Cyfluthrin_CONF48_gas

Title:	Cyfluthrin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454995
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_CONF48_gas
Cl	-5.370540	1.347576	-0.405615
Cl	-5.738089	4.203767	-0.231143
F	4.114550	-2.687511	-2.379385
O	1.155370	1.903023	0.677603
O	-0.353092	0.250807	0.704305
O	2.977037	-3.590986	-0.167061
N	3.988122	2.573621	2.236109
C	-1.334360	2.008939	-1.767361
C	-2.319540	2.021197	-0.631221
C	-0.870140	2.334976	-0.360374
C	-1.322605	3.150423	-2.754407
C	-0.988149	0.679712	-2.393593
C	-3.323150	3.087848	-0.492061
C	-0.044928	1.366989	0.392026
C	-4.632732	2.897764	-0.390774
C	2.104166	1.033848	1.284310
C	2.666236	0.038855	0.298337
C	3.153329	1.910612	1.809421
C	2.543276	-1.318181	0.556443
C	3.279965	0.477352	-0.866263
C	3.027663	-2.253006	-0.347550
C	3.771926	-0.448677	-1.771869
C	3.641818	-1.796448	-1.510366
C	2.024975	-4.138993	0.652274
C	0.678806	-3.822515	0.524485
C	2.450140	-5.068234	1.587768
C	-0.242089	-4.440231	1.355755
C	1.515817	-5.688243	2.403933
C	0.169896	-5.373451	2.296406
H	-2.638122	1.039071	-0.299990
H	-0.605423	3.373652	-0.193484
H	-1.498531	4.119859	-2.290107
H	-0.358158	3.202704	-3.261428
H	-2.091943	3.005366	-3.514354
H	0.030136	0.689475	-2.787223
H	-1.069957	-0.152660	-1.698441
H	-1.663841	0.480956	-3.226660
H	-2.982880	4.115876	-0.471512
H	1.654667	0.502681	2.129907
H	2.053127	-1.651084	1.462194
H	3.385603	1.534623	-1.071635
H	4.258555	-0.131965	-2.684391
H	0.349154	-3.096672	-0.207735
H	3.502956	-5.304143	1.667273
H	-1.289983	-4.188815	1.262060
H	1.846649	-6.415667	3.133009
H	-0.554671	-5.852673	2.940578

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	1.716876
Cl2	C15	1.718412
F3	C23	1.331414
O4	C16	1.422594
O4	C14	1.345214
O5	C14	1.199310
O6	C21	1.351048
O6	C24	1.370417
N7	C18	1.148270
C8	C11	1.509100
C8	C9	1.503843
C8	C10	1.517041
C8	C12	1.509594
C9	C13	1.471171
C9	C10	1.507506
C9	H30	1.084334
C10	H31	1.084793
C10	C14	1.477863
C11	H32	1.089188
C11	H33	1.090854
C11	H34	1.091074
C12	H36	1.087553
C12	H35	1.091762
C12	H37	1.090901
C13	H38	1.083073
C13	C15	1.327176
C16	C18	1.464650
C16	H39	1.095090
C16	C17	1.509330
C17	C19	1.386825
C17	C20	1.387529
C19	H40	1.082338
C19	C21	1.387707
C20	H41	1.082201
C20	C22	1.385524
C21	C23	1.392039
C22	H42	1.081578
C22	C23	1.379057
C24	C25	1.388762
C24	C26	1.385425
C25	H43	1.082435
C25	C27	1.385868
C26	H44	1.081848
C26	C28	1.386902
C27	C29	1.387608
C27	H45	1.081698
C28	C29	1.386420
C28	H46	1.081733
C29	H47	1.081484

Total SCF energy

	Value	Units
Total Energy	-2149.91311696	Eh
Nuclear Repulsion	2914.45314332	Eh
Electronic Energy	-5064.36626028	Eh
One Electron Energy	-8741.86696465	Eh
Two Electron Energy	3677.50070437	Eh
Potential Energy	-4293.43881942	Eh
Kinetic Energy	2143.52570246	Eh
Virial Ratio	2.00297986
Dispersion correction	-0.024684326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.52525	-14.22629	-0.70104
y	-9.21554	8.99998	-0.21555
z	-4.60902	3.96580	-0.64322
μ [Debye]			2.47961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91311696	Eh
Final Single Point Energy	-2149.93780128
Nuclear Repulsion	2914.45314332	Eh
Dispersion correction	-0.024684326	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License