Cyfluthrin_beta_CONF119_gas

Title:	Cyfluthrin_beta_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455338
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_CONF119_gas
Cl	-5.582956	2.640679	1.105235
Cl	-5.297534	5.458716	0.558270
F	4.385284	-2.693765	1.894647
O	0.510423	1.473933	-0.812824
O	-1.119139	0.174819	0.001934
O	2.673449	-3.964523	0.308126
N	2.521448	1.258334	-3.432624
C	-1.285827	2.551566	2.079120
C	-2.437403	2.609508	1.117706
C	-1.024798	2.499662	0.585527
C	-1.129308	1.310981	2.924016
C	-0.840892	3.808679	2.787965
C	-3.189046	3.849491	0.877227
C	-0.596280	1.250368	-0.075827
C	-4.511728	3.958601	0.851271
C	1.080723	0.344449	-1.452783
C	1.950469	-0.465114	-0.519656
C	1.879944	0.876364	-2.559948
C	1.872906	-1.848770	-0.543435
C	2.846619	0.168615	0.330759
C	2.708069	-2.613417	0.260160
C	3.661513	-0.586066	1.157991
C	3.593727	-1.963858	1.112092
C	2.490133	-4.685634	-0.840780
C	3.099903	-4.340455	-2.039935
C	1.703053	-5.823108	-0.749007
C	2.900891	-5.140484	-3.154631
C	1.523382	-6.619611	-1.869168
C	2.113582	-6.279845	-3.077154
H	-3.014522	1.694189	1.049627
H	-0.588386	3.398142	0.163192
H	-1.659324	1.444329	3.868215
H	-1.522454	0.416705	2.447509
H	-0.078058	1.132203	3.157559
H	0.181853	3.696439	3.150479
H	-0.863663	4.692658	2.151844
H	-1.479785	4.006191	3.649906
H	-2.629489	4.759964	0.701283
H	0.300304	-0.296011	-1.877238
H	1.160324	-2.343874	-1.191994
H	2.919255	1.247715	0.350646
H	4.366475	-0.111908	1.827450
H	3.729132	-3.462349	-2.108877
H	1.243372	-6.079316	0.196192
H	3.374597	-4.870811	-4.089117
H	0.910840	-7.508253	-1.795200
H	1.965423	-6.900168	-3.950477

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	1.717249
Cl2	C15	1.718629
F3	C23	1.331059
O4	C16	1.417929
O4	C14	1.348309
O5	C14	1.198430
O6	C24	1.368792
O6	C21	1.352400
N7	C18	1.148474
C8	C9	1.501267
C8	C12	1.510219
C8	C10	1.517119
C8	C11	1.509105
C9	C13	1.469815
C9	C10	1.513517
C9	H30	1.084209
C10	C14	1.477076
C10	H31	1.084476
C11	H33	1.086900
C11	H34	1.091618
C11	H32	1.090968
C12	H36	1.089306
C12	H35	1.090881
C12	H37	1.090934
C13	H38	1.083061
C13	C15	1.327428
C16	C18	1.465436
C16	C17	1.510820
C16	H39	1.095173
C17	C19	1.386032
C17	C20	1.388489
C19	C21	1.388505
C19	H40	1.083296
C20	H41	1.081725
C20	C22	1.384886
C21	C23	1.390002
C22	C23	1.380222
C22	H42	1.081653
C24	C25	1.388863
C24	C26	1.386277
C25	C27	1.386434
C25	H43	1.082475
C26	H44	1.081827
C26	C28	1.386167
C27	H45	1.081843
C27	C29	1.387084
C28	C29	1.386725
C28	H46	1.081833
C29	H47	1.081409

Total SCF energy

	Value	Units
Total Energy	-2149.91320788	Eh
Nuclear Repulsion	2844.47469356	Eh
Electronic Energy	-4994.38790144	Eh
One Electron Energy	-8601.94835760	Eh
Two Electron Energy	3607.56045616	Eh
Potential Energy	-4293.43092740	Eh
Kinetic Energy	2143.51771952	Eh
Virial Ratio	2.00298364
Dispersion correction	-0.023385697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.52756	-18.58260	-0.05504
y	-13.34348	13.33509	-0.00839
z	2.81155	-1.97496	0.83660
μ [Debye]			2.13116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91320788	Eh
Final Single Point Energy	-2149.93659358
Nuclear Repulsion	2844.47469356	Eh
Dispersion correction	-0.023385697	Eh

Report data

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