fenbuconazole_CONF20_octanol

Title:	fenbuconazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466541
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF20_octanol
Cl	-2.232053	-3.943487	-2.031957
N	1.577639	3.057063	0.440234
N	0.823323	4.165425	0.537785
N	1.782185	4.051576	-1.409021
N	-1.804363	2.209131	1.420559
C	0.513515	1.002060	1.351692
C	0.587951	0.074167	2.592852
C	1.601630	2.090042	1.520292
C	0.736747	0.265383	0.032803
C	-0.641070	-0.802830	2.847424
C	-1.074571	-1.637315	1.674137
C	-0.789056	1.672526	1.369845
C	1.923209	-0.447529	-0.140943
C	-0.175196	0.307379	-1.014010
C	-0.235504	-2.618058	1.149861
C	-2.302162	-1.423884	1.058016
C	2.179966	-1.118058	-1.325039
C	0.077921	-0.373882	-2.198517
C	2.158603	2.973778	-0.736859
C	1.252682	-1.090031	-2.358584
C	-0.585958	-3.335022	0.019107
C	-2.677353	-2.138400	-0.072163
C	0.961643	4.764837	-0.598970
C	-1.805347	-3.078574	-0.591131
H	0.741933	0.696056	3.477638
H	1.480849	-0.543308	2.492346
H	1.460522	2.643282	2.446561
H	2.584996	1.625196	1.547243
H	-1.474447	-0.181071	3.180086
H	-0.393755	-1.449111	3.693462
H	2.659380	-0.496051	0.652591
H	-1.103557	0.855962	-0.919423
H	0.721473	-2.817917	1.617330
H	-2.978442	-0.674095	1.450708
H	3.103700	-1.671085	-1.435712
H	-0.654202	-0.343344	-2.995117
H	2.818774	2.194349	-1.081557
H	1.445883	-1.623007	-3.280382
H	0.086814	-4.079697	-0.384965
H	-3.632424	-1.949057	-0.543894
H	0.502670	5.698866	-0.876193
H	2.066740	4.292361	-2.352517

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.733820
N2	C8	1.449907
N2	N3	1.344238
N2	C19	1.315296
N3	C23	1.292532
N4	C23	1.355807
N4	C19	1.324817
N4	H42	1.014462
N5	C12	1.149506
C6	C7	1.551452
C6	C12	1.465109
C6	C9	1.527087
C6	C8	1.547942
C7	H26	1.090249
C7	H25	1.092384
C7	C10	1.531151
C8	H28	1.088033
C8	H27	1.088099
C9	C13	1.395035
C9	C14	1.388964
C10	H29	1.091680
C10	H30	1.092989
C10	C11	1.503626
C11	C16	1.390014
C11	C15	1.393110
C13	C17	1.384780
C13	H31	1.083512
C14	C18	1.389691
C14	H32	1.082471
C15	C21	1.384001
C15	H33	1.083640
C16	C22	1.388743
C16	H34	1.083395
C17	H35	1.082299
C17	C20	1.388833
C18	H36	1.082362
C18	C20	1.385119
C19	H37	1.078032
C20	H38	1.082174
C21	C24	1.387467
C21	H39	1.081867
C22	H40	1.081916
C22	C24	1.383347
C23	H41	1.076995

Solvation input


CPCM Dielectric	-0.11794970Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1413.99021214	Eh
Nuclear Repulsion	2202.06365473	Eh
Electronic Energy	-3616.05386688	Eh
One Electron Energy	-6282.80635779	Eh
Two Electron Energy	2666.75249091	Eh
Potential Energy	-2823.03415102	Eh
Kinetic Energy	1409.04393887	Eh
Virial Ratio	2.00351038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.59006	-6.75348	5.83658
y	7.76885	-2.26829	5.50056
z	8.84290	-9.87606	-1.03316
μ [Debye]			20.55389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99021214	Eh
Dispersion correction	-0.02842464	Eh
Final Single Point Energy	-1414.01863678	Eh
CPCM Dielectric	-0.1179497	Eh
Nuclear Repulsion	2202.06365473	Eh

Report data

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