Cyfluthrin_beta_CONF37_gas

Title:	Cyfluthrin_beta_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455423
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_CONF37_gas
Cl	-5.056418	1.733397	-0.993629
Cl	-5.469415	4.335127	0.180370
F	4.237204	-2.979848	2.028963
O	1.265636	1.961181	-0.225056
O	-0.147603	0.338400	-0.839621
O	2.944782	-3.492987	-0.231115
N	4.089516	3.186731	-1.416275
C	-1.611197	1.246605	1.786544
C	-2.337089	1.762590	0.579193
C	-0.850286	2.012278	0.720230
C	-1.455590	-0.248552	1.925651
C	-1.764719	1.948501	3.115073
C	-3.268392	2.895502	0.649945
C	0.080654	1.327300	-0.198193
C	-4.437843	2.969537	0.025717
C	2.307237	1.329421	-0.966626
C	2.893181	0.174543	-0.193618
C	3.299498	2.378492	-1.212601
C	2.649534	-1.124548	-0.615037
C	3.612710	0.406893	0.972148
C	3.106091	-2.200469	0.132899
C	4.079868	-0.660384	1.719319
C	3.812789	-1.949330	1.303173
C	1.761569	-3.922717	-0.766705
C	1.841801	-4.947451	-1.698093
C	0.529674	-3.413627	-0.377945
C	0.678742	-5.467756	-2.241733
C	-0.624542	-3.937388	-0.939998
C	-0.558923	-4.963314	-1.870111
H	-2.589910	1.001171	-0.149723
H	-0.542595	3.012058	1.005293
H	-2.289387	-0.645922	2.506916
H	-1.446204	-0.764134	0.968057
H	-0.534552	-0.498011	2.456115
H	-1.792060	3.033948	3.027844
H	-2.683805	1.632730	3.610785
H	-0.929421	1.699064	3.770730
H	-2.994456	3.747760	1.259202
H	1.934704	0.982393	-1.935593
H	2.081197	-1.305151	-1.518559
H	3.816462	1.417884	1.301287
H	4.642597	-0.501519	2.629315
H	2.811264	-5.333172	-1.984001
H	0.461158	-2.615765	0.349957
H	0.743891	-6.269036	-2.965589
H	-1.583884	-3.535920	-0.641673
H	-1.464671	-5.367019	-2.301007

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	1.717482
Cl2	C15	1.718399
F3	C23	1.329987
O4	C14	1.344139
O4	C16	1.426176
O5	C14	1.200606
O6	C21	1.352453
O6	C24	1.368034
N7	C18	1.148417
C8	C11	1.509655
C8	C10	1.517322
C8	C12	1.510370
C8	C9	1.500285
C9	C10	1.514206
C9	C13	1.468271
C9	H30	1.083972
C10	C14	1.476260
C10	H31	1.084202
C11	H34	1.091757
C11	H33	1.087612
C11	H32	1.091325
C12	H36	1.090945
C12	H37	1.090792
C12	H35	1.089290
C13	C15	1.327689
C13	H38	1.082857
C16	H39	1.094580
C16	C18	1.464799
C16	C17	1.508183
C17	C20	1.389503
C17	C19	1.387298
C19	H40	1.082579
C19	C21	1.387609
C20	H41	1.082566
C20	C22	1.384045
C21	C23	1.389976
C22	H42	1.081663
C22	C23	1.380540
C24	C26	1.388478
C24	C25	1.387083
C25	H43	1.081842
C25	C27	1.385268
C26	H44	1.082183
C26	C28	1.386522
C27	H45	1.081786
C27	C29	1.387220
C28	C29	1.386341
C28	H46	1.081902
C29	H47	1.081216

Total SCF energy

	Value	Units
Total Energy	-2149.91348850	Eh
Nuclear Repulsion	2940.19026415	Eh
Electronic Energy	-5090.10375266	Eh
One Electron Energy	-8793.24136102	Eh
Two Electron Energy	3703.13760836	Eh
Potential Energy	-4293.43896773	Eh
Kinetic Energy	2143.52547923	Eh
Virial Ratio	2.00298014
Dispersion correction	-0.025203737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30645	-9.13064	-0.82419
y	-15.08405	14.61261	-0.47144
z	9.78289	-8.89662	0.88627
μ [Debye]			3.30142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9134885	Eh
Final Single Point Energy	-2149.93869224
Nuclear Repulsion	2940.19026415	Eh
Dispersion correction	-0.025203737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License