Cyfluthrin_beta_CONF201_gas

Title:	Cyfluthrin_beta_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455383
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_CONF201_gas
Cl	-4.626185	2.890293	-1.590964
Cl	-5.282626	4.652568	0.594593
F	3.735002	-3.862837	0.780502
O	1.305798	1.845794	0.615226
O	0.101266	1.005070	-1.072485
O	2.825998	-3.083218	-1.664753
N	4.316688	3.179785	0.807375
C	-2.001002	0.670775	1.246176
C	-2.386354	1.798136	0.333451
C	-0.991370	1.755689	0.920156
C	-1.862581	-0.709211	0.648583
C	-2.513279	0.646262	2.666565
C	-3.301391	2.867791	0.753504
C	0.152207	1.486487	0.026144
C	-4.270024	3.391805	0.012000
C	2.504035	1.526399	-0.089112
C	2.891264	0.086471	0.135805
C	3.514359	2.455024	0.420529
C	2.690689	-0.844839	-0.875370
C	3.372898	-0.328449	1.370790
C	2.980564	-2.181188	-0.662536
C	3.662451	-1.664018	1.594683
C	3.463869	-2.576992	0.579280
C	1.835873	-4.022666	-1.549417
C	1.998362	-5.186807	-2.286729
C	0.701070	-3.828567	-0.775176
C	1.017188	-6.162394	-2.243657
C	-0.270822	-4.818595	-0.739215
C	-0.120468	-5.986868	-1.467962
H	-2.436518	1.530955	-0.715891
H	-0.774602	2.442393	1.730810
H	-2.815276	-1.235340	0.726515
H	-1.577562	-0.696614	-0.400400
H	-1.118550	-1.292491	1.195988
H	-2.524599	1.627830	3.138479
H	-3.530099	0.252045	2.698385
H	-1.886330	0.000165	3.282516
H	-3.183997	3.279843	1.748036
H	2.383779	1.718418	-1.159675
H	2.298318	-0.544241	-1.838064
H	3.538167	0.388644	2.164744
H	4.049088	-1.999849	2.547283
H	2.890223	-5.320389	-2.884484
H	0.560402	-2.915388	-0.210889
H	1.147731	-7.070453	-2.817226
H	-1.155449	-4.666456	-0.134970
H	-0.882161	-6.753690	-1.434167

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	1.716933
Cl2	C15	1.718808
F3	C23	1.329436
O4	C14	1.344207
O4	C16	1.426141
O5	C14	1.200559
O6	C24	1.369749
O6	C21	1.357198
N7	C18	1.148329
C8	C10	1.517460
C8	C9	1.500835
C8	C11	1.510179
C8	C12	1.510144
C9	H30	1.083984
C9	C10	1.513937
C9	C13	1.468979
C10	C14	1.476311
C10	H31	1.084302
C11	H34	1.092451
C11	H32	1.091106
C11	H33	1.087088
C12	H37	1.090826
C12	H36	1.091028
C12	H35	1.089177
C13	H38	1.082895
C13	C15	1.327655
C16	C18	1.463842
C16	C17	1.507954
C16	H39	1.094275
C17	C19	1.389260
C17	C20	1.388999
C19	H40	1.082171
C19	C21	1.383891
C20	H41	1.082543
C20	C22	1.384815
C21	C23	1.390090
C22	H42	1.081535
C22	C23	1.379855
C24	C26	1.387408
C24	C25	1.387536
C25	H43	1.081929
C25	C27	1.384315
C26	H44	1.082637
C26	C28	1.387812
C27	H45	1.081940
C27	C29	1.388083
C28	C29	1.385114
C28	H46	1.082046
C29	H47	1.081358

Total SCF energy

	Value	Units
Total Energy	-2149.91383806	Eh
Nuclear Repulsion	2918.62276767	Eh
Electronic Energy	-5068.53660573	Eh
One Electron Energy	-8750.06614613	Eh
Two Electron Energy	3681.52954040	Eh
Potential Energy	-4293.44236786	Eh
Kinetic Energy	2143.52852981	Eh
Virial Ratio	2.00297888
Dispersion correction	-0.024893702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22601	-6.12669	-0.90067
y	-25.05027	23.99040	-1.05988
z	8.83271	-8.07307	0.75964
μ [Debye]			4.02825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91383806	Eh
Final Single Point Energy	-2149.93873176
Nuclear Repulsion	2918.62276767	Eh
Dispersion correction	-0.024893702	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License