fenbuconazole_CONF12_octanol

Title:	fenbuconazole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209241
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_CONF12_octanol
Cl	5.019647	-2.721905	-0.088824
N	-3.538767	0.321442	-0.100927
N	-4.040256	0.704937	1.077764
N	-4.812100	2.015829	-0.564108
N	0.188928	-2.474469	-0.621272
C	-1.120605	-0.329970	0.102814
C	-0.942790	-0.113277	1.623317
C	-2.591307	-0.751559	-0.219359
C	-0.737038	0.875384	-0.741975
C	0.400854	0.467809	2.073617
C	1.594908	-0.296171	1.578150
C	-0.338968	-1.506703	-0.293681
C	-1.087655	2.154953	-0.316565
C	-0.097901	0.733063	-1.969847
C	1.936483	-1.525758	2.135387
C	2.356159	0.180779	0.515873
C	-0.799517	3.264088	-1.097389
C	0.193530	1.842847	-2.750229
C	-4.005924	1.116293	-1.069424
C	-0.155663	3.112896	-2.317034
C	2.986150	-2.275507	1.632771
C	3.411133	-0.555060	-0.002673
C	-4.796084	1.721773	0.751066
C	3.709975	-1.784973	0.556768
H	-1.113766	-1.073565	2.116088
H	-1.737155	0.542499	1.979284
H	-2.643931	-1.120519	-1.242577
H	-2.895678	-1.561222	0.443245
H	0.389814	0.476602	3.165931
H	0.480814	1.509989	1.762355
H	-1.585286	2.305433	0.633326
H	0.190764	-0.246146	-2.331010
H	1.368492	-1.916667	2.971549
H	2.123569	1.142105	0.074687
H	-1.080857	4.248801	-0.747740
H	0.698614	1.709718	-3.698109
H	-3.738292	0.995591	-2.107478
H	0.072816	3.978750	-2.924690
H	3.235262	-3.231147	2.074192
H	3.987713	-0.169230	-0.832725
H	-5.363183	2.268619	1.488310

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	1.734898
N2	C8	1.436328
N2	C19	1.337165
N2	N3	1.337113
N3	C23	1.308420
N4	C23	1.347742
N4	C19	1.309362
N5	C12	1.150027
C6	C8	1.563489
C6	C7	1.546125
C6	C9	1.521075
C6	C12	1.467265
C7	C10	1.531604
C7	H25	1.092799
C7	H26	1.089849
C8	H28	1.089605
C8	H27	1.088979
C9	C13	1.393271
C9	C14	1.391553
C10	C11	1.501638
C10	H29	1.092405
C10	H30	1.090604
C11	C15	1.392505
C11	C16	1.391193
C13	C17	1.386683
C13	H31	1.082854
C14	C18	1.387641
C14	H32	1.082874
C15	C21	1.384394
C15	H33	1.083785
C16	C22	1.386838
C16	H34	1.083001
C17	C20	1.387422
C17	H35	1.082158
C18	C20	1.386585
C18	H36	1.082271
C19	H37	1.078773
C20	H38	1.082198
C21	C24	1.386481
C21	H39	1.081738
C22	C24	1.383823
C22	H40	1.081802
C23	H41	1.078967

Solvation input


CPCM Dielectric	-0.03062854Eh
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	-1413.53944607	Eh
Nuclear Repulsion	2126.49584906	Eh
Electronic Energy	-3540.03529513	Eh
One Electron Energy	-6152.86932733	Eh
Two Electron Energy	2612.83403220	Eh
Potential Energy	-2822.28485992	Eh
Kinetic Energy	1408.74541385	Eh
Virial Ratio	2.00340305
Dispersion correction	-0.026005179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.87326	13.10394	-0.76933
y	13.01809	-11.80058	1.21751
z	2.80812	-2.57651	0.23161
μ [Debye]			3.70775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53944607	Eh
Final Single Point Energy	-1413.56545125
CPCM Dielectric	-0.03062854	Eh
Nuclear Repulsion	2126.49584906	Eh
Dispersion correction	-0.026005179	Eh

Report data

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