tetraconazole_CONF280_octanol

Title:	tetraconazole_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206147
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_CONF280_octanol
Cl	-2.264535	-0.131913	-2.761061
Cl	-3.514903	3.582129	0.849571
F	3.531431	-1.267807	0.201971
F	4.307101	0.112394	-1.263212
F	5.214671	0.533035	1.273459
F	3.167679	0.825431	1.980429
O	2.222026	0.394671	-0.515964
N	-0.917678	-2.376119	0.597818
N	-1.744888	-3.002129	-0.238774
N	-2.694571	-2.772579	1.775053
C	0.170878	-0.839730	-0.961152
C	0.360103	-1.879775	0.145917
C	1.497081	-0.341304	-1.514220
C	-0.749799	0.276349	-0.529631
C	-1.875277	0.648918	-1.263262
C	-0.515868	0.974425	0.655458
C	3.463770	0.026827	-0.203161
C	-2.731813	1.656880	-0.844373
C	-1.346730	1.988992	1.096031
C	-1.496240	-2.239213	1.791822
C	-2.454223	2.320663	0.334898
C	3.981798	0.942756	0.905389
C	-2.794756	-3.224002	0.510377
H	-0.283469	-1.367296	-1.801742
H	0.949632	-2.716428	-0.230240
H	0.875483	-1.480971	1.018059
H	2.074239	-1.186085	-1.895175
H	1.319143	0.337130	-2.348925
H	0.343238	0.730261	1.265162
H	-3.605292	1.920187	-1.423817
H	-1.129435	2.506523	2.019836
H	-1.014058	-1.757549	2.628138
H	4.020790	1.986259	0.589090
H	-3.668134	-3.731253	0.130366

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	1.733384
Cl2	C21	1.726623
F3	C17	1.358229
F4	C17	1.357290
F5	C22	1.350305
F6	C22	1.353612
O7	C13	1.436565
O7	C17	1.332322
N8	C12	1.443363
N8	C20	1.333838
N8	N9	1.332686
N9	C23	1.308693
N10	C23	1.346560
N10	C20	1.311777
C11	C12	1.530719
C11	C13	1.520897
C11	C14	1.509798
C11	H24	1.091489
C12	H25	1.090425
C12	H26	1.088712
C13	H27	1.091739
C13	H28	1.090260
C14	C16	1.395159
C14	C15	1.394175
C15	C18	1.387483
C16	C19	1.383395
C16	H29	1.081396
C17	C22	1.528451
C18	C21	1.381428
C18	H30	1.080764
C19	C21	1.384150
C19	H31	1.080958
C20	H32	1.078853
C22	H33	1.091084
C23	H34	1.079121

Solvation input


CPCM Dielectric	-0.02753409Eh
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	-2061.44190964	Eh
Nuclear Repulsion	2359.72976453	Eh
Electronic Energy	-4421.17167417	Eh
One Electron Energy	-7531.00677445	Eh
Two Electron Energy	3109.83510028	Eh
Potential Energy	-4117.30359924	Eh
Kinetic Energy	2055.86168959	Eh
Virial Ratio	2.00271430
Dispersion correction	-0.019722704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48263	8.85778	1.37515
y	-9.50689	10.33821	0.83132
z	0.52426	-1.05056	-0.52630
μ [Debye]			4.29792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44190964	Eh
Final Single Point Energy	-2061.46163235
CPCM Dielectric	-0.02753409	Eh
Nuclear Repulsion	2359.72976453	Eh
Dispersion correction	-0.019722704	Eh

Report data

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