Cyfluthrin_CONF314_gas

Title:	Cyfluthrin_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454964
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_CONF314_gas
Cl	-3.016483	2.431081	-2.419840
Cl	-5.741393	2.909392	-1.592284
F	4.904440	-2.393630	2.318614
O	0.341620	0.923119	-0.368593
O	0.646946	3.146490	-0.361496
O	2.561251	-3.379666	1.609214
N	1.200575	-0.568201	-3.216480
C	-1.717967	3.036757	1.709016
C	-2.213123	3.468338	0.370690
C	-1.387642	2.207479	0.476889
C	-2.686018	2.390455	2.671382
C	-0.655501	3.862741	2.390956
C	-3.643135	3.384959	-0.000038
C	-0.038838	2.192340	-0.119337
C	-4.075493	2.961855	-1.180597
C	1.609493	0.706851	-0.970493
C	2.492914	-0.110708	-0.064207
C	1.368966	-0.000378	-2.232457
C	2.073003	-1.372661	0.345639
C	3.717276	0.384502	0.349080
C	2.887431	-2.153294	1.147334
C	4.536081	-0.386580	1.164166
C	4.121923	-1.640734	1.548844
C	1.665520	-4.156974	0.921889
C	1.803557	-4.402496	-0.437822
C	0.639522	-4.739223	1.647922
C	0.890822	-5.231942	-1.069953
C	-0.258163	-5.578637	1.005153
C	-0.141420	-5.822266	-0.354648
H	-1.679915	4.307599	-0.069427
H	-1.922599	1.268303	0.399622
H	-3.435383	1.780322	2.166312
H	-2.153557	1.745565	3.371642
H	-3.211891	3.148109	3.255670
H	-0.000752	4.374310	1.690227
H	-1.129744	4.620987	3.016398
H	-0.036255	3.241554	3.040125
H	-4.385451	3.715826	0.716859
H	2.092102	1.660956	-1.201187
H	1.111310	-1.755292	0.026096
H	4.044922	1.367974	0.038546
H	5.498906	-0.020237	1.493429
H	2.610947	-3.952435	-1.001324
H	0.554933	-4.539869	2.707990
H	0.992750	-5.419093	-2.130453
H	-1.057136	-6.036861	1.572652
H	-0.848064	-6.470150	-0.854965

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	1.714336
Cl2	C15	1.716817
F3	C23	1.331064
O4	C16	1.420055
O4	C14	1.348258
O5	C14	1.199726
O6	C24	1.370751
O6	C21	1.350450
N7	C18	1.148512
C8	C12	1.508683
C8	C9	1.490825
C8	C10	1.521497
C8	C11	1.510290
C9	C13	1.479637
C9	H30	1.087370
C9	C10	1.510782
C10	H31	1.083605
C10	C14	1.474784
C11	H33	1.090762
C11	H32	1.090370
C11	H34	1.091776
C12	H35	1.086932
C12	H36	1.091339
C12	H37	1.091219
C13	H38	1.083719
C13	C15	1.326526
C16	C17	1.506715
C16	C18	1.466485
C16	H39	1.093822
C17	C20	1.383872
C17	C19	1.391698
C19	H40	1.083221
C19	C21	1.383978
C20	H41	1.082128
C20	C22	1.389019
C21	C23	1.395671
C22	C23	1.375648
C22	H42	1.081505
C24	C26	1.385211
C24	C25	1.388578
C25	H43	1.082575
C25	C27	1.385877
C26	H44	1.081962
C26	C28	1.386941
C27	H45	1.081700
C27	C29	1.387684
C28	H46	1.081842
C28	C29	1.386378
C29	H47	1.081396

Total SCF energy

	Value	Units
Total Energy	-2149.91226921	Eh
Nuclear Repulsion	2916.53820297	Eh
Electronic Energy	-5066.45047218	Eh
One Electron Energy	-8746.51303688	Eh
Two Electron Energy	3680.06256471	Eh
Potential Energy	-4293.44360126	Eh
Kinetic Energy	2143.53133206	Eh
Virial Ratio	2.00297683
Dispersion correction	-0.023933248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94860	-5.37657	-0.42797
y	-2.64224	3.01874	0.37651
z	20.30784	-18.79594	1.51190
μ [Debye]			4.10700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91226921	Eh
Final Single Point Energy	-2149.93620246
Nuclear Repulsion	2916.53820297	Eh
Dispersion correction	-0.023933248	Eh

Report data

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