.977226	-1.825649
H	0.935487	-1.613771	0.700293
H	1.667401	-2.169106	-0.805822
H	-0.322397	-0.095500	1.487389
H	-2.863869	2.759617	-1.620166
H	-1.567697	1.795204	2.351445
H	-0.140881	-4.409299	0.259905
H	3.325941	2.037755	0.176168
H	-3.347990	-2.867728	2.386156

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	1.734929
Cl2	C21	1.727701
F3	C17	1.359482
F4	C17	1.353822
F5	C22	1.352698
F6	C22	1.349578
O7	C13	1.433956
O7	C17	1.334643
N8	C12	1.443806
N8	C20	1.337188
N8	N9	1.333976
N9	C23	1.308430
N10	C23	1.348038
N10	C20	1.310209
C11	C12	1.534854
C11	C13	1.518236
C11	C14	1.510344
C11	H24	1.093286
C12	H26	1.089979
C12	H25	1.088589
C13	H28	1.092265
C13	H27	1.091759
C14	C15	1.393993
C14	C16	1.392083
C15	C18	1.386337
C16	C19	1.383704
C16	H29	1.081016
C17	C22	1.527924
C18	C21	1.382995
C18	H30	1.081159
C19	C21	1.384131
C19	H31	1.081146
C20	H32	1.079232
C22	H33	1.090270
C23	H34	1.078859

Solvation input


CPCM Dielectric	-0.02930058Eh
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	-2061.44091262	Eh
Nuclear Repulsion	2342.83888154	Eh
Electronic Energy	-4404.27979415	Eh
One Electron Energy	-7497.34618692	Eh
Two Electron Energy	3093.06639277	Eh
Potential Energy	-4117.29262857	Eh
Kinetic Energy	2055.85171596	Eh
Virial Ratio	2.00271868
Dispersion correction	-0.018891991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.02429	12.14554	0.12124
y	-16.67336	16.24057	-0.43278
z	-0.44579	-0.77476	-1.22056
μ [Debye]			3.30606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44091262	Eh
Final Single Point Energy	-2061.45980461
CPCM Dielectric	-0.02930058	Eh
Nuclear Repulsion	2342.83888154	Eh
Dispersion correction	-0.018891991	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License