Cyfluthrin_CONF228_gas

Title:	Cyfluthrin_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454935
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_CONF228_gas
Cl	-2.547529	5.913162	-1.196010
Cl	-5.244775	4.914851	-1.411360
F	5.046499	-1.392659	2.248049
O	0.054165	0.144122	-1.205985
O	0.829434	2.212434	-0.850031
O	3.003434	-3.043488	1.919596
N	0.878532	-2.321918	-3.244553
C	-1.591556	2.253741	1.178805
C	-1.880442	3.069334	-0.046765
C	-1.401024	1.640685	-0.195225
C	-2.734051	1.697220	1.994769
C	-0.401098	2.645281	2.019540
C	-3.244645	3.418717	-0.460715
C	-0.059077	1.409665	-0.766518
C	-3.618807	4.592378	-0.955945
C	1.317673	-0.222625	-1.751531
C	2.330977	-0.534387	-0.679567
C	1.055132	-1.395680	-2.588752
C	2.164422	-1.667786	0.110871
C	3.404763	0.313187	-0.468409
C	3.084633	-1.972064	1.099718
C	4.325221	0.022490	0.528368
C	4.162250	-1.108004	1.295423
C	2.244748	-4.121389	1.537164
C	2.534084	-4.822313	0.374413
C	1.208828	-4.516146	2.366756
C	1.765510	-5.926230	0.041734
C	0.453980	-5.630272	2.027863
C	0.724994	-6.333928	0.864765
H	-1.124831	3.811738	-0.276440
H	-2.139387	0.896661	-0.472392
H	-2.389471	0.860453	2.603840
H	-3.129937	2.459130	2.667971
H	-3.560631	1.332857	1.385730
H	0.007405	1.777574	2.540763
H	0.399821	3.096729	1.439666
H	-0.712267	3.368377	2.775032
H	-4.019787	2.668625	-0.363965
H	1.699832	0.573346	-2.398394
H	1.321366	-2.327245	-0.056765
H	3.525072	1.205037	-1.067313
H	5.172260	0.669519	0.711558
H	3.348935	-4.509589	-0.266034
H	1.004110	-3.958600	3.271120
H	1.984409	-6.470940	-0.866752
H	-0.354057	-5.943193	2.675601
H	0.129444	-7.196744	0.599332

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	1.717480
Cl2	C15	1.719059
F3	C23	1.330572
O4	C14	1.344453
O4	C16	1.424281
O5	C14	1.200360
O6	C24	1.372490
O6	C21	1.351570
N7	C18	1.148555
C8	C9	1.500223
C8	C12	1.509082
C8	C10	1.516608
C8	C11	1.510234
C9	H30	1.083911
C9	C13	1.467812
C9	C10	1.514239
C10	C14	1.476675
C10	H31	1.084239
C11	H34	1.089460
C11	H32	1.090817
C11	H33	1.091070
C12	H37	1.091083
C12	H36	1.086982
C12	H35	1.091542
C13	C15	1.327678
C13	H38	1.082979
C16	C17	1.507676
C16	H39	1.094553
C16	C18	1.464898
C17	C19	1.391807
C17	C20	1.384191
C19	H40	1.083389
C19	C21	1.384627
C20	C22	1.387556
C20	H41	1.080998
C21	C23	1.395048
C22	H42	1.081518
C22	C23	1.375845
C24	C25	1.388164
C24	C26	1.384625
C25	C27	1.385646
C25	H43	1.082567
C26	H44	1.081962
C26	C28	1.387775
C27	C29	1.387902
C27	H45	1.081653
C28	C29	1.386138
C28	H46	1.081854
C29	H47	1.081474

Total SCF energy

	Value	Units
Total Energy	-2149.91434281	Eh
Nuclear Repulsion	2882.40370616	Eh
Electronic Energy	-5032.31804897	Eh
One Electron Energy	-8678.07770628	Eh
Two Electron Energy	3645.75965731	Eh
Potential Energy	-4293.44703890	Eh
Kinetic Energy	2143.53269608	Eh
Virial Ratio	2.00297716
Dispersion correction	-0.023727510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30896	-4.69993	-0.39098
y	-23.53698	23.47056	-0.06641
z	15.13058	-14.17969	0.95089
μ [Debye]			2.61875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91434281	Eh
Final Single Point Energy	-2149.93807032
Nuclear Repulsion	2882.40370616	Eh
Dispersion correction	-0.023727510	Eh

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