fenbuconazole_CONF11_octanol

Title:	fenbuconazole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209242
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_CONF11_octanol
Cl	5.097659	-2.637677	-0.322600
N	-3.534464	0.263405	-0.204394
N	-4.094025	0.390015	1.002875
N	-4.886365	1.949347	-0.394078
N	0.311890	-2.252656	-1.104483
C	-1.098083	-0.331049	-0.027829
C	-0.979745	-0.405045	1.512060
C	-2.538128	-0.732020	-0.485421
C	-0.736218	1.028349	-0.608175
C	0.331550	0.106629	2.113382
C	1.558140	-0.553527	1.552502
C	-0.258730	-1.382535	-0.614847
C	-1.153965	2.188046	0.041748
C	-0.050972	1.149959	-1.813219
C	2.362496	0.101990	0.626038
C	1.887865	-1.859414	1.906739
C	-0.883891	3.437361	-0.496304
C	0.221401	2.399949	-2.351169
C	-4.013888	1.204137	-1.024918
C	-0.192928	3.548726	-1.694248
C	3.452197	-0.528673	0.044343
C	2.971538	-2.506397	1.337931
C	-4.895015	1.411806	0.842193
C	3.741812	-1.834019	0.401318
H	-1.143128	-1.444297	1.807364
H	-1.803132	0.155871	1.954013
H	-2.540975	-0.899394	-1.561517
H	-2.830733	-1.663819	-0.002287
H	0.274176	-0.065966	3.190653
H	0.406047	1.187223	1.983309
H	-1.691177	2.134255	0.980509
H	0.287410	0.269807	-2.345851
H	2.136813	1.122773	0.342634
H	1.284262	-2.391270	2.633100
H	-1.216185	4.325178	0.025817
H	0.762191	2.471214	-3.285983
H	-3.706561	1.297311	-2.055013
H	0.021803	4.523966	-2.111502
H	4.063574	-0.004357	-0.677964
H	3.211523	-3.522379	1.621799
H	-5.516480	1.779036	1.644223

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	1.734429
N2	C8	1.436152
N2	C19	1.337192
N2	N3	1.336651
N3	C23	1.308228
N4	C23	1.348106
N4	C19	1.309394
N5	C12	1.149983
C6	C8	1.563297
C6	C7	1.546201
C6	C9	1.521746
C6	C12	1.467899
C7	C10	1.530651
C7	H25	1.092677
C7	H26	1.089915
C8	H28	1.089626
C8	H27	1.089038
C9	C13	1.393488
C9	C14	1.391575
C10	C11	1.501638
C10	H29	1.092517
C10	H30	1.090941
C11	C16	1.392675
C11	C15	1.391052
C13	C17	1.386805
C13	H31	1.082942
C14	C18	1.387823
C14	H32	1.082990
C15	C21	1.386922
C15	H33	1.083166
C16	C22	1.384369
C16	H34	1.083885
C17	C20	1.387408
C17	H35	1.082242
C18	C20	1.386688
C18	H36	1.082317
C19	H37	1.078994
C20	H38	1.082268
C21	C24	1.383921
C21	H39	1.081858
C22	C24	1.386599
C22	H40	1.081847
C23	H41	1.079041

Solvation input


CPCM Dielectric	-0.03051298Eh
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	-1413.53957996	Eh
Nuclear Repulsion	2122.23260586	Eh
Electronic Energy	-3535.77218582	Eh
One Electron Energy	-6144.35432608	Eh
Two Electron Energy	2608.58214027	Eh
Potential Energy	-2822.28045916	Eh
Kinetic Energy	1408.74087920	Eh
Virial Ratio	2.00340638
Dispersion correction	-0.025840180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34742	13.54909	-0.79833
y	12.32466	-11.15532	1.16934
z	4.39913	-3.97879	0.42034
μ [Debye]			3.75410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53957996	Eh
Final Single Point Energy	-1413.56542014
CPCM Dielectric	-0.03051298	Eh
Nuclear Repulsion	2122.23260586	Eh
Dispersion correction	-0.025840180	Eh

Report data

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