tetraconazole_CONF82_octanol

Title:	tetraconazole_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206049
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_CONF82_octanol
Cl	-2.392595	-0.754794	-2.368755
Cl	-3.179697	3.818057	0.266668
F	4.320749	-0.159429	-1.083480
F	3.096120	1.608832	-0.894687
F	4.539839	-0.332374	1.643039
F	3.253826	1.420430	1.863564
O	2.364684	-0.308707	-0.019287
N	-1.149394	-2.547026	0.819039
N	-1.590572	-3.598418	0.127365
N	-3.206994	-2.803423	1.454815
C	0.184608	-1.113315	-0.655682
C	0.170338	-2.010007	0.587935
C	1.602155	-0.821770	-1.121404
C	-0.661070	0.121686	-0.450088
C	-1.832078	0.363402	-1.167528
C	-0.313684	1.069934	0.513840
C	3.428989	0.452863	-0.264593
C	-2.612352	1.492274	-0.958683
C	-1.069445	2.205158	0.744843
C	-2.124338	-2.077699	1.600027
C	-2.217517	2.408145	-0.001824
C	4.137001	0.808199	1.042200
C	-2.824191	-3.719610	0.544938
H	-0.238615	-1.704492	-1.470009
H	0.853072	-2.849836	0.459731
H	0.475229	-1.473852	1.485249
H	2.062552	-1.749215	-1.467682
H	1.579520	-0.119346	-1.956528
H	0.571798	0.924978	1.115650
H	-3.515199	1.646855	-1.532792
H	-0.764320	2.916720	1.499434
H	-1.998936	-1.226139	2.250335
H	4.996188	1.460724	0.879684
H	-3.473602	-4.500637	0.181278

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	1.734211
Cl2	C21	1.727927
F3	C17	1.356729
F4	C17	1.357971
F5	C22	1.350627
F6	C22	1.352577
O7	C13	1.435042
O7	C17	1.331506
N8	C12	1.443430
N8	C20	1.334438
N8	N9	1.333595
N9	C23	1.308003
N10	C23	1.346779
N10	C20	1.311452
C11	C12	1.533246
C11	C13	1.520308
C11	C14	1.510850
C11	H24	1.091667
C12	H25	1.089897
C12	H26	1.088849
C13	H27	1.091800
C13	H28	1.091487
C14	C16	1.396069
C14	C15	1.394420
C15	C18	1.388091
C16	C19	1.383210
C16	H29	1.080401
C17	C22	1.528153
C18	C21	1.382134
C18	H30	1.081032
C19	C21	1.384480
C19	H31	1.081124
C20	H32	1.078787
C22	H33	1.091056
C23	H34	1.078882

Solvation input


CPCM Dielectric	-0.02678911Eh
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	-2061.44201010	Eh
Nuclear Repulsion	2356.99280516	Eh
Electronic Energy	-4418.43481525	Eh
One Electron Energy	-7525.64515722	Eh
Two Electron Energy	3107.21034196	Eh
Potential Energy	-4117.29782756	Eh
Kinetic Energy	2055.85581746	Eh
Virial Ratio	2.00271721
Dispersion correction	-0.019557311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06461	7.96686	1.90226
y	-12.88379	13.54509	0.66130
z	2.83431	-2.96628	-0.13197
μ [Debye]			5.12997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4420101	Eh
Final Single Point Energy	-2061.46156741
CPCM Dielectric	-0.02678911	Eh
Nuclear Repulsion	2356.99280516	Eh
Dispersion correction	-0.019557311	Eh

Report data

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