Cyfluthrin_beta_CONF252_gas

Title:	Cyfluthrin_beta_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455388
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_CONF252_gas
Cl	-1.126371	0.188037	-1.898462
Cl	-3.659110	0.674243	-3.206798
F	2.178204	-2.998736	-1.937017
O	1.366037	2.767210	0.143005
O	0.430559	1.414314	1.655629
O	2.541975	-2.792390	0.745246
N	3.552037	2.260823	2.745899
C	-2.132264	3.179199	1.143656
C	-2.184663	1.904039	0.378395
C	-0.954757	2.784465	0.268357
C	-2.027918	3.115303	2.647287
C	-2.927178	4.361777	0.642823
C	-3.039856	1.701674	-0.809970
C	0.309189	2.239153	0.793944
C	-2.664506	0.950609	-1.837251
C	2.614712	2.109365	0.311401
C	2.574141	0.710623	-0.257821
C	3.099268	2.173499	1.694017
C	2.602983	-0.423612	0.541516
C	2.418930	0.579610	-1.632287
C	2.480583	-1.678653	-0.027401
C	2.289435	-0.672098	-2.211159
C	2.315719	-1.789678	-1.402569
C	1.378870	-3.446359	1.048314
C	0.121534	-2.885276	0.876795
C	1.518114	-4.721762	1.579849
C	-0.999387	-3.621453	1.236531
C	0.390116	-5.438361	1.938298
C	-0.875926	-4.894776	1.766790
H	-2.018805	1.007887	0.971472
H	-0.852646	3.355021	-0.647254
H	-1.482763	2.242974	2.998207
H	-1.528354	4.002890	3.038058
H	-3.028295	3.080802	3.081963
H	-2.962454	4.414985	-0.445822
H	-3.954847	4.316455	1.008287
H	-2.490668	5.293945	1.003161
H	-4.025049	2.151281	-0.843034
H	3.306518	2.715401	-0.279303
H	2.710270	-0.349234	1.616051
H	2.387419	1.457942	-2.264493
H	2.169305	-0.784799	-3.280064
H	-0.000104	-1.885117	0.481038
H	2.507663	-5.140558	1.706349
H	-1.979514	-3.183835	1.100513
H	0.503049	-6.431654	2.352148
H	-1.755441	-5.458663	2.045712

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	1.717883
Cl2	C15	1.715014
F3	C23	1.329047
O4	C16	1.421375
O4	C14	1.348886
O5	C14	1.198996
O6	C24	1.368334
O6	C21	1.356894
N7	C18	1.148513
C8	C11	1.508601
C8	C10	1.519370
C8	C12	1.510368
C8	C9	1.488087
C9	C13	1.478012
C9	H30	1.087353
C9	C10	1.516551
C10	H31	1.083653
C10	C14	1.473488
C11	H33	1.090906
C11	H32	1.086875
C11	H34	1.091278
C12	H36	1.091660
C12	H37	1.090560
C12	H35	1.090515
C13	H38	1.083441
C13	C15	1.326760
C16	C18	1.466470
C16	H39	1.093072
C16	C17	1.510675
C17	C19	1.387898
C17	C20	1.389393
C19	H40	1.082436
C19	C21	1.383393
C20	H41	1.082656
C20	C22	1.385148
C21	C23	1.389458
C22	C23	1.379672
C22	H42	1.081522
C24	C25	1.387489
C24	C26	1.388730
C25	H43	1.082468
C25	C27	1.388463
C26	H44	1.081942
C26	C28	1.383611
C27	C29	1.384835
C27	H45	1.081970
C28	H46	1.081969
C28	C29	1.388439
C29	H47	1.081348

Total SCF energy

	Value	Units
Total Energy	-2149.90856163	Eh
Nuclear Repulsion	3116.55937139	Eh
Electronic Energy	-5266.46793302	Eh
One Electron Energy	-9146.64581715	Eh
Two Electron Energy	3880.17788413	Eh
Potential Energy	-4293.45902103	Eh
Kinetic Energy	2143.55045940	Eh
Virial Ratio	2.00296615
Dispersion correction	-0.028154745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.89204	7.59212	-1.29992
y	12.00068	-10.98595	1.01473
z	22.12874	-23.26429	-1.13556
μ [Debye]			5.08929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90856163	Eh
Final Single Point Energy	-2149.93671637
Nuclear Repulsion	3116.55937139	Eh
Dispersion correction	-0.028154745	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License