fenbuconazole_CONF4_gas

Title:	fenbuconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465496
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_gas
Cl	0.284085	-4.515595	2.335375
N	0.868933	3.252664	-0.942936
N	2.060594	3.103686	-0.346997
N	2.306302	3.515044	-2.469633
N	-1.661604	1.697836	-2.962339
C	-0.912174	1.585640	-0.461875
C	-2.157210	1.404887	0.438985
C	-0.356183	3.010449	-0.193986
C	0.205548	0.569654	-0.255604
C	-2.937977	0.100979	0.245720
C	-2.215860	-1.114470	0.757639
C	-1.354807	1.593642	-1.858649
C	0.644020	0.290775	1.035078
C	0.842450	-0.042208	-1.328672
C	-1.598901	-2.005976	-0.110354
C	-2.100726	-1.337637	2.125741
C	1.674941	-0.606011	1.249338
C	1.886399	-0.932263	-1.113528
C	0.998685	3.497450	-2.229021
C	2.301173	-1.221831	0.174734
C	-0.838619	-3.060383	0.366267
C	-1.349018	-2.389616	2.621481
C	2.932055	3.265614	-1.285631
C	-0.702469	-3.235706	1.733704
H	-2.828814	2.246963	0.249023
H	-1.843417	1.494835	1.481449
H	-1.084140	3.778279	-0.455896
H	-0.096405	3.120274	0.856559
H	-3.203562	-0.023543	-0.807166
H	-3.885608	0.219687	0.776010
H	0.168704	0.747166	1.893730
H	0.507508	0.129416	-2.344476
H	-1.696230	-1.871326	-1.180758
H	-2.603993	-0.679741	2.825844
H	1.981378	-0.834851	2.260665
H	2.357201	-1.417083	-1.958450
H	0.206825	3.647478	-2.946291
H	3.098888	-1.931724	0.345568
H	-0.351350	-3.738235	-0.320443
H	-1.267074	-2.552937	3.687215
H	4.000699	3.216606	-1.158395
H	2.740022	3.684586	-3.366963

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	1.724359
N2	N3	1.340669
N2	C19	1.315587
N2	C8	1.456195
N3	C23	1.291007
N4	C23	1.362220
N4	H42	1.010969
N4	C19	1.329686
N5	C12	1.150266
C6	C8	1.552730
C6	C12	1.465253
C6	C7	1.547364
C6	C9	1.524493
C7	C10	1.532033
C7	H26	1.092377
C7	H25	1.093723
C8	H28	1.087746
C8	H27	1.089991
C9	C14	1.389782
C9	C13	1.391363
C10	H29	1.092982
C10	H30	1.092384
C10	C11	1.503606
C11	C15	1.388824
C11	C16	1.390957
C13	C17	1.383087
C13	H31	1.082359
C14	C18	1.388638
C14	H32	1.083281
C15	C21	1.384547
C15	H33	1.083221
C16	C22	1.384732
C16	H34	1.084550
C17	H35	1.081228
C17	C20	1.387867
C18	C20	1.384018
C18	H36	1.081942
C19	H37	1.078901
C20	H38	1.081426
C21	C24	1.385337
C21	H39	1.080965
C22	C24	1.386377
C22	H40	1.081285
C23	H41	1.077307

Total SCF energy

	Value	Units
Total Energy	-1413.88152380	Eh
Nuclear Repulsion	2199.63508623	Eh
Electronic Energy	-3613.51661004	Eh
One Electron Energy	-6278.10124937	Eh
Two Electron Energy	2664.58463934	Eh
Potential Energy	-2822.97845441	Eh
Kinetic Energy	1409.09693061	Eh
Virial Ratio	2.00339550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73195	6.21015	2.47820
y	14.61721	-9.21497	5.40224
z	-3.85123	1.64731	-2.20391
μ [Debye]			16.11244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.8815238	Eh
Dispersion correction	-0.02849203	Eh
Final Single Point Energy	-1413.91001584	Eh
Nuclear Repulsion	2199.63508623	Eh

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