Cyfluthrin_CONF137_gas

Title:	Cyfluthrin_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454892
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_CONF137_gas
Cl	-2.359508	6.298517	-0.687696
Cl	-4.659763	5.623101	-2.291179
F	2.771191	-3.003748	3.237035
O	0.140258	0.526114	-1.206127
O	0.633578	2.239674	0.145609
O	1.043800	-3.970737	1.370069
N	1.903162	-1.181645	-3.427478
C	-2.435320	2.067823	0.791521
C	-2.175423	3.199112	-0.157612
C	-1.640973	1.815587	-0.476057
C	-3.804104	1.430827	0.845910
C	-1.752736	2.107175	2.137438
C	-3.228540	3.769309	-1.007244
C	-0.182620	1.591195	-0.449605
C	-3.386248	5.058132	-1.284342
C	1.511854	0.147850	-1.213082
C	1.859871	-0.697616	-0.014725
C	1.713541	-0.592724	-2.460205
C	1.314639	-1.971110	0.115534
C	2.701912	-0.204268	0.969293
C	1.613226	-2.748746	1.217520
C	3.015799	-0.981024	2.075245
C	2.472808	-2.242693	2.188755
C	1.800038	-5.089324	1.144022
C	1.249475	-6.293154	1.563555
C	3.031642	-5.060425	0.506565
C	1.940822	-7.471446	1.343560
C	3.713561	-6.251445	0.297924
C	3.178039	-7.458945	0.713430
H	-1.418612	3.899909	0.175787
H	-2.163812	1.254025	-1.241856
H	-3.736800	0.433605	1.282429
H	-4.476174	2.022913	1.468752
H	-4.269738	1.322574	-0.132799
H	-2.392489	2.627675	2.851762
H	-1.585900	1.097682	2.517298
H	-0.794692	2.619741	2.116578
H	-3.945632	3.093197	-1.455872
H	2.155041	1.033062	-1.240764
H	0.655950	-2.378094	-0.642714
H	3.111722	0.792948	0.883902
H	3.673345	-0.609641	2.849390
H	0.286772	-6.296827	2.057297
H	3.462554	-4.130574	0.159417
H	1.508720	-8.407581	1.671617
H	4.673297	-6.226323	-0.200844
H	3.715423	-8.382050	0.545393

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	1.717189
Cl2	C15	1.718939
F3	C23	1.329334
O4	C14	1.345724
O4	C16	1.422817
O5	C14	1.200410
O6	C21	1.356753
O6	C24	1.369025
N7	C18	1.148216
C8	C9	1.499405
C8	C12	1.509623
C8	C11	1.510726
C8	C10	1.517025
C9	H30	1.083990
C9	C13	1.468351
C9	C10	1.516966
C10	C14	1.475752
C10	H31	1.084048
C11	H34	1.089222
C11	H32	1.090656
C11	H33	1.090952
C12	H35	1.091083
C12	H37	1.086742
C12	H36	1.091423
C13	C15	1.327675
C13	H38	1.082874
C16	C17	1.507312
C16	C18	1.464392
C16	H39	1.094557
C17	C19	1.391414
C17	C20	1.385899
C19	C21	1.381392
C19	H40	1.083719
C20	C22	1.387445
C20	H41	1.081515
C21	C23	1.392217
C22	H42	1.081477
C22	C23	1.378235
C24	C25	1.388645
C24	C26	1.387096
C25	C27	1.383738
C25	H43	1.081939
C26	C28	1.388191
C26	H44	1.082044
C27	C29	1.388498
C27	H45	1.081981
C28	C29	1.384733
C28	H46	1.081894
C29	H47	1.081268

Total SCF energy

	Value	Units
Total Energy	-2149.91459163	Eh
Nuclear Repulsion	2842.00338314	Eh
Electronic Energy	-4991.91797476	Eh
One Electron Energy	-8597.08278255	Eh
Two Electron Energy	3605.16480778	Eh
Potential Energy	-4293.44494436	Eh
Kinetic Energy	2143.53035274	Eh
Virial Ratio	2.00297838
Dispersion correction	-0.023356429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19217	-5.51303	-0.32086
y	-28.55255	28.46154	-0.09102
z	12.79608	-11.69319	1.10289
μ [Debye]			2.92871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91459163	Eh
Final Single Point Energy	-2149.93794806
Nuclear Repulsion	2842.00338314	Eh
Dispersion correction	-0.023356429	Eh

Report data

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