fenbuconazole_CONF4_octanol

Title:	fenbuconazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465515
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_CONF4_octanol
Cl	0.072037	-4.731312	2.132881
N	0.878561	3.257066	-1.042772
N	2.110586	2.964642	-0.593860
N	2.190083	3.749720	-2.620101
N	-1.636771	1.408234	-2.922656
C	-0.832093	1.543559	-0.439631
C	-2.089314	1.413405	0.455495
C	-0.296396	2.984718	-0.239405
C	0.277588	0.538300	-0.150112
C	-2.925550	0.144417	0.280141
C	-2.243571	-1.115662	0.733439
C	-1.275252	1.440387	-1.831612
C	0.676294	0.327387	1.167032
C	0.954040	-0.122825	-1.168205
C	-1.685629	-2.001956	-0.181089
C	-2.111150	-1.396918	2.090327
C	1.710092	-0.546879	1.459464
C	1.995858	-0.993413	-0.876189
C	0.913665	3.732423	-2.269052
C	2.374344	-1.213536	0.438137
C	-0.977106	-3.118262	0.237438
C	-1.411452	-2.509239	2.530384
C	2.902073	3.273656	-1.567857
C	-0.837573	-3.356160	1.595037
H	-2.730129	2.271755	0.240996
H	-1.780084	1.518782	1.496629
H	-1.058822	3.716336	-0.501686
H	-0.023012	3.130035	0.803778
H	-3.244368	0.046620	-0.760244
H	-3.838416	0.293635	0.861013
H	0.181486	0.838955	1.982493
H	0.675246	0.020006	-2.204972
H	-1.785083	-1.811875	-1.243150
H	-2.549160	-0.730628	2.824607
H	1.996754	-0.707253	2.490774
H	2.505460	-1.504009	-1.683064
H	0.072161	4.051884	-2.863120
H	3.181005	-1.897412	0.667994
H	-0.536652	-3.787541	-0.489605
H	-1.310831	-2.708267	3.589012
H	3.974450	3.174697	-1.559872
H	2.557054	4.075385	-3.508121

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	1.734275
N2	N3	1.343473
N2	C19	1.315659
N2	C8	1.449171
N3	C23	1.292521
N4	C23	1.356755
N4	H42	1.014547
N4	C19	1.323925
N5	C12	1.149829
C6	C8	1.550484
C6	C12	1.464461
C6	C7	1.548804
C6	C9	1.525044
C7	H25	1.092437
C7	H26	1.091186
C7	C10	1.529827
C8	H28	1.088157
C8	H27	1.088738
C9	C14	1.389672
C9	C13	1.392235
C10	H29	1.092525
C10	H30	1.092247
C10	C11	1.502789
C11	C15	1.390388
C11	C16	1.392044
C13	C17	1.385134
C13	H31	1.082365
C14	C18	1.388734
C14	H32	1.083057
C15	C21	1.386834
C15	H33	1.083511
C16	C22	1.385816
C16	H34	1.083957
C17	H35	1.082356
C17	C20	1.388802
C18	C20	1.385337
C18	H36	1.082335
C19	H37	1.078472
C20	H38	1.082230
C21	C24	1.385330
C21	H39	1.081908
C22	C24	1.386177
C22	H40	1.081864
C23	H41	1.076963

Solvation input


CPCM Dielectric	-0.11807248Eh
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	-1413.99101548	Eh
Nuclear Repulsion	2185.37816641	Eh
Electronic Energy	-3599.36918189	Eh
One Electron Energy	-6250.03872079	Eh
Two Electron Energy	2650.66953890	Eh
Potential Energy	-2823.03452616	Eh
Kinetic Energy	1409.04351068	Eh
Virial Ratio	2.00351125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09072	5.57650	2.48578
y	16.24742	-8.43140	7.81601
z	-2.87783	0.05238	-2.82545
μ [Debye]			22.04961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99101548	Eh
Dispersion correction	-0.0278451	Eh
Final Single Point Energy	-1414.01886058	Eh
CPCM Dielectric	-0.11807248	Eh
Nuclear Repulsion	2185.37816641	Eh

Report data

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