tetraconazole_CONF242_octanol

Title:	tetraconazole_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433257
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_CONF242_octanol
Cl	-1.585093	0.024116	-2.585797
Cl	-4.745875	3.195531	0.319867
F	4.118678	1.447833	0.581403
F	3.579934	-0.171124	1.906189
F	5.096247	-0.352392	-1.251269
F	4.533820	-1.998681	0.071699
O	2.632427	-0.067965	-0.110670
N	-0.969494	-2.147752	0.716851
N	-1.084095	-2.897075	-0.379642
N	-2.937746	-3.044268	0.866221
C	0.248898	-0.165901	-0.062646
C	0.196022	-1.326540	0.936496
C	1.465767	0.717861	0.177987
C	-1.006986	0.667339	-0.000105
C	-1.886606	0.808899	-1.071276
C	-1.338277	1.334505	1.178503
C	3.742815	0.144007	0.593881
C	-3.036947	1.580513	-0.983942
C	-2.476196	2.111938	1.297490
C	-2.082760	-2.236824	1.446802
C	-3.318757	2.228054	0.204791
C	4.892430	-0.696313	0.039109
C	-2.277169	-3.417510	-0.246433
H	0.348095	-0.595286	-1.060638
H	1.080965	-1.954788	0.842784
H	0.156597	-0.967195	1.965077
H	1.445457	1.575246	-0.496237
H	1.482204	1.094937	1.203290
H	-0.691284	1.248821	2.043096
H	-3.699347	1.671926	-1.833552
H	-2.697406	2.615672	2.228065
H	-2.219045	-1.710987	2.378966
H	5.814271	-0.556040	0.605465
H	-2.686327	-4.095837	-0.979165

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	1.732215
Cl2	C21	1.727981
F3	C17	1.356979
F4	C17	1.359408
F5	C22	1.350888
F6	C22	1.351231
O7	C13	1.435946
O7	C17	1.332023
N8	C20	1.334213
N8	N9	1.333010
N8	C12	1.442588
N9	C23	1.308443
N10	C20	1.311503
N10	C23	1.346726
C11	C13	1.523059
C11	H24	1.090963
C11	C12	1.532372
C11	C14	1.508458
C12	H25	1.089312
C12	H26	1.090258
C13	H28	1.092567
C13	H27	1.090917
C14	C15	1.393262
C14	C16	1.394267
C15	C18	1.387912
C16	H29	1.083265
C16	C19	1.383264
C17	C22	1.528242
C18	C21	1.382683
C18	H30	1.081188
C19	H31	1.081042
C19	C21	1.384696
C20	H32	1.078892
C22	H33	1.090975
C23	H34	1.079089

Solvation input


CPCM Dielectric	-0.03017626Eh
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	-2061.44269978	Eh
Nuclear Repulsion	2316.10304100	Eh
Electronic Energy	-4377.54574077	Eh
One Electron Energy	-7444.02778673	Eh
Two Electron Energy	3066.48204595	Eh
Potential Energy	-4117.29582338	Eh
Kinetic Energy	2055.85312360	Eh
Virial Ratio	2.00271886
Dispersion correction	-0.018709298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03154	10.19841	1.16687
y	-4.92753	6.37210	1.44457
z	8.21235	-6.54112	1.67123
μ [Debye]			6.35010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44269978	Eh
Final Single Point Energy	-2061.46140907
CPCM Dielectric	-0.03017626	Eh
Nuclear Repulsion	2316.103041	Eh
Dispersion correction	-0.018709298	Eh

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