Cyfluthrin_beta_CONF67_gas

Title:	Cyfluthrin_beta_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455449
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_CONF67_gas
Cl	-3.008263	5.347788	-1.374109
Cl	-4.864880	5.601534	0.818611
F	2.796641	-2.905733	-2.726833
O	0.693821	0.979092	1.697170
O	0.739966	2.176735	-0.191522
O	0.814370	-3.371135	-0.904384
N	2.918316	-0.341170	3.762954
C	-2.296577	1.165582	-0.071542
C	-2.163111	2.660882	0.014705
C	-1.341488	1.787508	0.930169
C	-1.762124	0.479714	-1.305495
C	-3.513457	0.482801	0.505050
C	-3.215910	3.512070	0.584126
C	0.117804	1.705662	0.717687
C	-3.634091	4.662918	0.071127
C	2.068285	0.678207	1.512297
C	2.286038	-0.297585	0.380182
C	2.524760	0.112689	2.784099
C	1.494963	-1.437259	0.290302
C	3.254417	-0.052622	-0.578380
C	1.656278	-2.316212	-0.764892
C	3.443659	-0.941244	-1.625884
C	2.641847	-2.058307	-1.714257
C	1.280890	-4.642983	-0.705402
C	2.442594	-4.924901	-0.002373
C	0.494121	-5.667680	-1.213636
C	2.813191	-6.249819	0.184835
C	0.875606	-6.982926	-1.013745
C	2.037685	-7.282480	-0.315697
H	-1.598380	3.107012	-0.795759
H	-1.650022	1.711027	1.967380
H	-2.548599	0.416548	-2.058905
H	-0.920273	1.002269	-1.754036
H	-1.441139	-0.538647	-1.076773
H	-4.346164	0.528773	-0.198361
H	-3.299407	-0.569031	0.699232
H	-3.849005	0.922349	1.443543
H	-3.694190	3.192192	1.501656
H	2.644851	1.590373	1.323881
H	0.729901	-1.648263	1.027760
H	3.857498	0.844170	-0.526938
H	4.190890	-0.757659	-2.385871
H	3.053520	-4.132622	0.410675
H	-0.408585	-5.427507	-1.759654
H	3.718619	-6.469563	0.734756
H	0.260499	-7.779462	-1.410975
H	2.333341	-8.311351	-0.162901

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	1.717386
Cl2	C15	1.718887
F3	C23	1.329437
O4	C14	1.348735
O4	C16	1.419106
O5	C14	1.198189
O6	C24	1.369245
O6	C21	1.356882
N7	C18	1.148491
C8	C9	1.503720
C8	C10	1.517370
C8	C12	1.509783
C8	C11	1.509535
C9	C13	1.468723
C9	H30	1.083884
C9	C10	1.508616
C10	H31	1.084827
C10	C14	1.476950
C11	H33	1.087642
C11	H34	1.091973
C11	H32	1.090944
C12	H36	1.090814
C12	H37	1.089295
C12	H35	1.091009
C13	H38	1.083021
C13	C15	1.327590
C16	C18	1.464807
C16	C17	1.510388
C16	H39	1.095434
C17	C19	1.390228
C17	C20	1.384415
C19	H40	1.083368
C19	C21	1.382756
C20	C22	1.386624
C20	H41	1.081938
C21	C23	1.392536
C22	C23	1.377876
C22	H42	1.081498
C24	C25	1.386825
C24	C26	1.388276
C25	C27	1.388451
C25	H43	1.082379
C26	H44	1.081987
C26	C28	1.383965
C27	C29	1.385038
C27	H45	1.081897
C28	C29	1.388320
C28	H46	1.081951
C29	H47	1.081358

Total SCF energy

	Value	Units
Total Energy	-2149.91265672	Eh
Nuclear Repulsion	2896.68088450	Eh
Electronic Energy	-5046.59354122	Eh
One Electron Energy	-8706.40706208	Eh
Two Electron Energy	3659.81352086	Eh
Potential Energy	-4293.44060785	Eh
Kinetic Energy	2143.52795112	Eh
Virial Ratio	2.00297860
Dispersion correction	-0.024741944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67034	-6.00301	-0.33266
y	-32.78622	32.34887	-0.43735
z	1.33472	-1.92323	-0.58851
μ [Debye]			2.04657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91265672	Eh
Final Single Point Energy	-2149.93739867
Nuclear Repulsion	2896.6808845	Eh
Dispersion correction	-0.024741944	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License