tetraconazole_CONF209_octanol

Title:	tetraconazole_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433263
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF209_octanol
Cl	-1.839994	0.366147	-2.812793
Cl	-1.696517	4.949379	-0.071017
F	3.286097	-0.836519	-0.893432
F	2.120960	0.961461	-0.645191
F	2.525187	0.831700	2.100488
F	4.336292	0.937479	0.884448
O	1.429962	-0.919018	0.342254
N	-1.205777	-3.138453	1.002640
N	-1.888275	-3.828407	0.088263
N	-0.714027	-5.213323	1.396715
C	-0.904182	-1.032517	-0.235611
C	-1.298757	-1.699693	1.084247
C	0.516722	-1.366215	-0.669544
C	-1.117232	0.460364	-0.190669
C	-1.535156	1.178279	-1.310936
C	-0.859130	1.198807	0.961741
C	2.481966	-0.181966	-0.014983
C	-1.718234	2.551891	-1.289974
C	-1.031046	2.571273	1.016839
C	-0.510693	-3.974868	1.776068
C	-1.464936	3.237378	-0.115229
C	3.300944	0.143544	1.233799
C	-1.561630	-5.066156	0.360765
H	-1.552410	-1.456820	-1.005679
H	-0.664054	-1.395115	1.914094
H	-2.323121	-1.426806	1.339834
H	0.648170	-2.443130	-0.788738
H	0.721897	-0.909054	-1.638910
H	-0.519908	0.702077	1.859605
H	-2.053077	3.074123	-2.175362
H	-0.823946	3.107242	1.932496
H	0.112949	-3.640657	2.590561
H	3.679371	-0.757340	1.718294
H	-1.951502	-5.896254	-0.207644

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	1.734376
Cl2	C21	1.728159
F3	C17	1.358948
F4	C17	1.354590
F5	C22	1.351483
F6	C22	1.350676
O7	C13	1.434478
O7	C17	1.333258
N8	C12	1.444069
N8	N9	1.333389
N8	C20	1.334512
N9	C23	1.308807
N10	C20	1.311116
N10	C23	1.346581
C11	H24	1.092354
C11	C12	1.530633
C11	C14	1.508676
C11	C13	1.522702
C12	H26	1.090465
C12	H25	1.088238
C13	H28	1.091221
C13	H27	1.091436
C14	C15	1.394654
C14	C16	1.392826
C15	C18	1.385917
C16	C19	1.384288
C16	H29	1.080728
C17	C22	1.528443
C18	C21	1.383502
C18	H30	1.081091
C19	H31	1.081009
C19	C21	1.383306
C20	H32	1.078900
C22	H33	1.090658
C23	H34	1.078959

Solvation input


CPCM Dielectric	-0.02694359Eh
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	-2061.44264315	Eh
Nuclear Repulsion	2362.48236619	Eh
Electronic Energy	-4423.92500934	Eh
One Electron Energy	-7536.51680784	Eh
Two Electron Energy	3112.59179849	Eh
Potential Energy	-4117.30071118	Eh
Kinetic Energy	2055.85806803	Eh
Virial Ratio	2.00271642
Dispersion correction	-0.018884659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.09628	11.00686	-0.08942
y	-19.37412	19.28588	-0.08824
z	7.71947	-6.65982	1.05965
μ [Debye]			2.71227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44264315	Eh
Final Single Point Energy	-2061.46152781
CPCM Dielectric	-0.02694359	Eh
Nuclear Repulsion	2362.48236619	Eh
Dispersion correction	-0.018884659	Eh

Report data

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