fenbuconazole_CONF6_octanol

Title:	fenbuconazole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209224
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF6_octanol
Cl	5.179732	-0.987983	-0.761475
N	-3.827832	0.631870	0.172977
N	-4.281669	0.814596	1.417035
N	-5.756041	-0.361430	0.212142
N	-1.934575	-2.077688	-1.028277
C	-1.339260	0.240007	0.018573
C	-1.114903	0.042087	1.537796
C	-2.561429	1.160766	-0.260455
C	-0.132224	0.882233	-0.663861
C	-0.198354	-1.116721	1.937225
C	1.166486	-1.112712	1.306163
C	-1.646249	-1.059566	-0.578083
C	0.592686	0.247252	-1.664493
C	0.257436	2.159011	-0.263678
C	2.047592	-0.054115	1.515626
C	1.572243	-2.151013	0.476502
C	1.698927	0.861885	-2.233576
C	1.352590	2.779310	-0.843054
C	-4.719599	-0.071792	-0.533547
C	2.083623	2.129226	-1.826634
C	3.280846	-0.010921	0.890568
C	2.809367	-2.131610	-0.153318
C	-5.435456	0.200069	1.395002
C	3.648022	-1.051565	0.050919
H	-2.077560	-0.124901	2.021958
H	-0.736341	0.984000	1.938757
H	-2.410324	2.114975	0.239738
H	-2.625568	1.353885	-1.330235
H	-0.695780	-2.064358	1.719092
H	-0.102269	-1.078172	3.025653
H	0.318766	-0.743623	-2.002307
H	-0.278632	2.683888	0.517833
H	1.764932	0.765579	2.165063
H	0.908222	-2.988524	0.298934
H	2.262798	0.340187	-2.995681
H	1.638758	3.770620	-0.515984
H	-4.574414	-0.332534	-1.570384
H	2.947552	2.606599	-2.270460
H	3.943279	0.828669	1.051367
H	3.103461	-2.944900	-0.803148
H	-6.077175	0.162858	2.261500

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	C24	1.734982
N2	C8	1.439226
N2	C19	1.337746
N2	N3	1.336801
N3	C23	1.307422
N4	C23	1.348041
N4	C19	1.309257
N5	C12	1.149947
C6	C8	1.555426
C6	C7	1.548401
C6	C9	1.528105
C6	C12	1.462577
C7	C10	1.530504
C7	H26	1.091457
C7	H25	1.090416
C8	H28	1.088962
C8	H27	1.087907
C9	C14	1.393608
C9	C13	1.389230
C10	C11	1.503677
C10	H30	1.093341
C10	H29	1.092259
C11	C15	1.393144
C11	C16	1.389620
C13	C17	1.387587
C13	H31	1.082120
C14	C18	1.385572
C14	H32	1.083339
C15	C21	1.383285
C15	H33	1.083311
C16	C22	1.388354
C16	H34	1.083457
C17	C20	1.385549
C17	H35	1.082092
C18	C20	1.387245
C18	H36	1.082387
C19	H37	1.078933
C20	H38	1.082238
C21	C24	1.386639
C21	H39	1.081474
C22	C24	1.382589
C22	H40	1.081763
C23	H41	1.078891

Solvation input


CPCM Dielectric	-0.02977578Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.53956759	Eh
Nuclear Repulsion	2139.63703006	Eh
Electronic Energy	-3553.17659765	Eh
One Electron Energy	-6178.79583453	Eh
Two Electron Energy	2625.61923688	Eh
Potential Energy	-2822.29297520	Eh
Kinetic Energy	1408.75340761	Eh
Virial Ratio	2.00339744
Dispersion correction	-0.026838386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.56317	10.45560	0.89243
y	7.20373	-5.15149	2.05224
z	5.02737	-4.67433	0.35304
μ [Debye]			5.75858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53956759	Eh
Final Single Point Energy	-1413.56640598
CPCM Dielectric	-0.02977578	Eh
Nuclear Repulsion	2139.63703006	Eh
Dispersion correction	-0.026838386	Eh

Report data

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