Cyfluthrin_CONF316_gas

Title:	Cyfluthrin_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454966
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF316_gas
Cl	-2.522360	3.965434	0.918224
Cl	-4.757491	5.037941	-0.561978
F	4.207426	-3.419386	-1.816807
O	0.703164	1.437074	-0.122569
O	-0.795906	0.029370	0.764605
O	2.351075	-3.925534	0.000483
N	3.344085	2.877502	1.251653
C	-2.318146	0.657811	-1.909987
C	-2.926052	1.400472	-0.768065
C	-1.439360	1.507273	-1.002677
C	-2.505679	1.199289	-3.307242
C	-2.259278	-0.848954	-1.853964
C	-3.796803	2.577087	-0.983948
C	-0.522136	0.894895	-0.022680
C	-3.701861	3.709252	-0.300026
C	1.719190	0.901606	0.722718
C	2.429036	-0.249403	0.055077
C	2.625317	2.015305	1.009229
C	2.056896	-1.548625	0.386432
C	3.396078	-0.025781	-0.912575
C	2.654094	-2.630645	-0.242887
C	3.995953	-1.102503	-1.547043
C	3.626046	-2.385267	-1.211579
C	1.559894	-4.218837	1.084584
C	2.119289	-4.268328	2.352322
C	0.216001	-4.488243	0.885953
C	1.316204	-4.595905	3.434125
C	-0.577367	-4.816520	1.975915
C	-0.031904	-4.868195	3.249881
H	-3.196216	0.789860	0.090305
H	-1.076752	2.427521	-1.445403
H	-1.699305	0.861036	-3.959087
H	-3.445427	0.843673	-3.734543
H	-2.518601	2.289034	-3.336915
H	-2.176295	-1.233468	-0.840534
H	-3.166346	-1.265934	-2.294947
H	-1.410931	-1.225426	-2.428132
H	-4.585525	2.506192	-1.723876
H	1.288451	0.571495	1.672682
H	1.288439	-1.713176	1.130466
H	3.699730	0.980300	-1.170506
H	4.759772	-0.951869	-2.297813
H	3.172612	-4.058881	2.487359
H	-0.200035	-4.444877	-0.111994
H	1.747898	-4.639856	4.425082
H	-1.627588	-5.028759	1.826791
H	-0.654482	-5.122718	4.096844

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	C15	1.714930
Cl2	C15	1.717087
F3	C23	1.331805
O4	C16	1.426024
O4	C14	1.343613
O5	C14	1.201624
O6	C24	1.373779
O6	C21	1.351957
N7	C18	1.148382
C8	C12	1.508955
C8	C11	1.510195
C8	C10	1.522190
C8	C9	1.491671
C9	C13	1.479607
C9	C10	1.508875
C9	H30	1.087490
C10	H31	1.083673
C10	C14	1.475365
C11	H32	1.090668
C11	H34	1.090225
C11	H33	1.091868
C12	H35	1.087096
C12	H37	1.091372
C12	H36	1.091380
C13	C15	1.326107
C13	H38	1.083791
C16	C17	1.508127
C16	H39	1.094048
C16	C18	1.464063
C17	C19	1.391496
C17	C20	1.386192
C19	H40	1.082215
C19	C21	1.386887
C20	H41	1.082096
C20	C22	1.386265
C21	C23	1.394010
C22	H42	1.081557
C22	C23	1.376536
C24	C25	1.386554
C24	C26	1.384948
C25	H43	1.082401
C25	C27	1.386560
C26	H44	1.082065
C26	C28	1.387521
C27	H45	1.081798
C27	C29	1.387618
C28	H46	1.081780
C28	C29	1.386791
C29	H47	1.081541

Total SCF energy

	Value	Units
Total Energy	-2149.91290527	Eh
Nuclear Repulsion	2951.57148610	Eh
Electronic Energy	-5101.48439137	Eh
One Electron Energy	-8816.49281750	Eh
Two Electron Energy	3715.00842613	Eh
Potential Energy	-4293.43914764	Eh
Kinetic Energy	2143.52624237	Eh
Virial Ratio	2.00297951
Dispersion correction	-0.024949572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86024	1.58829	-1.27195
y	-25.66759	24.58773	-1.07986
z	-6.27127	5.69143	-0.57984
μ [Debye]			4.48984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91290527	Eh
Final Single Point Energy	-2149.93785485
Nuclear Repulsion	2951.5714861	Eh
Dispersion correction	-0.024949572	Eh

Report data

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