Cyfluthrin_CONF203_gas

Title:	Cyfluthrin_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454924
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_CONF203_gas
Cl	-3.777123	4.561560	2.029780
Cl	-4.148336	6.410227	-0.152159
F	1.154168	-4.837288	-1.115791
O	0.799964	1.375079	-1.013214
O	-0.327989	1.011345	0.883801
O	1.021825	-3.757136	1.385722
N	4.028330	1.536069	-1.731328
C	-2.780660	1.457167	-1.036855
C	-2.564451	2.657683	-0.163315
C	-1.405143	2.093769	-0.959467
C	-3.504347	1.603150	-2.354149
C	-3.049439	0.133316	-0.362558
C	-3.076127	3.990354	-0.507433
C	-0.296659	1.441638	-0.236100
C	-3.594578	4.862495	0.349028
C	1.910890	0.668310	-0.470408
C	1.745899	-0.820287	-0.644946
C	3.087367	1.167014	-1.185997
C	1.504075	-1.623460	0.461711
C	1.789421	-1.384591	-1.913653
C	1.308755	-2.985507	0.307553
C	1.590875	-2.744581	-2.078963
C	1.347964	-3.530278	-0.970592
C	1.930264	-4.694969	1.798412
C	3.263883	-4.681695	1.416776
C	1.454408	-5.665872	2.669477
C	4.118723	-5.658994	1.908443
C	2.321571	-6.629559	3.154991
C	3.657050	-6.635070	2.776073
H	-2.522362	2.437716	0.897281
H	-1.101278	2.643257	-1.843674
H	-3.266995	0.763463	-3.008902
H	-4.584060	1.608191	-2.197364
H	-3.244595	2.514233	-2.892377
H	-2.668988	-0.692876	-0.966386
H	-2.604604	0.058418	0.625840
H	-4.125900	-0.006476	-0.253142
H	-3.020361	4.308761	-1.541029
H	2.038553	0.907769	0.589936
H	1.447651	-1.197904	1.455345
H	1.985233	-0.768192	-2.781728
H	1.622145	-3.199427	-3.059649
H	3.648927	-3.919546	0.751545
H	0.411606	-5.659756	2.957904
H	5.157874	-5.648014	1.607171
H	1.947128	-7.386391	3.831691
H	4.329669	-7.392958	3.154477

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	1.717210
Cl2	C15	1.718520
F3	C23	1.329253
O4	C14	1.345704
O4	C16	1.424190
O5	C14	1.200130
O6	C24	1.369345
O6	C21	1.356535
N7	C18	1.148477
C8	C11	1.510065
C8	C12	1.509801
C8	C10	1.517662
C8	C9	1.500352
C9	C13	1.468415
C9	H30	1.083984
C9	C10	1.515207
C10	H31	1.084478
C10	C14	1.475558
C11	H34	1.089602
C11	H33	1.091049
C11	H32	1.090922
C12	H37	1.091000
C12	H35	1.091762
C12	H36	1.086471
C13	C15	1.327760
C13	H38	1.082965
C16	C17	1.507848
C16	H39	1.094517
C16	C18	1.464538
C17	C19	1.388616
C17	C20	1.389227
C19	H40	1.082400
C19	C21	1.384589
C20	H41	1.082518
C20	C22	1.384312
C21	C23	1.389952
C22	H42	1.081484
C22	C23	1.380149
C24	C25	1.387214
C24	C26	1.388469
C25	C27	1.388381
C25	H43	1.082433
C26	C28	1.384337
C26	H44	1.081972
C27	C29	1.385153
C27	H45	1.081998
C28	C29	1.388205
C28	H46	1.082093
C29	H47	1.081665

Total SCF energy

	Value	Units
Total Energy	-2149.91443525	Eh
Nuclear Repulsion	2850.99883347	Eh
Electronic Energy	-5000.91326872	Eh
One Electron Energy	-8615.05112428	Eh
Two Electron Energy	3614.13785556	Eh
Potential Energy	-4293.43936260	Eh
Kinetic Energy	2143.52492734	Eh
Virial Ratio	2.00298084
Dispersion correction	-0.023498800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.00295	-7.80061	-0.79766
y	-28.13222	27.32809	-0.80413
z	-5.88882	5.41961	-0.46921
μ [Debye]			3.11622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91443525	Eh
Final Single Point Energy	-2149.93793405
Nuclear Repulsion	2850.99883347	Eh
Dispersion correction	-0.023498800	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License