fenbuconazole_CONF107_water

Title:	fenbuconazole_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209214
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_CONF107_water
Cl	6.296892	-1.860887	2.651409
N	-3.685352	0.897756	0.374829
N	-4.597100	-0.080056	0.378981
N	-5.324160	1.667171	-0.826987
N	-2.121683	-2.350860	-0.574293
C	-1.363944	0.087663	-0.010858
C	-0.019393	-0.050873	0.736827
C	-2.385917	0.721032	0.964177
C	-1.269822	0.943505	-1.266539
C	1.097376	-0.610183	-0.131973
C	2.376875	-0.911889	0.603457
C	-1.812244	-1.267067	-0.340271
C	-1.870398	0.570107	-2.462776
C	-0.638793	2.184213	-1.190059
C	2.702045	-0.337003	1.828077
C	3.296651	-1.788824	0.029039
C	-1.835208	1.414786	-3.565135
C	-0.603651	3.026558	-2.289720
C	-4.127140	1.920674	-0.360480
C	-1.202566	2.644581	-3.483220
C	3.903637	-0.622870	2.463531
C	4.501095	-2.084400	0.645105
C	-5.555951	0.430687	-0.346832
C	4.795288	-1.495074	1.865156
H	-0.180332	-0.690708	1.607662
H	0.248445	0.933288	1.124707
H	-2.490409	0.109300	1.858469
H	-2.009717	1.695433	1.271850
H	1.317314	0.092744	-0.940259
H	0.762262	-1.527799	-0.622760
H	-2.377285	-0.382098	-2.554796
H	-0.170127	2.510538	-0.269951
H	2.022269	0.349015	2.315800
H	3.069138	-2.255762	-0.921570
H	-2.308180	1.105200	-4.487499
H	-0.106979	3.984461	-2.212163
H	-3.561011	2.826609	-0.508509
H	-1.174689	3.302499	-4.341508
H	4.133224	-0.165954	3.416338
H	5.196476	-2.769159	0.179370
H	-6.469773	-0.111015	-0.532471

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	1.734021
N2	C8	1.437739
N2	N3	1.336944
N2	C19	1.334997
N3	C23	1.306544
N4	C23	1.346539
N4	C19	1.309484
N5	C12	1.151141
C6	C8	1.547992
C6	C7	1.544682
C6	C9	1.522517
C6	C12	1.464506
C7	C10	1.521451
C7	H25	1.092540
C7	H26	1.091220
C8	H28	1.088874
C8	H27	1.088528
C9	C14	1.394060
C9	C13	1.389640
C10	C11	1.506321
C10	H29	1.093529
C10	H30	1.093249
C11	C16	1.394618
C11	C15	1.391375
C13	C17	1.389214
C13	H31	1.082634
C14	C18	1.385653
C14	H32	1.082929
C15	C21	1.389009
C15	H33	1.081938
C16	C22	1.384770
C16	H34	1.083259
C17	C20	1.385403
C17	H35	1.081805
C18	C20	1.388902
C18	H36	1.081793
C19	H37	1.078486
C20	H38	1.081800
C21	C24	1.383414
C21	H39	1.081353
C22	C24	1.386499
C22	H40	1.081369
C23	H41	1.078413

Solvation input


CPCM Dielectric	-0.04264113Eh
Parameters:
Epsilon	78.3550
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	-1413.53406758	Eh
Nuclear Repulsion	2011.18029586	Eh
Electronic Energy	-3424.71436344	Eh
One Electron Energy	-5921.51973543	Eh
Two Electron Energy	2496.80537199	Eh
Potential Energy	-2822.29441594	Eh
Kinetic Energy	1408.76034836	Eh
Virial Ratio	2.00338860
Dispersion correction	-0.022115394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.32610	13.56858	1.24248
y	10.84650	-8.22660	2.61990
z	-8.98214	9.27583	0.29369
μ [Debye]			7.40789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53406758	Eh
Final Single Point Energy	-1413.55618297
CPCM Dielectric	-0.04264113	Eh
Nuclear Repulsion	2011.18029586	Eh
Dispersion correction	-0.022115394	Eh

Report data

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