tetraconazole_CONF253_octanol

Title:	tetraconazole_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206162
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_CONF253_octanol
Cl	-1.654058	-0.268318	-2.507626
Cl	-4.785310	3.167236	0.115591
F	4.078670	1.475498	-0.064936
F	3.764949	0.487046	1.828236
F	4.898710	-0.893311	-1.189065
F	4.546551	-1.913577	0.710992
O	2.575507	-0.170262	0.056326
N	-1.002130	-2.193161	0.844460
N	-0.992585	-3.058055	-0.169699
N	-2.967819	-3.107263	0.879692
C	0.201059	-0.227835	0.009565
C	0.120920	-1.319313	1.082622
C	1.418575	0.664688	0.206746
C	-1.051334	0.613798	0.000157
C	-1.940450	0.656049	-1.071323
C	-1.374007	1.386599	1.115134
C	3.753932	0.279036	0.485468
C	-3.089811	1.433538	-1.045972
C	-2.509732	2.173905	1.170791
C	-2.187204	-2.225241	1.455754
C	-3.360918	2.189965	0.079058
C	4.856930	-0.723844	0.150590
C	-2.188300	-3.584603	-0.108681
H	0.313569	-0.723335	-0.956080
H	1.026827	-1.923555	1.088854
H	0.005594	-0.891133	2.078552
H	1.427776	1.448212	-0.552994
H	1.408624	1.139784	1.190488
H	-0.722192	1.379449	1.979958
H	-3.760303	1.445115	-1.893703
H	-2.722425	2.761579	2.052667
H	-2.426525	-1.606265	2.305507
H	5.833252	-0.394302	0.508633
H	-2.510159	-4.346534	-0.801123

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	1.731889
Cl2	C21	1.727798
F3	C17	1.356437
F4	C17	1.358829
F5	C22	1.350977
F6	C22	1.351240
O7	C13	1.434663
O7	C17	1.332185
N8	C12	1.442766
N8	C20	1.333833
N8	N9	1.332911
N9	C23	1.307941
N10	C23	1.346248
N10	C20	1.311171
C11	C12	1.532709
C11	C13	1.522440
C11	C14	1.508948
C11	H24	1.091169
C12	H26	1.090190
C12	H25	1.088951
C13	H28	1.092503
C13	H27	1.091421
C14	C16	1.394458
C14	C15	1.392976
C15	C18	1.387863
C16	C19	1.383047
C16	H29	1.082975
C17	C22	1.527912
C18	C21	1.382524
C18	H30	1.080898
C19	C21	1.384434
C19	H31	1.080881
C20	H32	1.078186
C22	H33	1.090870
C23	H34	1.078707

Solvation input


CPCM Dielectric	-0.02998665Eh
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	-2061.44300955	Eh
Nuclear Repulsion	2312.89474514	Eh
Electronic Energy	-4374.33775469	Eh
One Electron Energy	-7437.61219581	Eh
Two Electron Energy	3063.27444112	Eh
Potential Energy	-4117.31084995	Eh
Kinetic Energy	2055.86784041	Eh
Virial Ratio	2.00271183
Dispersion correction	-0.018543715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.16186	10.25980	1.09794
y	-4.56043	6.24425	1.68382
z	8.47219	-6.96287	1.50932
μ [Debye]			6.38935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44300955	Eh
Final Single Point Energy	-2061.46155326
CPCM Dielectric	-0.02998665	Eh
Nuclear Repulsion	2312.89474514	Eh
Dispersion correction	-0.018543715	Eh

Report data

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