Cyfluthrin_beta_CONF145_gas

Title:	Cyfluthrin_beta_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455356
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_CONF145_gas
Cl	-4.227006	3.450887	3.282409
Cl	-5.238488	5.416127	1.425623
F	5.031269	-1.589370	-0.260481
O	-0.647778	0.762629	-1.498448
O	-0.962356	0.222110	0.649085
O	3.104719	-3.266751	0.585633
N	-0.554222	-0.945702	-4.332222
C	-0.522792	3.328327	1.001912
C	-1.978485	2.988906	1.138088
C	-1.208041	2.496644	-0.067028
C	0.446745	2.689527	1.966352
C	-0.117964	4.725147	0.595621
C	-3.037442	3.987610	0.930556
C	-0.940056	1.053033	-0.214612
C	-4.029934	4.244969	1.773209
C	-0.266026	-0.579200	-1.761173
C	1.162029	-0.847193	-1.351959
C	-0.434242	-0.765486	-3.204250
C	1.461932	-1.951125	-0.571849
C	2.175024	0.015477	-1.754609
C	2.773918	-2.215808	-0.204330
C	3.482409	-0.228001	-1.374548
C	3.773123	-1.343647	-0.612174
C	2.810667	-4.534955	0.163775
C	2.710983	-4.879982	-1.177419
C	2.646028	-5.493809	1.153678
C	2.438209	-6.196858	-1.518909
C	2.380631	-6.805067	0.795555
C	2.270758	-7.163856	-0.540412
H	-2.195751	2.225975	1.877480
H	-1.386523	3.012735	-1.003970
H	0.577643	3.340078	2.832315
H	0.114480	1.719880	2.328227
H	1.425556	2.557582	1.501427
H	0.890716	4.720756	0.180020
H	-0.776501	5.163343	-0.153343
H	-0.118556	5.388055	1.462140
H	-3.025617	4.562338	0.012523
H	-0.934662	-1.280396	-1.250951
H	0.676649	-2.616486	-0.234045
H	1.951136	0.879247	-2.366753
H	4.284015	0.431206	-1.678874
H	2.849665	-4.140611	-1.955464
H	2.729717	-5.207436	2.193659
H	2.362663	-6.464277	-2.564543
H	2.252524	-7.550095	1.569559
H	2.059022	-8.187894	-0.815774

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	1.716709
Cl2	C15	1.718438
F3	C23	1.329285
O4	C14	1.348331
O4	C16	1.419600
O5	C14	1.198709
O6	C21	1.355711
O6	C24	1.368493
N7	C18	1.148562
C8	C9	1.500931
C8	C12	1.509988
C8	C11	1.509375
C8	C10	1.517859
C9	C13	1.470330
C9	C10	1.512683
C9	H30	1.084421
C10	C14	1.475673
C10	H31	1.084466
C11	H33	1.087000
C11	H32	1.090982
C11	H34	1.091621
C12	H36	1.089327
C12	H37	1.091010
C12	H35	1.090953
C13	H38	1.083161
C13	C15	1.327154
C16	C18	1.464742
C16	H39	1.095023
C16	C17	1.509509
C17	C20	1.390139
C17	C19	1.384622
C19	H40	1.083276
C19	C21	1.387961
C20	C22	1.383106
C20	H41	1.082102
C21	C23	1.387592
C22	C23	1.382170
C22	H42	1.081545
C24	C26	1.387954
C24	C25	1.388446
C25	C27	1.387510
C25	H43	1.082246
C26	H44	1.081931
C26	C28	1.384950
C27	C29	1.385850
C27	H45	1.081929
C28	C29	1.387663
C28	H46	1.081924
C29	H47	1.081346

Total SCF energy

	Value	Units
Total Energy	-2149.91316825	Eh
Nuclear Repulsion	2848.48888905	Eh
Electronic Energy	-4998.40205730	Eh
One Electron Energy	-8609.95842580	Eh
Two Electron Energy	3611.55636850	Eh
Potential Energy	-4293.44248394	Eh
Kinetic Energy	2143.52931569	Eh
Virial Ratio	2.00297820
Dispersion correction	-0.023589174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75981	-20.25051	0.50930
y	-12.53182	13.03888	0.50706
z	-5.54789	5.99510	0.44722
μ [Debye]			2.15154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91316825	Eh
Final Single Point Energy	-2149.93675742
Nuclear Repulsion	2848.48888905	Eh
Dispersion correction	-0.023589174	Eh

Report data

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