Cyfluthrin_CONF216_gas

Title:	Cyfluthrin_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454931
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_CONF216_gas
Cl	-2.794579	5.307371	-1.975310
Cl	-5.430167	4.157832	-1.747517
F	5.080403	-1.923677	2.281268
O	0.164260	0.198776	-0.969136
O	0.902372	2.275101	-0.576017
O	2.950301	-3.400427	1.806886
N	0.943716	-2.015509	-3.303242
C	-1.564921	2.444555	1.340605
C	-1.935730	3.026816	0.011796
C	-1.312555	1.640085	0.081806
C	-2.642648	1.908978	2.254365
C	-0.426494	3.085621	2.096539
C	-3.325442	3.159485	-0.440015
C	0.032481	1.451430	-0.496836
C	-3.779158	4.086591	-1.275197
C	1.419960	-0.134998	-1.551628
C	2.410086	-0.604250	-0.516350
C	1.135659	-1.188004	-2.530329
C	2.184112	-1.805172	0.150964
C	3.522642	0.162005	-0.217243
C	3.084327	-2.256352	1.100435
C	4.429510	-0.282001	0.736664
C	4.209672	-1.478957	1.377538
C	2.064858	-4.349278	1.358581
C	0.945196	-4.624309	2.124799
C	2.310230	-5.036162	0.178585
C	0.060077	-5.606561	1.703196
C	1.414356	-6.007959	-0.236422
C	0.288440	-6.295994	0.522565
H	-1.257622	3.792738	-0.346646
H	-1.983726	0.803226	-0.072584
H	-2.206120	1.236465	2.993815
H	-3.128184	2.724773	2.792221
H	-3.416106	1.348444	1.730312
H	0.324349	3.525485	1.446203
H	-0.819314	3.876692	2.737430
H	0.070849	2.356562	2.738500
H	-4.052780	2.443381	-0.078748
H	1.831756	0.723085	-2.091448
H	1.309139	-2.399306	-0.083782
H	3.687964	1.106157	-0.717867
H	5.309513	0.297671	0.980207
H	0.775859	-4.078185	3.043448
H	3.190419	-4.811168	-0.410103
H	-0.814094	-5.827964	2.300851
H	1.599080	-6.542640	-1.158299
H	-0.406898	-7.056367	0.194112

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	1.717515
Cl2	C15	1.718718
F3	C23	1.331419
O4	C14	1.345204
O4	C16	1.423898
O5	C14	1.200589
O6	C24	1.373064
O6	C21	1.351275
N7	C18	1.148478
C8	C12	1.509443
C8	C9	1.497418
C8	C11	1.511058
C8	C10	1.515069
C9	C13	1.467322
C9	H30	1.083950
C9	C10	1.521930
C10	H31	1.083808
C10	C14	1.476326
C11	H32	1.090696
C11	H34	1.089526
C11	H33	1.091126
C12	H35	1.086362
C12	H37	1.091325
C12	H36	1.091257
C13	H38	1.082746
C13	C15	1.327747
C16	C17	1.507431
C16	H39	1.094207
C16	C18	1.465437
C17	C20	1.383616
C17	C19	1.392331
C19	H40	1.083365
C19	C21	1.383996
C20	C22	1.389061
C20	H41	1.081378
C21	C23	1.395539
C22	C23	1.375410
C22	H42	1.081544
C24	C26	1.387230
C24	C25	1.384332
C25	H43	1.082055
C25	C27	1.387805
C26	C28	1.385356
C26	H44	1.082547
C27	C29	1.386130
C27	H45	1.081844
C28	H46	1.081602
C28	C29	1.388061
C29	H47	1.081454

Total SCF energy

	Value	Units
Total Energy	-2149.91445423	Eh
Nuclear Repulsion	2877.16531652	Eh
Electronic Energy	-5027.07977076	Eh
One Electron Energy	-8667.61493886	Eh
Two Electron Energy	3640.53516810	Eh
Potential Energy	-4293.44107870	Eh
Kinetic Energy	2143.52662447	Eh
Virial Ratio	2.00298006
Dispersion correction	-0.023375218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66460	-5.07784	-0.41324
y	-17.78726	17.80869	0.02143
z	18.52862	-17.34304	1.18558
μ [Debye]			3.19179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91445423	Eh
Final Single Point Energy	-2149.93782945
Nuclear Repulsion	2877.16531652	Eh
Dispersion correction	-0.023375218	Eh

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