Cyfluthrin_CONF318_gas

Title:	Cyfluthrin_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454968
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_CONF318_gas
Cl	-3.189811	1.533317	-2.118740
Cl	-5.867719	2.074070	-1.183753
F	5.040058	-2.518029	2.233982
O	0.516916	0.989913	-0.180041
O	0.523425	3.142600	-0.806943
O	2.662677	-3.435750	1.562418
N	1.170811	-0.425767	-3.142952
C	-1.610115	3.344229	1.509280
C	-2.255844	3.398484	0.165743
C	-1.299565	2.272771	0.474596
C	-2.427940	2.872289	2.688017
C	-0.583956	4.389442	1.870082
C	-3.696645	3.119015	-0.020986
C	-0.011138	2.228921	-0.242662
C	-4.183774	2.343519	-0.980632
C	1.732780	0.749345	-0.873368
C	2.623348	-0.125555	-0.032113
C	1.408848	0.097944	-2.148507
C	2.183157	-1.386674	0.359549
C	3.873713	0.326410	0.350099
C	2.999998	-2.205624	1.119837
C	4.695718	-0.483396	1.123270
C	4.258199	-1.732113	1.497126
C	1.645041	-4.124672	0.952727
C	0.605223	-4.574858	1.748602
C	1.678291	-4.408852	-0.405777
C	-0.415226	-5.319969	1.175722
C	0.646379	-5.143708	-0.967495
C	-0.402480	-5.600223	-0.181811
H	-1.851381	4.147801	-0.510791
H	-1.734356	1.300898	0.676508
H	-1.780221	2.457098	3.461266
H	-2.979460	3.703804	3.131243
H	-3.150277	2.102904	2.414407
H	0.139968	3.992739	2.583889
H	-0.036814	4.763897	1.008466
H	-1.078501	5.239421	2.343256
H	-4.406150	3.601923	0.640926
H	2.240167	1.691289	-1.099878
H	1.201884	-1.734886	0.061563
H	4.219495	1.306821	0.049605
H	5.677531	-0.150013	1.430643
H	0.603308	-4.347977	2.806447
H	2.498221	-4.059812	-1.020518
H	-1.226614	-5.676449	1.796130
H	0.665992	-5.361107	-2.026893
H	-1.203295	-6.175172	-0.626361

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	1.714549
Cl2	C15	1.717420
F3	C23	1.331136
O4	C16	1.420176
O4	C14	1.348296
O5	C14	1.199575
O6	C24	1.371831
O6	C21	1.350138
N7	C18	1.148850
C8	C11	1.510293
C8	C12	1.508526
C8	C9	1.491644
C8	C10	1.521524
C9	H30	1.087550
C9	C13	1.479486
C9	C10	1.509003
C10	H31	1.083674
C10	C14	1.475271
C11	H32	1.090797
C11	H33	1.091806
C11	H34	1.090223
C12	H37	1.091299
C12	H35	1.091311
C12	H36	1.087181
C13	H38	1.083847
C13	C15	1.326503
C16	C17	1.505414
C16	C18	1.468072
C16	H39	1.093621
C17	C20	1.383391
C17	C19	1.391973
C19	H40	1.083025
C19	C21	1.384177
C20	H41	1.082159
C20	C22	1.388982
C21	C23	1.396291
C22	C23	1.374949
C22	H42	1.081471
C24	C25	1.384668
C24	C26	1.388307
C25	H43	1.081903
C25	C27	1.387335
C26	H44	1.082599
C26	C28	1.385779
C27	C29	1.386218
C27	H45	1.081820
C28	H46	1.081652
C28	C29	1.387736
C29	H47	1.081432

Total SCF energy

	Value	Units
Total Energy	-2149.91216334	Eh
Nuclear Repulsion	2925.39686847	Eh
Electronic Energy	-5075.30903181	Eh
One Electron Energy	-8764.29937613	Eh
Two Electron Energy	3688.99034432	Eh
Potential Energy	-4293.44285255	Eh
Kinetic Energy	2143.53068921	Eh
Virial Ratio	2.00297709
Dispersion correction	-0.023933732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92116	-6.23650	-0.31534
y	4.72776	-4.21005	0.51771
z	17.86086	-16.26968	1.59118
μ [Debye]			4.32802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91216334	Eh
Final Single Point Energy	-2149.93609707
Nuclear Repulsion	2925.39686847	Eh
Dispersion correction	-0.023933732	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License