Cyfluthrin_beta_CONF122_gas

Title:	Cyfluthrin_beta_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455341
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_CONF122_gas
Cl	-0.247404	0.046205	-2.332446
Cl	-2.850821	-0.747894	-3.305390
F	2.779286	-2.931963	-1.487218
O	0.828211	2.341063	0.946793
O	1.313447	3.302459	-1.013341
O	1.471492	-2.871032	0.835136
N	2.627249	1.903173	3.691830
C	-2.128245	2.896792	0.379029
C	-1.739368	1.552075	-0.135229
C	-0.942230	2.773318	-0.558303
C	-1.962169	3.200015	1.848581
C	-3.331129	3.580084	-0.229906
C	-2.520506	0.815204	-1.152696
C	0.498176	2.863111	-0.251706
C	-1.952651	0.129346	-2.137388
C	2.195535	1.978603	1.117251
C	2.440296	0.644967	0.458854
C	2.423787	1.935988	2.562121
C	1.859991	-0.498487	0.996603
C	3.145086	0.572702	-0.732533
C	1.976253	-1.714082	0.345562
C	3.273309	-0.643368	-1.387685
C	2.680919	-1.767461	-0.853997
C	0.218592	-2.866203	1.388054
C	0.038560	-3.558204	2.574670
C	-0.849874	-2.236360	0.763329
C	-1.227025	-3.622407	3.138617
C	-2.106945	-2.301726	1.342626
C	-2.302108	-2.992397	2.530312
H	-1.235817	0.912586	0.586018
H	-1.133250	3.125568	-1.565353
H	-2.885748	2.956089	2.375942
H	-1.159722	2.638431	2.318192
H	-1.766133	4.261769	2.004517
H	-3.259501	4.661145	-0.105095
H	-3.434305	3.378732	-1.296547
H	-4.248809	3.251908	0.261985
H	-3.602587	0.810431	-1.091200
H	2.857184	2.739762	0.693481
H	1.315546	-0.450791	1.932907
H	3.580978	1.462958	-1.164622
H	3.814464	-0.719019	-2.321025
H	0.883287	-4.043894	3.044926
H	-0.707092	-1.714243	-0.173649
H	-1.368050	-4.163592	4.064678
H	-2.939892	-1.817934	0.849164
H	-3.286068	-3.043488	2.976007

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	1.718379
Cl2	C15	1.714785
F3	C23	1.329176
O4	C16	1.424784
O4	C14	1.348279
O5	C14	1.199075
O6	C21	1.353883
O6	C24	1.369489
N7	C18	1.148354
C8	C9	1.491292
C8	C11	1.509672
C8	C10	1.516730
C8	C12	1.511496
C9	C10	1.518504
C9	C13	1.479322
C9	H30	1.087523
C10	H31	1.083844
C10	C14	1.475410
C11	H34	1.090902
C11	H33	1.086201
C11	H32	1.091150
C12	H37	1.091693
C12	H35	1.090597
C12	H36	1.090372
C13	C15	1.327584
C13	H38	1.083838
C16	C17	1.507309
C16	C18	1.463408
C16	H39	1.093949
C17	C20	1.386129
C17	C19	1.390473
C19	H40	1.084140
C19	C21	1.383851
C20	H41	1.081323
C20	C22	1.387260
C21	C23	1.392245
C22	H42	1.081525
C22	C23	1.378163
C24	C26	1.388742
C24	C25	1.385400
C25	H43	1.081942
C25	C27	1.387034
C26	H44	1.082091
C26	C28	1.385671
C27	H45	1.081831
C27	C29	1.386633
C28	H46	1.082294
C28	C29	1.387701
C29	H47	1.081403

Total SCF energy

	Value	Units
Total Energy	-2149.90753394	Eh
Nuclear Repulsion	3201.12978154	Eh
Electronic Energy	-5351.03731549	Eh
One Electron Energy	-9315.15862810	Eh
Two Electron Energy	3964.12131261	Eh
Potential Energy	-4293.44897672	Eh
Kinetic Energy	2143.54144278	Eh
Virial Ratio	2.00296989
Dispersion correction	-0.031504661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.23911	14.80355	-1.43556
y	16.65504	-16.29782	0.35722
z	21.73630	-22.01670	-0.28040
μ [Debye]			3.82713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90753394	Eh
Final Single Point Energy	-2149.9390386
Nuclear Repulsion	3201.12978154	Eh
Dispersion correction	-0.031504661	Eh

Report data

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