Cyfluthrin_CONF159_gas

Title:	Cyfluthrin_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454906
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_CONF159_gas
Cl	-2.999458	5.654184	-1.093456
Cl	-5.546111	4.331882	-1.384312
F	4.559144	-1.841154	2.806775
O	0.184722	0.152333	-1.110631
O	0.815941	2.244205	-0.621431
O	2.816195	-3.531438	1.776517
N	1.279750	-1.965053	-3.413708
C	-1.674606	2.101265	1.276930
C	-2.015110	2.884240	0.043062
C	-1.397167	1.505921	-0.090715
C	-2.774093	1.439410	2.073315
C	-0.545773	2.604618	2.143886
C	-3.401090	3.083398	-0.399586
C	-0.023562	1.385857	-0.618035
C	-3.903513	4.208635	-0.892867
C	1.507244	-0.139711	-1.558574
C	2.367328	-0.611738	-0.414443
C	1.362839	-1.163754	-2.595253
C	2.173792	-1.886699	0.112838
C	3.299419	0.243528	0.146762
C	2.917800	-2.313762	1.199414
C	4.045638	-0.175576	1.240626
C	3.849784	-1.435372	1.755698
C	1.929772	-4.432986	1.236624
C	0.637504	-4.494019	1.732466
C	2.347491	-5.277117	0.219822
C	-0.248931	-5.418226	1.199777
C	1.452227	-6.197215	-0.305087
C	0.154272	-6.267888	0.179889
H	-1.334612	3.699594	-0.173830
H	-2.059766	0.699664	-0.384594
H	-2.363320	0.635164	2.685086
H	-3.247201	2.159363	2.742708
H	-3.555225	1.004582	1.451191
H	0.208340	3.154325	1.587358
H	-0.947266	3.271797	2.908034
H	-0.051129	1.776728	2.654923
H	-4.084572	2.246543	-0.328775
H	1.957798	0.743044	-2.021892
H	1.447627	-2.553116	-0.336366
H	3.441264	1.238759	-0.250572
H	4.779034	0.475131	1.697247
H	0.333394	-3.827833	2.529404
H	3.361423	-5.213948	-0.153663
H	-1.259091	-5.471232	1.583433
H	1.771590	-6.858155	-1.099801
H	-0.540784	-6.984765	-0.235777

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	1.716730
Cl2	C15	1.718964
F3	C23	1.331395
O4	C14	1.344476
O4	C16	1.426537
O5	C14	1.200641
O6	C24	1.374780
O6	C21	1.351335
N7	C18	1.148413
C8	C12	1.509715
C8	C9	1.500474
C8	C11	1.510349
C8	C10	1.517188
C9	H30	1.083938
C9	C13	1.468517
C9	C10	1.516415
C10	H31	1.084183
C10	C14	1.476236
C11	H32	1.090784
C11	H34	1.089165
C11	H33	1.090986
C12	H35	1.086548
C12	H37	1.091436
C12	H36	1.090984
C13	C15	1.327371
C13	H38	1.082815
C16	H39	1.094038
C16	C17	1.507179
C16	C18	1.464316
C17	C19	1.393200
C17	C20	1.383916
C19	H40	1.083149
C19	C21	1.384405
C20	H41	1.080962
C20	C22	1.388895
C21	C23	1.396286
C22	H42	1.081569
C22	C23	1.375043
C24	C26	1.385977
C24	C25	1.385475
C25	H43	1.082311
C25	C27	1.386969
C26	C28	1.386942
C26	H44	1.082377
C27	C29	1.387325
C27	H45	1.081862
C28	H46	1.081852
C28	C29	1.387402
C29	H47	1.081570

Total SCF energy

	Value	Units
Total Energy	-2149.91446460	Eh
Nuclear Repulsion	2886.63225707	Eh
Electronic Energy	-5036.54672168	Eh
One Electron Energy	-8686.47786198	Eh
Two Electron Energy	3649.93114030	Eh
Potential Energy	-4293.43442116	Eh
Kinetic Energy	2143.51995656	Eh
Virial Ratio	2.00298318
Dispersion correction	-0.023729042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13508	-5.62746	-0.49238
y	-21.50578	21.29925	-0.20654
z	13.85506	-12.78748	1.06759
μ [Debye]			3.03406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9144646	Eh
Final Single Point Energy	-2149.93819364
Nuclear Repulsion	2886.63225707	Eh
Dispersion correction	-0.023729042	Eh

Report data

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