tetraconazole_CONF166_octanol

Title:	tetraconazole_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206193
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_CONF166_octanol
Cl	-1.447076	0.202122	-2.982969
Cl	-2.606642	3.746703	0.843211
F	3.793775	0.466055	-1.317619
F	2.055645	1.550111	-0.639726
F	4.466771	-0.124992	1.277793
F	2.699439	0.949580	1.982897
O	2.220197	-0.632232	-0.181457
N	-1.327719	-2.802869	0.697914
N	-1.684882	-2.582615	1.964029
N	-3.428007	-3.339458	0.783305
C	0.031842	-1.416895	-0.827182
C	0.011960	-2.523192	0.229145
C	1.458041	-1.138471	-1.285594
C	-0.657625	-0.145004	-0.401070
C	-1.337394	0.661207	-1.312357
C	-0.591502	0.314870	0.911817
C	2.875782	0.518985	-0.316461
C	-1.942015	1.854043	-0.948302
C	-1.182032	1.501750	1.309081
C	-2.376172	-3.251082	0.004535
C	-1.856405	2.262494	0.370428
C	3.602277	0.870925	0.980817
C	-2.950049	-2.916942	1.969109
H	-0.469966	-1.815518	-1.712758
H	0.433859	-3.430604	-0.204608
H	0.608169	-2.282966	1.106272
H	1.936585	-2.059529	-1.622946
H	1.447410	-0.446667	-2.129098
H	-0.075079	-0.264433	1.663466
H	-2.467283	2.449817	-1.681778
H	-1.112689	1.823527	2.338797
H	-2.328166	-3.505024	-1.043220
H	4.144343	1.814752	0.902517
H	-3.550278	-2.858021	2.863777

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	1.736011
Cl2	C21	1.728946
F3	C17	1.359349
F4	C17	1.356593
F5	C22	1.351812
F6	C22	1.351099
O7	C13	1.433973
O7	C17	1.331660
N8	C12	1.446618
N8	C20	1.334512
N8	N9	1.333838
N9	C23	1.308605
N10	C23	1.346512
N10	C20	1.311735
C11	C12	1.529743
C11	C13	1.523714
C11	C14	1.508192
C11	H24	1.093141
C12	H25	1.090659
C12	H26	1.087440
C13	H27	1.091402
C13	H28	1.090965
C14	C15	1.393738
C14	C16	1.392670
C15	C18	1.385987
C16	C19	1.383918
C16	H29	1.080398
C17	C22	1.527936
C18	C21	1.383188
C18	H30	1.081129
C19	C21	1.383683
C19	H31	1.081048
C20	H32	1.079158
C22	H33	1.091227
C23	H34	1.078971

Solvation input


CPCM Dielectric	-0.02863511Eh
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	-2061.44064668	Eh
Nuclear Repulsion	2403.22392600	Eh
Electronic Energy	-4464.66457268	Eh
One Electron Energy	-7618.59026724	Eh
Two Electron Energy	3153.92569456	Eh
Potential Energy	-4117.29870494	Eh
Kinetic Energy	2055.85805826	Eh
Virial Ratio	2.00271545
Dispersion correction	-0.020023239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.84220	9.35305	1.51085
y	-18.01752	17.61077	-0.40676
z	2.09998	-3.23611	-1.13613
μ [Debye]			4.91488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44064668	Eh
Final Single Point Energy	-2061.46066992
CPCM Dielectric	-0.02863511	Eh
Nuclear Repulsion	2403.223926	Eh
Dispersion correction	-0.020023239	Eh

Report data

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