Cyfluthrin_beta_CONF19_gas

Title:	Cyfluthrin_beta_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455376
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_CONF19_gas
Cl	-3.524529	0.148938	1.802268
Cl	-4.881683	-0.993407	-0.474535
F	4.534594	-2.998047	-0.836091
O	0.999017	2.118078	0.065146
O	1.341618	2.432260	-2.121749
O	2.154800	-2.867010	0.303580
N	2.783040	2.595960	2.801246
C	-1.844772	3.151540	-0.571241
C	-1.810254	1.674659	-0.298514
C	-0.888460	2.261842	-1.342406
C	-1.349121	4.090629	0.501797
C	-2.996919	3.721626	-1.364265
C	-2.892163	0.774565	-0.730193
C	0.584193	2.284885	-1.205776
C	-3.665697	0.081591	0.095207
C	2.399935	2.052272	0.273405
C	2.965623	0.692879	-0.061267
C	2.597817	2.358348	1.692980
C	2.252379	-0.449926	0.282728
C	4.201725	0.589270	-0.673074
C	2.772936	-1.703185	0.006161
C	4.742711	-0.663403	-0.927980
C	4.030189	-1.791101	-0.590069
C	0.791638	-2.859924	0.468163
C	-0.043448	-2.594077	-0.608159
C	0.274192	-3.158375	1.716765
C	-1.416325	-2.633811	-0.423942
C	-1.102620	-3.199551	1.886456
C	-1.949488	-2.935737	0.821565
H	-1.342093	1.400509	0.639785
H	-1.168747	2.101163	-2.377875
H	-0.909875	4.986782	0.060099
H	-2.188806	4.408500	1.121329
H	-0.611701	3.641728	1.161952
H	-3.313484	3.076245	-2.182967
H	-3.861327	3.878275	-0.717317
H	-2.722821	4.685537	-1.794819
H	-3.076424	0.654814	-1.790993
H	2.916922	2.818409	-0.314115
H	1.286762	-0.368777	0.765611
H	4.750264	1.477244	-0.958213
H	5.707991	-0.767410	-1.404416
H	0.377464	-2.367418	-1.579601
H	0.944722	-3.362559	2.540989
H	-2.075452	-2.433901	-1.258103
H	-1.512373	-3.435540	2.859287
H	-3.021493	-2.966942	0.958121

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	1.714212
Cl2	C15	1.720130
F3	C23	1.331041
O4	C16	1.417841
O4	C14	1.347274
O5	C14	1.197672
O6	C21	1.350940
O6	C24	1.373080
N7	C18	1.148486
C8	C9	1.502248
C8	C11	1.509625
C8	C10	1.516836
C8	C12	1.510407
C9	H30	1.083853
C9	C10	1.511357
C9	C13	1.472088
C10	H31	1.084700
C10	C14	1.479157
C11	H34	1.086787
C11	H32	1.091386
C11	H33	1.090840
C12	H36	1.091000
C12	H37	1.090702
C12	H35	1.089497
C13	C15	1.326595
C13	H38	1.083323
C16	C17	1.509953
C16	C18	1.465617
C16	H39	1.095181
C17	C19	1.390343
C17	C20	1.383109
C19	H40	1.082671
C19	C21	1.384965
C20	H41	1.081988
C20	C22	1.388104
C21	C23	1.394240
C22	C23	1.376072
C22	H42	1.081469
C24	C26	1.384135
C24	C25	1.387989
C25	H43	1.082701
C25	C27	1.385751
C26	H44	1.081964
C26	C28	1.387841
C27	H45	1.081775
C27	C29	1.388060
C28	C29	1.385921
C28	H46	1.081660
C29	H47	1.081118

Total SCF energy

	Value	Units
Total Energy	-2149.91020732	Eh
Nuclear Repulsion	3103.30816408	Eh
Electronic Energy	-5253.21837140	Eh
One Electron Energy	-9119.53952794	Eh
Two Electron Energy	3866.32115654	Eh
Potential Energy	-4293.45033049	Eh
Kinetic Energy	2143.54012317	Eh
Virial Ratio	2.00297176
Dispersion correction	-0.029292901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46897	0.44988	-1.01909
y	19.84182	-19.30605	0.53576
z	-5.80577	4.91985	-0.88592
μ [Debye]			3.69256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91020732	Eh
Final Single Point Energy	-2149.93950022
Nuclear Repulsion	3103.30816408	Eh
Dispersion correction	-0.029292901	Eh

Report data

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