Cyfluthrin_CONF335_gas

Title:	Cyfluthrin_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454975
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_CONF335_gas
Cl	-2.168099	4.174700	-2.766709
Cl	-4.666141	5.476811	-2.140848
F	3.458673	-2.327152	2.881231
O	-0.162469	0.869319	-1.079029
O	0.853877	2.646689	-0.177917
O	1.064736	-3.201573	1.918107
N	0.712841	-1.244791	-3.471470
C	-1.873332	2.864423	1.379782
C	-1.805815	3.876096	0.285786
C	-1.525461	2.428698	-0.036384
C	-3.227795	2.413158	1.871504
C	-0.821349	2.884987	2.460800
C	-3.021347	4.525554	-0.253905
C	-0.154790	2.038879	-0.411825
C	-3.253177	4.702859	-1.548098
C	1.109543	0.346739	-1.437897
C	1.753877	-0.379387	-0.284689
C	0.868415	-0.548688	-2.571463
C	1.132259	-1.495465	0.266130
C	2.947211	0.078487	0.249099
C	1.701288	-2.151129	1.341019
C	3.534194	-0.580359	1.319488
C	2.908415	-1.684951	1.855300
C	1.533799	-4.469194	1.702090
C	1.003809	-5.461272	2.516589
C	2.455669	-4.784311	0.714843
C	1.403734	-6.774119	2.340113
C	2.849087	-6.106167	0.554497
C	2.330952	-7.105243	1.361165
H	-0.920559	4.507708	0.293734
H	-2.305913	1.882105	-0.552867
H	-3.162435	1.414874	2.306145
H	-3.598572	3.086294	2.647131
H	-3.973317	2.379197	1.076591
H	-0.665216	1.885250	2.869202
H	0.138486	3.259492	2.114520
H	-1.152861	3.526279	3.279133
H	-3.758078	4.907191	0.443329
H	1.771604	1.147439	-1.782736
H	0.197677	-1.869997	-0.134377
H	3.422459	0.959956	-0.159538
H	4.464923	-0.233298	1.747131
H	0.283446	-5.197392	3.279473
H	2.862096	-4.022499	0.062641
H	0.988186	-7.544351	2.976376
H	3.567629	-6.349636	-0.216809
H	2.642628	-8.132003	1.227789

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	1.715039
Cl2	C15	1.716631
F3	C23	1.329564
O4	C14	1.346511
O4	C16	1.421229
O5	C14	1.200648
O6	C24	1.368776
O6	C21	1.357078
N7	C18	1.148379
C8	C12	1.508539
C8	C9	1.491599
C8	C10	1.521971
C8	C11	1.509967
C9	H30	1.087509
C9	C13	1.480061
C9	C10	1.509090
C10	C14	1.473653
C10	H31	1.083801
C11	H32	1.090759
C11	H34	1.090341
C11	H33	1.091872
C12	H37	1.091249
C12	H36	1.086944
C12	H35	1.091166
C13	C15	1.326694
C13	H38	1.083769
C16	C17	1.507420
C16	C18	1.464549
C16	H39	1.094696
C17	C20	1.385144
C17	C19	1.391201
C19	C21	1.381693
C19	H40	1.083570
C20	C22	1.387213
C20	H41	1.081588
C21	C23	1.392466
C22	C23	1.377976
C22	H42	1.081474
C24	C25	1.388710
C24	C26	1.387011
C25	C27	1.383709
C25	H43	1.081918
C26	C28	1.388449
C26	H44	1.082085
C27	C29	1.388422
C27	H45	1.082020
C28	C29	1.384677
C28	H46	1.081893
C29	H47	1.081280

Total SCF energy

	Value	Units
Total Energy	-2149.91283403	Eh
Nuclear Repulsion	2899.01982127	Eh
Electronic Energy	-5048.93265530	Eh
One Electron Energy	-8711.33336799	Eh
Two Electron Energy	3662.40071269	Eh
Potential Energy	-4293.45167521	Eh
Kinetic Energy	2143.53884117	Eh
Virial Ratio	2.00297358
Dispersion correction	-0.024476435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.60899	-6.64442	-0.03543
y	-17.87999	18.43025	0.55026
z	23.17990	-21.77005	1.40985
μ [Debye]			3.84788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91283403	Eh
Final Single Point Energy	-2149.93731047
Nuclear Repulsion	2899.01982127	Eh
Dispersion correction	-0.024476435	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License