fenbuconazole_CONF28_octanol

Title:	fenbuconazole_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209235
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_CONF28_octanol
Cl	6.260576	-1.304275	2.680120
N	-3.622808	0.929842	0.448925
N	-3.838635	2.130874	-0.092804
N	-5.646068	0.831265	-0.325593
N	-2.418923	-2.489595	-0.431038
C	-1.407476	-0.116675	-0.007257
C	-0.036159	-0.330515	0.671745
C	-2.342941	0.586263	1.008822
C	-1.301178	0.696277	-1.290049
C	0.989104	-1.036623	-0.212843
C	2.318543	-1.126155	0.481078
C	-1.975314	-1.440315	-0.274360
C	-0.679149	1.942168	-1.244621
C	-1.830607	0.256514	-2.496177
C	2.632751	-2.210194	1.295450
C	3.250303	-0.098623	0.361595
C	-0.584007	2.725531	-2.382304
C	-1.737807	1.043116	-3.637855
C	-4.708999	0.163051	0.299479
C	-1.114504	2.278654	-3.585750
C	3.840572	-2.274251	1.974453
C	4.463347	-0.143886	1.031651
C	-5.061170	2.026701	-0.542380
C	4.747284	-1.235643	1.836531
H	-0.186104	-0.897873	1.593906
H	0.346582	0.646315	0.974523
H	-2.492087	-0.050328	1.880501
H	-1.872909	1.506460	1.350247
H	1.101611	-0.493972	-1.153732
H	0.636819	-2.039072	-0.468513
H	-0.263822	2.319545	-0.318244
H	-2.323292	-0.704919	-2.568960
H	1.928089	-3.026172	1.403772
H	3.033129	0.755407	-0.269265
H	-0.096275	3.690079	-2.327508
H	-2.156632	0.681773	-4.568054
H	-4.773368	-0.849647	0.666256
H	-1.040508	2.891145	-4.474929
H	4.068430	-3.126513	2.600409
H	5.176025	0.662574	0.922562
H	-5.555590	2.846783	-1.039568

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	1.733899
N2	C8	1.438607
N2	C19	1.337951
N2	N3	1.335114
N3	C23	1.306737
N4	C23	1.348395
N4	C19	1.309704
N5	C12	1.149924
C6	C8	1.549720
C6	C7	1.545083
C6	C9	1.522414
C6	C12	1.464857
C7	C10	1.527170
C7	H25	1.093051
C7	H26	1.091953
C8	H27	1.089641
C8	H28	1.088239
C9	C13	1.393280
C9	C14	1.388680
C10	C11	1.502315
C10	H30	1.092875
C10	H29	1.091971
C11	C16	1.392219
C11	C15	1.391786
C13	C17	1.384569
C13	H31	1.083090
C14	C18	1.389526
C14	H32	1.082769
C15	C21	1.387076
C15	H33	1.083560
C16	C22	1.386542
C16	H34	1.083751
C17	C20	1.389031
C17	H35	1.082237
C18	C20	1.384838
C18	H36	1.082245
C19	H37	1.078993
C20	H38	1.082248
C21	C24	1.385589
C21	H39	1.081707
C22	C24	1.385780
C22	H40	1.081752
C23	H41	1.078972

Solvation input


CPCM Dielectric	-0.03275533Eh
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	-1413.54456933	Eh
Nuclear Repulsion	2015.53964582	Eh
Electronic Energy	-3429.08421515	Eh
One Electron Energy	-5930.47950713	Eh
Two Electron Energy	2501.39529198	Eh
Potential Energy	-2822.28859898	Eh
Kinetic Energy	1408.74402965	Eh
Virial Ratio	2.00340767
Dispersion correction	-0.022201778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.40048	13.45344	1.05296
y	6.32733	-5.26969	1.05763
z	-9.16532	9.62642	0.46110
μ [Debye]			3.97036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54456933	Eh
Final Single Point Energy	-1413.56677111
CPCM Dielectric	-0.03275533	Eh
Nuclear Repulsion	2015.53964582	Eh
Dispersion correction	-0.022201778	Eh

Report data

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