Cyfluthrin_beta_CONF126_gas

Title:	Cyfluthrin_beta_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455343
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_CONF126_gas
Cl	-2.341913	6.262300	0.633510
Cl	-4.675817	5.621961	2.201792
F	2.745296	-2.988354	-3.163911
O	0.171723	0.542039	1.297433
O	0.658156	2.226584	-0.092818
O	0.978804	-3.923163	-1.312398
N	1.931076	-1.169707	3.517966
C	-2.404352	1.978460	-0.757725
C	-2.170298	3.154373	0.142690
C	-1.616271	1.795263	0.525604
C	-1.708876	1.968982	-2.097904
C	-3.759499	1.311891	-0.795802
C	-3.236973	3.743174	0.962561
C	-0.155631	1.586300	0.514082
C	-3.389624	5.036168	1.222700
C	1.542381	0.161492	1.303728
C	1.883117	-0.687687	0.105524
C	1.743453	-0.577685	2.552072
C	1.305869	-1.945690	-0.036714
C	2.742725	-0.209437	-0.870259
C	1.586790	-2.721695	-1.144691
C	3.041394	-0.985882	-1.980522
C	2.464245	-2.231112	-2.107987
C	1.694489	-5.069361	-1.093242
C	2.922139	-5.090354	-0.447136
C	1.105446	-6.248646	-1.529452
C	3.561757	-6.306534	-0.249045
C	1.755214	-7.452595	-1.320072
C	2.988337	-7.490126	-0.683045
H	-1.422339	3.852419	-0.215412
H	-2.136382	1.259443	1.311447
H	-2.356116	2.432126	-2.844386
H	-0.766214	2.510007	-2.095577
H	-1.508503	0.946322	-2.423177
H	-4.435450	1.857322	-1.456143
H	-3.666339	0.295376	-1.180184
H	-4.235395	1.243039	0.181640
H	-3.967837	3.077903	1.405313
H	2.188494	1.044861	1.328562
H	0.632310	-2.340251	0.714996
H	3.177428	0.776414	-0.776043
H	3.711656	-0.625958	-2.749152
H	3.381794	-4.179779	-0.085770
H	0.145821	-6.214457	-2.028401
H	4.518579	-6.320695	0.256100
H	1.292634	-8.368883	-1.662303
H	3.493817	-8.432867	-0.524125

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	1.717045
Cl2	C15	1.719322
F3	C23	1.329429
O4	C14	1.345838
O4	C16	1.422519
O5	C14	1.200225
O6	C21	1.356944
O6	C24	1.368943
N7	C18	1.148322
C8	C11	1.509919
C8	C9	1.499433
C8	C12	1.510691
C8	C10	1.517091
C9	C13	1.468561
C9	H30	1.083950
C9	C10	1.516822
C10	C14	1.475557
C10	H31	1.084052
C11	H32	1.091172
C11	H33	1.086888
C11	H34	1.091689
C12	H37	1.089317
C12	H36	1.090748
C12	H35	1.091080
C13	C15	1.327708
C13	H38	1.082948
C16	C17	1.507614
C16	C18	1.464642
C16	H39	1.094723
C17	C19	1.391409
C17	C20	1.385569
C19	C21	1.381562
C19	H40	1.083710
C20	C22	1.387355
C20	H41	1.081548
C21	C23	1.392314
C22	H42	1.081475
C22	C23	1.378385
C24	C26	1.388511
C24	C25	1.387450
C25	H43	1.082134
C25	C27	1.388325
C26	C28	1.384027
C26	H44	1.082127
C27	C29	1.384939
C27	H45	1.082072
C28	C29	1.388454
C28	H46	1.081982
C29	H47	1.081446

Total SCF energy

	Value	Units
Total Energy	-2149.91445653	Eh
Nuclear Repulsion	2847.56967018	Eh
Electronic Energy	-4997.48412671	Eh
One Electron Energy	-8608.21272280	Eh
Two Electron Energy	3610.72859609	Eh
Potential Energy	-4293.43671478	Eh
Kinetic Energy	2143.52225825	Eh
Virial Ratio	2.00298210
Dispersion correction	-0.023444133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07386	-5.38625	-0.31239
y	-29.23031	29.10439	-0.12592
z	-12.33782	11.24521	-1.09261
μ [Debye]			2.90615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91445653	Eh
Final Single Point Energy	-2149.93790066
Nuclear Repulsion	2847.56967018	Eh
Dispersion correction	-0.023444133	Eh

Report data

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