fenbuconazole_CONF59_octanol

Title:	fenbuconazole_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209225
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF59_octanol
Cl	5.477846	-0.394760	3.616917
N	-3.261013	0.578977	0.229667
N	-2.807657	1.058284	1.392141
N	-3.916138	2.646082	0.268794
N	-1.521815	-3.368302	-1.736519
C	-1.565476	-0.912275	-0.839037
C	-0.463017	-0.815170	0.236668
C	-2.980912	-0.761299	-0.202542
C	-1.417846	0.089418	-1.978050
C	0.940485	-1.042766	-0.303782
C	2.042723	-0.873997	0.710936
C	-1.534066	-2.280601	-1.363760
C	-1.848237	-0.219762	-3.265263
C	-0.940771	1.373016	-1.723373
C	3.368180	-0.931260	0.278071
C	1.810620	-0.666179	2.066315
C	-1.794847	0.728257	-4.277270
C	-0.888778	2.320944	-2.734616
C	-3.917202	1.539021	-0.430209
C	-1.314550	2.002586	-4.015736
C	4.426690	-0.787514	1.157856
C	2.859766	-0.518641	2.965526
C	-3.226444	2.297353	1.373436
C	4.161488	-0.580434	2.503821
H	-0.692892	-1.553032	1.009124
H	-0.532773	0.157651	0.723097
H	-3.739116	-1.037044	-0.934117
H	-3.080274	-1.432781	0.649678
H	1.134941	-0.360845	-1.135445
H	1.015126	-2.049457	-0.727062
H	-2.231727	-1.206130	-3.497617
H	-0.600450	1.654749	-0.735402
H	3.581879	-1.090090	-0.772458
H	0.802439	-0.613571	2.455395
H	-2.129861	0.465144	-5.272075
H	-0.513356	3.311881	-2.515315
H	-4.371636	1.382065	-1.396117
H	-1.271013	2.741884	-4.804813
H	5.445145	-0.834188	0.796316
H	2.652368	-0.356730	4.014783
H	-3.028818	2.976652	2.188104

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	1.733856
N2	C8	1.435828
N2	C19	1.337051
N2	N3	1.336642
N3	C23	1.308061
N4	C23	1.348156
N4	C19	1.309271
N5	C12	1.149866
C6	C8	1.559288
C6	C7	1.543369
C6	C9	1.523986
C6	C12	1.465823
C7	C10	1.521086
C7	H25	1.092690
C7	H26	1.089890
C8	H28	1.089514
C8	H27	1.089087
C9	C14	1.392869
C9	C13	1.392029
C10	C11	1.507668
C10	H30	1.094607
C10	H29	1.092929
C11	C15	1.395524
C11	C16	1.390724
C13	C17	1.387713
C13	H31	1.083501
C14	C18	1.387041
C14	H32	1.082256
C15	C21	1.383881
C15	H33	1.083746
C16	C22	1.389624
C16	H34	1.081933
C17	C20	1.386723
C17	H35	1.082174
C18	C20	1.387048
C18	H36	1.082123
C19	H37	1.078946
C20	H38	1.082174
C21	C24	1.387385
C21	H39	1.081730
C22	C24	1.382559
C22	H40	1.081744
C23	H41	1.078975

Solvation input


CPCM Dielectric	-0.03045278Eh
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	-1413.54207245	Eh
Nuclear Repulsion	2032.92140742	Eh
Electronic Energy	-3446.46347987	Eh
One Electron Energy	-5965.03991780	Eh
Two Electron Energy	2518.57643793	Eh
Potential Energy	-2822.26644048	Eh
Kinetic Energy	1408.72436803	Eh
Virial Ratio	2.00341991
Dispersion correction	-0.022440200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.42158	13.58892	-0.83266
y	2.53504	-1.95988	0.57516
z	-14.28593	13.21586	-1.07008
μ [Debye]			3.74361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54207245	Eh
CPCM Dielectric	-0.03045278	Eh
Nuclear Repulsion	2032.92140742	Eh
Dispersion correction	-0.022440200	Eh

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