Cyfluthrin_CONF88_gas

Title:	Cyfluthrin_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455015
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_CONF88_gas
Cl	-2.458051	6.188048	-0.130596
Cl	-4.620303	5.730329	-1.982944
F	2.859041	-2.955161	3.073079
O	0.246612	0.556232	-1.418554
O	0.660421	2.159015	0.086841
O	0.948700	-3.807748	1.342084
N	2.076246	-1.155454	-3.579020
C	-2.433711	1.768855	0.602398
C	-2.170870	3.050003	-0.133692
C	-1.582503	1.754820	-0.653442
C	-3.782164	1.098189	0.493685
C	-1.796375	1.592351	1.959517
C	-3.201572	3.726408	-0.931936
C	-0.122066	1.552306	-0.590551
C	-3.392501	5.038422	-0.998671
C	1.619561	0.190681	-1.386726
C	1.953669	-0.648664	-0.179130
C	1.857046	-0.557878	-2.623218
C	1.312083	-1.867760	0.014308
C	2.888259	-0.207742	0.743016
C	1.607982	-2.642782	1.118997
C	3.202904	-0.984827	1.848102
C	2.564101	-2.192984	2.024793
C	1.576680	-4.989354	1.051998
C	0.964183	-6.138781	1.533312
C	2.737162	-5.070970	0.296694
C	1.519951	-7.374708	1.254563
C	3.283178	-6.319085	0.029452
C	2.683643	-7.473487	0.503659
H	-1.452094	3.703935	0.346669
H	-2.055621	1.313447	-1.523536
H	-3.700651	0.044546	0.763775
H	-4.495790	1.562769	1.175675
H	-4.206344	1.141323	-0.508697
H	-1.600921	0.537568	2.160763
H	-0.859622	2.133532	2.064843
H	-2.477583	1.955249	2.730569
H	-3.863960	3.115780	-1.532712
H	2.257034	1.080597	-1.404354
H	0.577511	-2.232280	-0.693869
H	3.372645	0.750108	0.609838
H	3.932685	-0.653290	2.573954
H	0.059495	-6.055715	2.120600
H	3.215634	-4.183740	-0.096412
H	1.039624	-8.268268	1.630614
H	4.187008	-6.380194	-0.561919
H	3.115380	-8.441157	0.289168

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	1.717088
Cl2	C15	1.719019
F3	C23	1.329213
O4	C14	1.346728
O4	C16	1.421137
O5	C14	1.199684
O6	C21	1.357043
O6	C24	1.369197
N7	C18	1.148348
C8	C10	1.517197
C8	C9	1.500751
C8	C11	1.509946
C8	C12	1.509676
C9	C10	1.514535
C9	C13	1.468695
C9	H30	1.083980
C10	C14	1.475752
C10	H31	1.084304
C11	H33	1.090966
C11	H32	1.090760
C11	H34	1.089293
C12	H35	1.091453
C12	H37	1.090991
C12	H36	1.086958
C13	C15	1.327512
C13	H38	1.082846
C16	C17	1.508117
C16	C18	1.464804
C16	H39	1.094821
C17	C19	1.391131
C17	C20	1.385000
C19	C21	1.381504
C19	H40	1.083506
C20	C22	1.387111
C20	H41	1.081593
C21	C23	1.391743
C22	H42	1.081369
C22	C23	1.378018
C24	C25	1.388524
C24	C26	1.387034
C25	C27	1.383508
C25	H43	1.081789
C26	H44	1.081963
C26	C28	1.388288
C27	C29	1.388450
C27	H45	1.081932
C28	C29	1.384543
C28	H46	1.081833
C29	H47	1.081105

Total SCF energy

	Value	Units
Total Energy	-2149.91421505	Eh
Nuclear Repulsion	2856.66784214	Eh
Electronic Energy	-5006.58205720	Eh
One Electron Energy	-8626.40741724	Eh
Two Electron Energy	3619.82536004	Eh
Potential Energy	-4293.45184223	Eh
Kinetic Energy	2143.53762717	Eh
Virial Ratio	2.00297480
Dispersion correction	-0.023644002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27882	-4.61070	-0.33188
y	-30.77704	30.61387	-0.16316
z	9.01201	-8.09321	0.91880
μ [Debye]			2.51748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91421505	Eh
Final Single Point Energy	-2149.93785905
Nuclear Repulsion	2856.66784214	Eh
Dispersion correction	-0.023644002	Eh

Report data

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