Cyfluthrin_CONF59_gas

Title:	Cyfluthrin_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455003
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_CONF59_gas
Cl	-3.027391	5.326398	1.367459
Cl	-4.870855	5.581891	-0.836001
F	2.832224	-2.911660	2.730516
O	0.715816	0.986803	-1.682905
O	0.734819	2.176750	0.211124
O	0.834753	-3.358686	0.923198
N	2.968697	-0.310170	-3.731875
C	-2.296174	1.147787	0.048881
C	-2.168389	2.644370	-0.023032
C	-1.332041	1.782413	-0.936053
C	-3.503265	0.465066	-0.548132
C	-1.774185	0.453800	1.283633
C	-3.218782	3.495427	-0.597009
C	0.125361	1.707652	-0.707645
C	-3.643146	4.643574	-0.083065
C	2.090454	0.696250	-1.486249
C	2.307857	-0.283586	-0.357316
C	2.563132	0.139024	-2.755882
C	1.512498	-1.420180	-0.267323
C	3.284660	-0.047875	0.595154
C	1.678260	-2.305098	0.782136
C	3.477941	-0.942454	1.636690
C	2.672356	-2.056997	1.724897
C	1.289185	-4.627927	0.684530
C	0.498313	-5.659931	1.171672
C	2.442351	-4.900357	-0.036352
C	0.866769	-6.972313	0.932055
C	2.799877	-6.222838	-0.263434
C	2.020105	-7.262428	0.215556
H	-1.615084	3.086249	0.797598
H	-1.627866	1.713046	-1.977420
H	-3.282446	-0.584164	-0.748809
H	-4.344755	0.501515	0.145323
H	-3.828932	0.911430	-1.486845
H	-0.939070	0.975111	1.746417
H	-2.569346	0.382243	2.027291
H	-1.447525	-0.561890	1.050654
H	-3.690238	3.177631	-1.518745
H	2.657671	1.612433	-1.288615
H	0.740953	-1.624353	-0.999925
H	3.891581	0.846392	0.543440
H	4.232113	-0.766125	2.391515
H	-0.397453	-5.427500	1.732343
H	3.056918	-4.102477	-0.432797
H	0.248732	-7.774327	1.313463
H	3.698590	-6.434773	-0.827399
H	2.305542	-8.289273	0.031906

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	1.717388
Cl2	C15	1.718901
F3	C23	1.329389
O4	C14	1.348849
O4	C16	1.418705
O5	C14	1.198177
O6	C24	1.369103
O6	C21	1.357000
N7	C18	1.148399
C8	C9	1.503749
C8	C10	1.517365
C8	C11	1.509835
C8	C12	1.509537
C9	C13	1.468698
C9	H30	1.083899
C9	C10	1.508660
C10	H31	1.084790
C10	C14	1.477085
C11	H32	1.090833
C11	H34	1.089258
C11	H33	1.091015
C12	H35	1.087819
C12	H36	1.091068
C12	H37	1.092068
C13	C15	1.327579
C13	H38	1.082988
C16	C17	1.510574
C16	C18	1.464887
C16	H39	1.095530
C17	C20	1.384523
C17	C19	1.390158
C19	H40	1.083362
C19	C21	1.382722
C20	C22	1.386516
C20	H41	1.082008
C21	C23	1.392329
C22	C23	1.378025
C22	H42	1.081493
C24	C26	1.386968
C24	C25	1.388459
C25	H43	1.082023
C25	C27	1.384024
C26	C28	1.388649
C26	H44	1.082346
C27	C29	1.388424
C27	H45	1.081974
C28	C29	1.384999
C28	H46	1.081970
C29	H47	1.081486

Total SCF energy

	Value	Units
Total Energy	-2149.91266813	Eh
Nuclear Repulsion	2896.95340084	Eh
Electronic Energy	-5046.86606897	Eh
One Electron Energy	-8706.94513538	Eh
Two Electron Energy	3660.07906642	Eh
Potential Energy	-4293.43819445	Eh
Kinetic Energy	2143.52552632	Eh
Virial Ratio	2.00297974
Dispersion correction	-0.024737087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62017	-5.96290	-0.34274
y	-32.76535	32.32985	-0.43551
z	-1.67457	2.23721	0.56264
μ [Debye]			2.00737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91266813	Eh
Final Single Point Energy	-2149.93740522
Nuclear Repulsion	2896.95340084	Eh
Dispersion correction	-0.024737087	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License