Cyfluthrin_CONF289_gas

Title:	Cyfluthrin_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454952
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_CONF289_gas
Cl	-3.066412	2.870254	-2.501558
Cl	-5.519068	3.989056	-1.470404
F	4.756324	-1.772362	2.390790
O	-0.023323	0.637496	-0.811744
O	0.866847	2.685399	-0.652781
O	2.588600	-3.204179	1.858359
N	0.429865	-1.676561	-3.135121
C	-1.357946	3.095535	1.507435
C	-1.817156	3.672193	0.211349
C	-1.310048	2.248795	0.244089
C	-2.395248	2.669060	2.518883
C	-0.095101	3.629149	2.137534
C	-3.247901	3.940343	-0.055313
C	-0.041790	1.929492	-0.437585
C	-3.861159	3.641304	-1.192680
C	1.166078	0.168757	-1.438397
C	2.145076	-0.361946	-0.422253
C	0.741834	-0.867460	-2.382292
C	1.891568	-1.568035	0.221858
C	3.271425	0.377084	-0.095773
C	2.773770	-2.052672	1.173484
C	4.155090	-0.095779	0.863719
C	3.905654	-1.301203	1.482015
C	1.968434	-4.256961	1.235687
C	0.956137	-4.906018	1.923282
C	2.365093	-4.689933	-0.022385
C	0.334006	-6.001168	1.341715
C	1.727510	-5.777941	-0.595822
C	0.710789	-6.436738	0.080782
H	-1.130015	4.376669	-0.251657
H	-2.058218	1.466976	0.186597
H	-2.693982	3.514384	3.141950
H	-3.294748	2.263819	2.054754
H	-1.990188	1.901260	3.179164
H	0.624416	3.990777	1.408096
H	-0.343846	4.459179	2.800951
H	0.393064	2.861374	2.739854
H	-3.830664	4.438923	0.710465
H	1.635315	0.971023	-2.015446
H	1.009640	-2.146086	-0.028695
H	3.461511	1.325099	-0.580174
H	5.042506	0.463589	1.127074
H	0.664663	-4.556029	2.904778
H	3.161745	-4.184120	-0.552760
H	-0.456178	-6.509729	1.877738
H	2.030812	-6.111501	-1.579096
H	0.216811	-7.284897	-0.373045

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	1.714439
Cl2	C15	1.716603
F3	C23	1.330978
O4	C14	1.345210
O4	C16	1.423757
O5	C14	1.201385
O6	C24	1.371377
O6	C21	1.352520
N7	C18	1.148356
C8	C9	1.491056
C8	C12	1.508823
C8	C10	1.521613
C8	C11	1.510266
C9	C13	1.479880
C9	H30	1.087577
C9	C10	1.511388
C10	C14	1.474826
C10	H31	1.083653
C11	H34	1.090670
C11	H33	1.090292
C11	H32	1.091800
C12	H35	1.086535
C12	H37	1.091134
C12	H36	1.091305
C13	C15	1.326316
C13	H38	1.083795
C16	C17	1.507525
C16	H39	1.093983
C16	C18	1.464468
C17	C20	1.386152
C17	C19	1.390610
C19	C21	1.385188
C19	H40	1.083844
C20	C22	1.387475
C20	H41	1.081439
C21	C23	1.393219
C22	C23	1.377518
C22	H42	1.081552
C24	C25	1.385210
C24	C26	1.388362
C25	H43	1.082028
C25	C27	1.387307
C26	H44	1.082497
C26	C28	1.385317
C27	H45	1.081825
C27	C29	1.386232
C28	C29	1.387634
C28	H46	1.081703
C29	H47	1.081363

Total SCF energy

	Value	Units
Total Energy	-2149.91307061	Eh
Nuclear Repulsion	2917.10627517	Eh
Electronic Energy	-5067.01934578	Eh
One Electron Energy	-8747.69141537	Eh
Two Electron Energy	3680.67206959	Eh
Potential Energy	-4293.44544860	Eh
Kinetic Energy	2143.53237800	Eh
Virial Ratio	2.00297672
Dispersion correction	-0.024465793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.92865	-9.09329	-0.16464
y	-7.44219	8.07295	0.63076
z	19.32411	-18.13577	1.18834
μ [Debye]			3.44517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91307061	Eh
Final Single Point Energy	-2149.9375364
Nuclear Repulsion	2917.10627517	Eh
Dispersion correction	-0.024465793	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License