tetraconazole_CONF607_octanol

Title:	tetraconazole_CONF607_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206070
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_CONF607_octanol
Cl	-1.630036	0.760480	-3.105369
Cl	-3.291551	3.617245	1.093701
F	2.701253	0.000131	1.832171
F	3.890555	-1.170928	0.465525
F	4.464207	1.080817	-0.999628
F	5.004946	1.213660	1.112721
O	2.096928	-0.093262	-0.315417
N	-1.426628	-2.674113	-0.115075
N	-2.563079	-2.180379	0.379226
N	-1.772518	-3.799753	1.707603
C	0.021754	-0.910066	-1.135450
C	-0.846606	-2.160780	-1.333713
C	1.265157	-1.259378	-0.337058
C	-0.775566	0.242445	-0.574890
C	-1.569217	1.042885	-1.393895
C	-0.798164	0.531328	0.786395
C	3.120753	-0.059337	0.541164
C	-2.345507	2.079550	-0.900289
C	-1.560055	1.559016	1.313682
C	-0.965749	-3.638250	0.687653
C	-2.330258	2.327943	0.460059
C	3.964267	1.181324	0.251923
C	-2.730301	-2.881975	1.470585
H	0.363399	-0.647305	-2.140110
H	-1.660032	-1.947642	-2.024223
H	-0.248166	-2.954637	-1.781029
H	1.030857	-1.590747	0.677113
H	1.789464	-2.074078	-0.841408
H	-0.214049	-0.058628	1.478612
H	-2.949273	2.678023	-1.567583
H	-1.550063	1.750768	2.377299
H	-0.062762	-4.192940	0.483397
H	3.386608	2.101848	0.341851
H	-3.580577	-2.733115	2.117703

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	1.735683
Cl2	C21	1.728550
F3	C17	1.358755
F4	C17	1.354234
F5	C22	1.351452
F6	C22	1.350937
O7	C13	1.432528
O7	C17	1.335328
N8	C12	1.443958
N8	C20	1.336541
N8	N9	1.334027
N9	C23	1.308153
N10	C23	1.347532
N10	C20	1.310442
C11	C12	1.535462
C11	C13	1.518387
C11	C14	1.509380
C11	H24	1.093209
C12	H26	1.090152
C12	H25	1.088069
C13	H27	1.092357
C13	H28	1.092247
C14	C15	1.393325
C14	C16	1.391783
C15	C18	1.385982
C16	C19	1.383710
C16	H29	1.080927
C17	C22	1.527880
C18	C21	1.382924
C18	H30	1.080733
C19	C21	1.383161
C19	H31	1.080810
C20	H32	1.079253
C22	H33	1.090478
C23	H34	1.078837

Solvation input


CPCM Dielectric	-0.02960905Eh
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	-2061.44120608	Eh
Nuclear Repulsion	2343.23939079	Eh
Electronic Energy	-4404.68059688	Eh
One Electron Energy	-7498.11452757	Eh
Two Electron Energy	3093.43393069	Eh
Potential Energy	-4117.29975268	Eh
Kinetic Energy	2055.85854659	Eh
Virial Ratio	2.00271549
Dispersion correction	-0.018952417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.88155	12.14983	0.26828
y	-16.25730	15.82175	-0.43555
z	-0.28975	-0.78310	-1.07284
μ [Debye]			3.02108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44120608	Eh
Final Single Point Energy	-2061.4601585
CPCM Dielectric	-0.02960905	Eh
Nuclear Repulsion	2343.23939079	Eh
Dispersion correction	-0.018952417	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License