Cyfluthrin_CONF194_gas

Title:	Cyfluthrin_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454921
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_CONF194_gas
Cl	-2.513418	3.889811	-1.971997
Cl	-5.362177	3.788328	-1.505554
F	4.234885	-2.507032	2.366087
O	0.624012	0.995363	-1.306937
O	0.722872	2.369175	0.454793
O	2.394345	-3.426770	0.614312
N	2.676832	0.317457	-3.818342
C	-1.964303	0.893244	1.149465
C	-2.251214	2.268120	0.646098
C	-1.360822	1.364259	-0.167284
C	-3.023209	-0.175291	1.018918
C	-1.104077	0.738939	2.379071
C	-3.588954	2.643048	0.137741
C	0.079037	1.661465	-0.269481
C	-3.792793	3.347161	-0.967197
C	2.041456	1.024655	-1.385756
C	2.659234	0.078826	-0.384311
C	2.376303	0.630979	-2.755382
C	2.235413	-1.243551	-0.346767
C	3.622907	0.520081	0.508800
C	2.770257	-2.121473	0.578852
C	4.174536	-0.355788	1.431223
C	3.737083	-1.664011	1.466399
C	1.150035	-3.735428	1.087368
C	0.608057	-4.942026	0.665340
C	0.449626	-2.917277	1.962924
C	-0.639914	-5.327429	1.124699
C	-0.801960	-3.315808	2.411061
C	-1.355086	-4.516124	1.995045
H	-1.722593	3.067500	1.160317
H	-1.793210	0.916237	-1.054363
H	-3.702327	-0.152163	1.873967
H	-3.622862	-0.061492	0.115357
H	-2.562210	-1.164024	0.988321
H	-0.540906	-0.194574	2.338989
H	-0.395705	1.553257	2.510843
H	-1.739752	0.704834	3.265852
H	-4.459561	2.356047	0.715764
H	2.421678	2.038362	-1.223651
H	1.485812	-1.607209	-1.039805
H	3.944175	1.553088	0.496318
H	4.925059	-0.023471	2.135323
H	1.167420	-5.568364	-0.016999
H	0.873261	-1.983203	2.308278
H	-1.059022	-6.268084	0.793149
H	-1.342231	-2.678236	3.099279
H	-2.330375	-4.820034	2.349441

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	1.714903
Cl2	C15	1.716806
F3	C23	1.329635
O4	C16	1.419936
O4	C14	1.347963
O5	C14	1.199979
O6	C21	1.358811
O6	C24	1.366513
N7	C18	1.148259
C8	C12	1.508552
C8	C9	1.491972
C8	C10	1.523113
C8	C11	1.509997
C9	C13	1.479374
C9	H30	1.087598
C9	C10	1.507101
C10	H31	1.083786
C10	C14	1.473760
C11	H32	1.092174
C11	H34	1.091352
C11	H33	1.090393
C12	H36	1.087322
C12	H37	1.091616
C12	H35	1.090970
C13	H38	1.083714
C13	C15	1.325976
C16	C17	1.509680
C16	C18	1.463892
C16	H39	1.094737
C17	C20	1.386008
C17	C19	1.389142
C19	C21	1.383321
C19	H40	1.083721
C20	C22	1.386472
C20	H41	1.081884
C21	C23	1.389879
C22	H42	1.081423
C22	C23	1.379873
C24	C25	1.388426
C24	C26	1.387999
C25	H43	1.082023
C25	C27	1.384550
C26	H44	1.082234
C26	C28	1.387848
C27	H45	1.081854
C27	C29	1.388232
C28	H46	1.082606
C28	C29	1.385560
C29	H47	1.081271

Total SCF energy

	Value	Units
Total Energy	-2149.91091724	Eh
Nuclear Repulsion	3012.90408987	Eh
Electronic Energy	-5162.81500711	Eh
One Electron Energy	-8938.64833746	Eh
Two Electron Energy	3775.83333035	Eh
Potential Energy	-4293.45401627	Eh
Kinetic Energy	2143.54309903	Eh
Virial Ratio	2.00297070
Dispersion correction	-0.027558747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87437	0.92626	-0.94811
y	-20.58574	20.48905	-0.09668
z	20.96970	-19.38217	1.58754
μ [Debye]			4.70646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91091724	Eh
Final Single Point Energy	-2149.93847599
Nuclear Repulsion	3012.90408987	Eh
Dispersion correction	-0.027558747	Eh

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