fenbuconazole_CONF60_octanol

Title:	fenbuconazole_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466505
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_CONF60_octanol
Cl	-5.771678	-3.879434	0.878682
N	1.749417	3.314292	0.255475
N	3.061922	3.184171	0.479418
N	2.780932	4.989010	-0.697536
N	0.387467	1.904017	-2.643026
C	0.728627	1.080201	-0.186288
C	-0.521139	0.258911	0.213346
C	0.747237	2.357564	0.685856
C	2.012745	0.273587	-0.023157
C	-0.657484	-1.049581	-0.561012
C	-1.931090	-1.762578	-0.202824
C	0.554752	1.519743	-1.572705
C	2.874184	0.016122	-1.083122
C	2.328350	-0.230911	1.239365
C	-3.110491	-1.499583	-0.893971
C	-1.968114	-2.683591	0.839882
C	4.029859	-0.729831	-0.886262
C	3.484297	-0.969250	1.434852
C	1.612029	4.418529	-0.466572
C	4.339731	-1.222956	0.370608
C	-4.295442	-2.140690	-0.566364
C	-3.143433	-3.335665	1.183151
C	3.663227	4.206638	-0.099448
C	-4.299668	-3.059226	0.471298
H	-1.406025	0.880408	0.055851
H	-0.465444	0.055917	1.285213
H	-0.208800	2.874915	0.623239
H	0.925853	2.105678	1.729996
H	0.197253	-1.695197	-0.351068
H	-0.646100	-0.848615	-1.635390
H	2.659589	0.388222	-2.076917
H	1.672453	-0.053019	2.083519
H	3.449907	2.420166	1.026861
H	-1.063636	-2.907510	1.393202
H	4.686256	-0.923818	-1.724437
H	3.713451	-1.350872	2.421327
H	0.646701	4.769260	-0.797874
H	5.240135	-1.803826	0.522409
H	-5.200558	-1.929746	-1.120213
H	-3.151496	-4.054250	1.991952
H	4.732023	4.346528	-0.065688
H	-3.107835	-0.787958	-1.711325

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	1.733643
N2	N3	1.337816
N2	C8	1.450835
N2	C19	1.326487
N3	H33	1.016823
N3	C23	1.319883
N4	C23	1.322218
N4	C19	1.321033
N5	C12	1.149451
C6	C8	1.546815
C6	C9	1.525187
C6	C7	1.547947
C6	C12	1.464780
C7	C10	1.526555
C7	H26	1.092340
C7	H25	1.092743
C8	H28	1.088843
C8	H27	1.088843
C9	C13	1.389925
C9	C14	1.395739
C10	H30	1.093071
C10	H29	1.091546
C10	C11	1.502909
C11	C15	1.392062
C11	C16	1.391715
C13	H31	1.082653
C13	C17	1.389527
C14	C18	1.385487
C14	H32	1.083717
C15	H42	1.083736
C15	C21	1.386526
C16	C22	1.387231
C16	H34	1.083690
C17	H35	1.082139
C17	C20	1.385249
C18	H36	1.082257
C18	C20	1.388794
C19	H37	1.079181
C20	H38	1.082211
C21	H39	1.081888
C21	C24	1.385810
C22	H40	1.081937
C22	C24	1.385652
C23	H41	1.078440

Solvation input


CPCM Dielectric	-0.12026248Eh
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	-1413.98164479	Eh
Nuclear Repulsion	2029.54977644	Eh
Electronic Energy	-3443.53142123	Eh
One Electron Energy	-5935.88128046	Eh
Two Electron Energy	2492.34985923	Eh
Potential Energy	-2822.98361166	Eh
Kinetic Energy	1409.00196687	Eh
Virial Ratio	2.00353419

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.80197	-14.50556	5.29640
y	6.82009	-2.16398	4.65611
z	2.36521	0.35689	2.72210
μ [Debye]			19.21389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98164479	Eh
Dispersion correction	-0.02278685	Eh
Final Single Point Energy	-1414.00443164	Eh
CPCM Dielectric	-0.12026248	Eh
Nuclear Repulsion	2029.54977644	Eh

Report data

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