Cyfluthrin_CONF279_gas

Title:	Cyfluthrin_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454948
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_CONF279_gas
Cl	-2.926061	3.183774	-2.506494
Cl	-5.388807	4.322719	-1.524287
F	4.532771	-1.777978	2.525498
O	-0.078449	0.651403	-0.893597
O	0.844692	2.649361	-0.488605
O	2.343297	-3.151764	1.931352
N	0.532248	-1.626608	-3.218416
C	-1.498761	2.863778	1.587882
C	-1.834901	3.632146	0.353716
C	-1.394606	2.194438	0.225832
C	-2.624947	2.362104	2.459866
C	-0.260967	3.237563	2.365948
C	-3.227917	4.006525	0.023739
C	-0.093133	1.903792	-0.402980
C	-3.773697	3.856138	-1.175750
C	1.148337	0.207515	-1.462185
C	2.076925	-0.334576	-0.405403
C	0.786633	-0.819312	-2.441945
C	1.763197	-1.523678	0.243805
C	3.211931	0.375497	-0.046572
C	2.594014	-2.019878	1.234368
C	4.044814	-0.109067	0.951202
C	3.734862	-1.297518	1.575695
C	1.796625	-4.234172	1.294034
C	0.832830	-4.952361	1.984105
C	2.214362	-4.636819	0.032569
C	0.281072	-6.083654	1.402805
C	1.645213	-5.763007	-0.540612
C	0.679033	-6.490571	0.138440
H	-1.084732	4.355489	0.042760
H	-2.167611	1.465426	0.012924
H	-2.931322	3.131160	3.171700
H	-3.504273	2.071768	1.884412
H	-2.303301	1.492171	3.033854
H	0.524931	3.655353	1.742233
H	-0.517724	3.982760	3.120801
H	0.147704	2.369914	2.886402
H	-3.837927	4.457531	0.797774
H	1.639207	1.023816	-2.000979
H	0.873695	-2.078902	-0.030788
H	3.446826	1.311784	-0.533855
H	4.937247	0.428197	1.242153
H	0.525262	-4.625698	2.968706
H	2.973505	-4.081317	-0.502859
H	-0.470270	-6.644778	1.942223
H	1.965325	-6.072614	-1.526402
H	0.240618	-7.368670	-0.315408

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	1.715063
Cl2	C15	1.716903
F3	C23	1.330273
O4	C14	1.345139
O4	C16	1.423142
O5	C14	1.201133
O6	C21	1.352705
O6	C24	1.369902
N7	C18	1.148628
C8	C9	1.492161
C8	C12	1.509051
C8	C11	1.510075
C8	C10	1.521198
C9	C13	1.479709
C9	H30	1.087507
C9	C10	1.509045
C10	C14	1.474351
C10	H31	1.083663
C11	H34	1.090735
C11	H33	1.090255
C11	H32	1.091797
C12	H36	1.091350
C12	H35	1.086832
C12	H37	1.091192
C13	C15	1.326373
C13	H38	1.083812
C16	C17	1.507623
C16	H39	1.094349
C16	C18	1.464627
C17	C20	1.386074
C17	C19	1.390633
C19	C21	1.384806
C19	H40	1.083923
C20	C22	1.387101
C20	H41	1.081320
C21	C23	1.392782
C22	C23	1.377853
C22	H42	1.081546
C24	C25	1.385963
C24	C26	1.388497
C25	H43	1.082010
C25	C27	1.386424
C26	H44	1.082388
C26	C28	1.385917
C27	H45	1.081826
C27	C29	1.386569
C28	C29	1.387071
C28	H46	1.081716
C29	H47	1.081316

Total SCF energy

	Value	Units
Total Energy	-2149.91292455	Eh
Nuclear Repulsion	2922.90384438	Eh
Electronic Energy	-5072.81676893	Eh
One Electron Energy	-8759.24422633	Eh
Two Electron Energy	3686.42745740	Eh
Potential Energy	-4293.45036045	Eh
Kinetic Energy	2143.53743590	Eh
Virial Ratio	2.00297428
Dispersion correction	-0.024594168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61211	-7.82039	-0.20827
y	-10.93879	11.51745	0.57866
z	19.89516	-18.69559	1.19957
μ [Debye]			3.42643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91292455	Eh
Final Single Point Energy	-2149.93751872
Nuclear Repulsion	2922.90384438	Eh
Dispersion correction	-0.024594168	Eh

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