fenbuconazole_CONF22_octanol

Title:	fenbuconazole_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209236
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_CONF22_octanol
Cl	5.287235	-0.251908	3.763654
N	-3.110489	0.711951	0.279686
N	-2.535961	1.315874	1.324817
N	-3.729807	2.785468	0.129213
N	-1.596530	-3.471562	-1.384133
C	-1.539521	-0.935858	-0.747381
C	-0.346943	-0.764472	0.218853
C	-2.891323	-0.676694	-0.015240
C	-1.462850	-0.061357	-1.992296
C	1.018646	-1.048155	-0.406853
C	2.110713	-0.860074	0.608275
C	-1.573331	-2.351303	-1.126475
C	-1.975825	-0.494595	-3.211381
C	-0.959281	1.234380	-1.901888
C	2.565732	-1.926380	1.378042
C	2.659457	0.399125	0.836923
C	-1.976184	0.343688	-4.317746
C	-0.960483	2.072295	-3.006693
C	-3.814011	1.602835	-0.426508
C	-1.467869	1.630005	-4.219840
C	3.541410	-1.750380	2.348331
C	3.633905	0.596601	1.803340
C	-2.934772	2.555438	1.193109
C	4.066952	-0.485092	2.553611
H	-0.506750	-1.435096	1.067273
H	-0.364835	0.243369	0.634117
H	-3.715799	-1.013134	-0.642274
H	-2.925733	-1.243441	0.914472
H	1.189866	-0.385024	-1.257164
H	1.050517	-2.068652	-0.796891
H	-2.382937	-1.493124	-3.316371
H	-0.558198	1.610154	-0.969279
H	2.158211	-2.917979	1.220376
H	2.328813	1.248094	0.250089
H	-2.375544	-0.014748	-5.257581
H	-0.563323	3.074672	-2.914223
H	-4.365031	1.341457	-1.316658
H	-1.466275	2.283408	-5.082523
H	3.885432	-2.593055	2.932875
H	4.049135	1.582553	1.963675
H	-2.646835	3.322194	1.895758

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	1.734263
N2	C8	1.436437
N2	C19	1.336910
N2	N3	1.336826
N3	C23	1.308784
N4	C23	1.347913
N4	C19	1.309403
N5	C12	1.149742
C6	C8	1.559027
C6	C7	1.544417
C6	C9	1.523300
C6	C12	1.465722
C7	C10	1.528665
C7	H25	1.093202
C7	H26	1.090187
C8	H28	1.089381
C8	H27	1.089093
C9	C14	1.393086
C9	C13	1.391764
C10	C11	1.502821
C10	H30	1.092959
C10	H29	1.091828
C11	C16	1.392473
C11	C15	1.391615
C13	C17	1.388079
C13	H31	1.083431
C14	C18	1.386614
C14	H32	1.082512
C15	C21	1.387222
C15	H33	1.083605
C16	C22	1.386545
C16	H34	1.083720
C17	C20	1.386572
C17	H35	1.082245
C18	C20	1.387367
C18	H36	1.082149
C19	H37	1.079031
C20	H38	1.082201
C21	C24	1.385384
C21	H39	1.081732
C22	C24	1.385820
C22	H40	1.081769
C23	H41	1.079138

Solvation input


CPCM Dielectric	-0.03072930Eh
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	-1413.54384835	Eh
Nuclear Repulsion	2038.45851525	Eh
Electronic Energy	-3452.00236360	Eh
One Electron Energy	-5976.17880577	Eh
Two Electron Energy	2524.17644218	Eh
Potential Energy	-2822.26855945	Eh
Kinetic Energy	1408.72471111	Eh
Virial Ratio	2.00342092
Dispersion correction	-0.022820155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86816	13.05242	-0.81574
y	1.77591	-1.27070	0.50521
z	-15.16281	14.08237	-1.08044
μ [Debye]			3.67291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54384835	Eh
Final Single Point Energy	-1413.5666685
CPCM Dielectric	-0.0307293	Eh
Nuclear Repulsion	2038.45851525	Eh
Dispersion correction	-0.022820155	Eh

Report data

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