Cyfluthrin_beta_CONF15_gas

Title:	Cyfluthrin_beta_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455360
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_CONF15_gas
Cl	-3.529461	4.354440	-1.785639
Cl	-5.679794	3.825399	0.063621
F	4.310531	-2.057462	-2.574678
O	0.782847	0.778472	1.710059
O	0.861620	2.236050	0.014755
O	2.350954	-3.151413	-1.213372
N	2.879855	-0.289547	4.039028
C	-1.751424	0.547759	-0.660604
C	-2.069443	1.984579	-0.348176
C	-1.212653	1.191335	0.603883
C	-0.833656	0.265643	-1.824763
C	-2.805129	-0.516328	-0.467428
C	-3.413881	2.407825	0.068288
C	0.228435	1.496157	0.712668
C	-4.106855	3.397622	-0.481662
C	2.202084	0.785266	1.755703
C	2.798901	0.014212	0.602118
C	2.560507	0.176989	3.039307
C	2.276546	-1.235821	0.277822
C	3.833346	0.555226	-0.135896
C	2.789448	-1.943030	-0.796072
C	4.359702	-0.152665	-1.208641
C	3.833940	-1.380449	-1.532231
C	1.323208	-3.755712	-0.534361
C	1.577226	-4.450828	0.637714
C	0.044185	-3.689765	-1.062377
C	0.529820	-5.086346	1.287117
C	-0.995292	-4.332797	-0.406069
C	-0.756374	-5.028193	0.769810
H	-1.523666	2.703939	-0.948174
H	-1.670350	0.844860	1.524322
H	-1.425259	0.130482	-2.731590
H	-0.120619	1.064668	-2.014023
H	-0.267577	-0.652654	-1.656270
H	-3.424031	-0.351642	0.413663
H	-3.467717	-0.559630	-1.333267
H	-2.333374	-1.494072	-0.354331
H	-3.891025	1.879273	0.884615
H	2.587907	1.810142	1.749736
H	1.464780	-1.652504	0.860813
H	4.225732	1.534235	0.103796
H	5.164635	0.254656	-1.805042
H	2.583736	-4.496854	1.033016
H	-0.127586	-3.155184	-1.987583
H	0.722621	-5.631504	2.201145
H	-1.993939	-4.292942	-0.820652
H	-1.568388	-5.529751	1.278408

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	1.717335
Cl2	C15	1.718855
F3	C23	1.331233
O4	C16	1.419987
O4	C14	1.348048
O5	C14	1.198102
O6	C21	1.351520
O6	C24	1.372040
N7	C18	1.148513
C8	C11	1.509024
C8	C9	1.504393
C8	C10	1.517693
C8	C12	1.509931
C9	C13	1.469725
C9	C10	1.506566
C9	H30	1.084135
C10	H31	1.084776
C10	C14	1.476985
C11	H33	1.087512
C11	H32	1.091145
C11	H34	1.091835
C12	H35	1.089258
C12	H37	1.091479
C12	H36	1.091135
C13	H38	1.083247
C13	C15	1.327538
C16	C17	1.510455
C16	H39	1.095110
C16	C18	1.464960
C17	C20	1.381100
C17	C19	1.393056
C19	H40	1.082805
C19	C21	1.384363
C20	H41	1.081609
C20	C22	1.388864
C21	C23	1.396206
C22	H42	1.081444
C22	C23	1.374260
C24	C26	1.385298
C24	C25	1.386171
C25	H43	1.082333
C25	C27	1.386603
C26	H44	1.082261
C26	C28	1.387351
C27	H45	1.081581
C27	C29	1.387546
C28	C29	1.386849
C28	H46	1.082018
C29	H47	1.081480

Total SCF energy

	Value	Units
Total Energy	-2149.91192252	Eh
Nuclear Repulsion	2988.65804104	Eh
Electronic Energy	-5138.56996355	Eh
One Electron Energy	-8890.17968684	Eh
Two Electron Energy	3751.60972329	Eh
Potential Energy	-4293.44582403	Eh
Kinetic Energy	2143.53390152	Eh
Virial Ratio	2.00297547
Dispersion correction	-0.027223655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.31620	-5.07267	-0.75647
y	-25.63626	25.02393	-0.61232
z	2.73728	-3.17584	-0.43856
μ [Debye]			2.71333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91192252	Eh
Final Single Point Energy	-2149.93914617
Nuclear Repulsion	2988.65804104	Eh
Dispersion correction	-0.027223655	Eh

Report data

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