Cyfluthrin_beta_CONF104_gas

Title:	Cyfluthrin_beta_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455332
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_beta_CONF104_gas
Cl	-3.057286	-0.756655	-0.898449
Cl	-4.445776	0.446240	-3.118126
F	3.589714	-2.924484	-1.826069
O	0.878503	2.072493	0.617580
O	1.604107	3.417278	-1.016694
O	2.111620	-3.163511	0.352927
N	2.265499	1.473169	3.552165
C	-1.837879	3.411926	0.267869
C	-1.811343	2.118588	-0.494440
C	-0.726695	3.159155	-0.728720
C	-1.602196	3.363887	1.759091
C	-2.824595	4.489227	-0.121384
C	-2.758775	1.834396	-1.579193
C	0.696891	2.916159	-0.412045
C	-3.336532	0.665078	-1.824994
C	2.222051	1.729763	0.952773
C	2.636391	0.470254	0.238802
C	2.240805	1.581237	2.409160
C	2.175400	-0.765345	0.682212
C	3.418725	0.555861	-0.901585
C	2.487694	-1.919945	-0.016119
C	3.748364	-0.597860	-1.598508
C	3.280984	-1.815483	-1.158567
C	1.010463	-3.334411	1.151761
C	1.163972	-4.086378	2.304931
C	-0.229477	-2.820250	0.795432
C	0.060928	-4.329312	3.110232
C	-1.319661	-3.058880	1.617244
C	-1.180689	-3.812350	2.774413
H	-1.503730	1.257828	0.087179
H	-0.812564	3.726668	-1.648447
H	-2.564285	3.313241	2.271129
H	-1.017266	2.507847	2.082200
H	-1.096288	4.267957	2.102196
H	-2.938377	4.603763	-1.198666
H	-3.809456	4.274464	0.295989
H	-2.499286	5.453851	0.270299
H	-3.022210	2.643500	-2.249206
H	2.900046	2.546379	0.688891
H	1.577741	-0.833337	1.583439
H	3.763817	1.516595	-1.258372
H	4.359675	-0.555227	-2.489697
H	2.138263	-4.481004	2.561089
H	-0.345577	-2.242766	-0.113506
H	0.178285	-4.920150	4.009017
H	-2.287732	-2.657088	1.348732
H	-2.037038	-3.996967	3.408522

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	1.719822
Cl2	C15	1.717703
F3	C23	1.330698
O4	C16	1.426513
O4	C14	1.343459
O5	C14	1.199901
O6	C24	1.371091
O6	C21	1.350586
N7	C18	1.148368
C8	C11	1.510496
C8	C12	1.511854
C8	C10	1.513873
C8	C9	1.501513
C9	C13	1.468020
C9	H30	1.083427
C9	C10	1.521226
C10	H31	1.084132
C10	C14	1.478488
C11	H33	1.085977
C11	H34	1.091332
C11	H32	1.091038
C12	H35	1.089312
C12	H37	1.090752
C12	H36	1.090997
C13	C15	1.327225
C13	H38	1.083035
C16	C17	1.505920
C16	C18	1.464061
C16	H39	1.093697
C17	C20	1.385589
C17	C19	1.391341
C19	C21	1.385025
C19	H40	1.083526
C20	C22	1.387601
C20	H41	1.081386
C21	C23	1.394779
C22	H42	1.081544
C22	C23	1.376444
C24	C26	1.388806
C24	C25	1.385215
C25	H43	1.081938
C25	C27	1.387167
C26	H44	1.083114
C26	C28	1.385937
C27	H45	1.081978
C27	C29	1.386231
C28	C29	1.387829
C28	H46	1.081988
C29	H47	1.081439

Total SCF energy

	Value	Units
Total Energy	-2149.91136846	Eh
Nuclear Repulsion	3027.91984712	Eh
Electronic Energy	-5177.83121558	Eh
One Electron Energy	-8968.72057024	Eh
Two Electron Energy	3790.88935466	Eh
Potential Energy	-4293.43075868	Eh
Kinetic Energy	2143.51939022	Eh
Virial Ratio	2.00298200
Dispersion correction	-0.025882821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28368	0.43261	-0.85106
y	18.42832	-17.72441	0.70390
z	18.29152	-18.55585	-0.26433
μ [Debye]			2.88655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91136846	Eh
Final Single Point Energy	-2149.93725129
Nuclear Repulsion	3027.91984712	Eh
Dispersion correction	-0.025882821	Eh

Report data

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