Cyfluthrin_beta_CONF296_gas

Title:	Cyfluthrin_beta_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455399
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_beta_CONF296_gas
Cl	-3.678979	3.303242	-1.147830
Cl	-5.012899	5.367625	0.366768
F	4.241559	-2.405987	2.035965
O	0.195925	1.476466	-0.749060
O	-1.250276	0.055053	0.195676
O	2.429254	-3.788393	0.647629
N	2.152374	1.387502	-3.413806
C	-1.282963	2.366448	2.358483
C	-2.552050	2.346476	1.570934
C	-1.238016	2.364402	0.836630
C	-0.889409	1.137050	3.140295
C	-0.848789	3.657755	3.009736
C	-3.443341	3.526192	1.510351
C	-0.809691	1.165830	0.092620
C	-3.972190	4.002074	0.391153
C	0.817963	0.382924	-1.403975
C	1.743050	-0.366634	-0.475223
C	1.560747	0.963182	-2.525493
C	1.637064	-1.742962	-0.361362
C	2.689404	0.324796	0.270206
C	2.492423	-2.447129	0.475618
C	3.526730	-0.365907	1.128982
C	3.427994	-1.739815	1.220678
C	2.183279	-4.584677	-0.439719
C	1.287560	-5.629424	-0.277052
C	2.834457	-4.389425	-1.650790
C	1.041456	-6.485935	-1.339728
C	2.570538	-5.246904	-2.706948
C	1.674727	-6.295936	-2.558387
H	-3.064300	1.387595	1.545049
H	-0.937641	3.303769	0.386975
H	-1.297126	1.200065	4.150545
H	-1.252653	0.214264	2.694858
H	0.195935	1.062250	3.227006
H	-1.308362	3.766584	3.994060
H	0.232880	3.668633	3.149988
H	-1.114235	4.535446	2.419988
H	-3.704549	4.023709	2.437033
H	0.069862	-0.303057	-1.815043
H	0.882020	-2.279044	-0.923095
H	2.781737	1.399371	0.183847
H	4.271905	0.151712	1.717794
H	0.793730	-5.767652	0.675558
H	3.543398	-3.580191	-1.771606
H	0.343058	-7.302369	-1.212640
H	3.076815	-5.094786	-3.650797
H	1.475159	-6.962637	-3.386098

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	1.715461
Cl2	C15	1.717090
F3	C23	1.330551
O4	C14	1.347659
O4	C16	1.418337
O5	C14	1.199400
O6	C24	1.369999
O6	C21	1.353723
N7	C18	1.148551
C8	C10	1.522518
C8	C12	1.510004
C8	C9	1.493725
C8	C11	1.509150
C9	C10	1.505393
C9	H30	1.087439
C9	C13	1.479797
C10	H31	1.083894
C10	C14	1.474309
C11	H33	1.087150
C11	H34	1.091369
C11	H32	1.091242
C12	H37	1.090232
C12	H36	1.090778
C12	H35	1.091762
C13	C15	1.326178
C13	H38	1.083740
C16	C18	1.465002
C16	C17	1.510034
C16	H39	1.095081
C17	C19	1.385091
C17	C20	1.389002
C19	H40	1.083060
C19	C21	1.388534
C20	H41	1.081986
C20	C22	1.384082
C21	C23	1.389497
C22	C23	1.380500
C22	H42	1.081626
C24	C26	1.388830
C24	C25	1.385738
C25	H43	1.081869
C25	C27	1.386888
C26	C28	1.385783
C26	H44	1.082614
C27	C29	1.386456
C27	H45	1.081885
C28	H46	1.081807
C28	C29	1.387449
C29	H47	1.081399

Total SCF energy

	Value	Units
Total Energy	-2149.91152591	Eh
Nuclear Repulsion	2913.32433237	Eh
Electronic Energy	-5063.23585828	Eh
One Electron Energy	-8739.88688342	Eh
Two Electron Energy	3676.65102514	Eh
Potential Energy	-4293.45221074	Eh
Kinetic Energy	2143.54068483	Eh
Virial Ratio	2.00297211
Dispersion correction	-0.024855603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.35052	-12.75932	-0.40880
y	-16.63287	16.46598	-0.16689
z	11.93411	-10.71684	1.21726
μ [Debye]			3.29130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91152591	Eh
Final Single Point Energy	-2149.93638151
Nuclear Repulsion	2913.32433237	Eh
Dispersion correction	-0.024855603	Eh

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