tetraconazole_CONF28_octanol

Title:	tetraconazole_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433245
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_CONF28_octanol
Cl	-1.418867	1.031851	-3.067697
Cl	-4.993415	2.827471	0.474661
F	3.973888	0.767019	1.363960
F	3.203585	-1.206511	1.781090
F	5.133339	-0.181468	-0.960927
F	4.354523	-2.173955	-0.513948
O	2.558735	-0.164851	-0.088585
N	-0.717437	-1.971961	0.176763
N	-0.169633	-2.213303	1.370181
N	-2.334678	-2.783283	1.374534
C	0.288679	0.141901	-0.666182
C	0.030392	-1.356993	-0.891865
C	1.341482	0.417460	0.399586
C	-1.007760	0.857668	-0.383370
C	-1.858991	1.272823	-1.407673
C	-1.450092	1.072557	0.920424
C	3.557526	-0.380159	0.764932
C	-3.080316	1.879515	-1.160575
C	-2.664270	1.675379	1.201818
C	-2.009014	-2.309106	0.196024
C	-3.471769	2.075267	0.152231
C	4.748675	-1.004610	0.039124
C	-1.175020	-2.698938	2.054510
H	0.698220	0.516628	-1.607933
H	-0.544420	-1.492655	-1.806689
H	0.967451	-1.896283	-1.023223
H	1.472284	1.494926	0.519963
H	1.076876	-0.015819	1.363663
H	-0.839607	0.763264	1.757935
H	-3.712746	2.191735	-1.979987
H	-2.970636	1.823043	2.227952
H	-2.657230	-2.201852	-0.660035
H	5.589959	-1.182989	0.710459
H	-1.066131	-3.009469	3.082237

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	1.734202
Cl2	C21	1.727767
F3	C17	1.359489
F4	C17	1.356727
F5	C22	1.351159
F6	C22	1.352262
O7	C13	1.434957
O7	C17	1.331327
N8	C20	1.334994
N8	C12	1.442012
N8	N9	1.335134
N9	C23	1.309561
N10	C23	1.346955
N10	C20	1.311406
C11	C13	1.523216
C11	H24	1.093178
C11	C12	1.537637
C11	C14	1.507667
C12	H25	1.088906
C12	H26	1.089113
C13	H27	1.092031
C13	H28	1.089583
C14	C15	1.395043
C14	C16	1.393454
C15	C18	1.385918
C16	C19	1.384487
C16	H29	1.081563
C17	C22	1.528258
C18	H30	1.081150
C18	C21	1.383840
C19	H31	1.081025
C19	C21	1.383329
C20	H32	1.079131
C22	H33	1.090994
C23	H34	1.079124

Solvation input


CPCM Dielectric	-0.02532346Eh
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	-2061.44233363	Eh
Nuclear Repulsion	2336.97078497	Eh
Electronic Energy	-4398.41311860	Eh
One Electron Energy	-7485.90387099	Eh
Two Electron Energy	3087.49075239	Eh
Potential Energy	-4117.28849686	Eh
Kinetic Energy	2055.84616323	Eh
Virial Ratio	2.00272208
Dispersion correction	-0.019289346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.69878	9.12295	0.42417
y	-5.45655	6.07832	0.62176
z	4.40899	-4.77922	-0.37024
μ [Debye]			2.13206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44233363	Eh
Final Single Point Energy	-2061.46162297
CPCM Dielectric	-0.02532346	Eh
Nuclear Repulsion	2336.97078497	Eh
Dispersion correction	-0.019289346	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License