Cyfluthrin_beta_CONF181_gas

Title:	Cyfluthrin_beta_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455373
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_CONF181_gas
Cl	-4.615957	2.959020	-1.639709
Cl	-5.258056	4.732468	0.541726
F	3.620930	-3.934086	0.872203
O	1.279412	1.809711	0.628554
O	0.083618	0.987612	-1.074580
O	2.755832	-3.159484	-1.593219
N	4.311712	3.091911	0.853033
C	-2.058377	0.691367	1.211866
C	-2.407748	1.830617	0.299394
C	-1.021914	1.756521	0.904252
C	-1.943692	-0.688767	0.610249
C	-2.590321	0.672792	2.625192
C	-3.306487	2.916564	0.712967
C	0.127967	1.468164	0.024676
C	-4.261279	3.456625	-0.034884
C	2.481555	1.465186	-0.056606
C	2.840415	0.020778	0.185910
C	3.501316	2.379198	0.460625
C	2.641654	-0.915354	-0.821397
C	3.293177	-0.391792	1.432453
C	2.908097	-2.254143	-0.593987
C	3.559410	-1.729808	1.670807
C	3.367402	-2.646771	0.658128
C	1.780439	-4.112977	-1.466277
C	1.960431	-5.283421	-2.189037
C	0.643466	-3.926504	-0.693490
C	0.995402	-6.274221	-2.131024
C	-0.311850	-4.931852	-0.641895
C	-0.143189	-6.107269	-1.354901
H	-2.449352	1.569106	-0.751770
H	-0.801884	2.434958	1.720934
H	-2.912184	-1.188408	0.662380
H	-1.632895	-0.679287	-0.431310
H	-1.229617	-1.294840	1.172341
H	-2.573837	1.650428	3.105118
H	-3.620430	0.313686	2.640203
H	-1.994165	0.000634	3.243729
H	-3.188711	3.326259	1.708604
H	2.379637	1.650409	-1.130311
H	2.269620	-0.616017	-1.792499
H	3.454364	0.328507	2.224349
H	3.923921	-2.064292	2.632555
H	2.853332	-5.410082	-2.786710
H	0.488788	-3.007863	-0.141759
H	1.139496	-7.187577	-2.692759
H	-1.197684	-4.786423	-0.037712
H	-0.891469	-6.886576	-1.308265

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	1.717228
Cl2	C15	1.718668
F3	C23	1.329393
O4	C14	1.344302
O4	C16	1.425935
O5	C14	1.200525
O6	C24	1.369910
O6	C21	1.356942
N7	C18	1.148340
C8	C10	1.517707
C8	C9	1.500852
C8	C11	1.509922
C8	C12	1.510232
C9	H30	1.084004
C9	C10	1.513895
C9	C13	1.469032
C10	C14	1.476154
C10	H31	1.084278
C11	H34	1.092326
C11	H32	1.091025
C11	H33	1.086982
C12	H37	1.090773
C12	H36	1.091012
C12	H35	1.089207
C13	H38	1.083058
C13	C15	1.327620
C16	C18	1.463851
C16	C17	1.507949
C16	H39	1.094320
C17	C19	1.389430
C17	C20	1.388912
C19	H40	1.082151
C19	C21	1.383858
C20	H41	1.082548
C20	C22	1.384911
C21	C23	1.390291
C22	H42	1.081530
C22	C23	1.379568
C24	C26	1.387328
C24	C25	1.387342
C25	H43	1.081910
C25	C27	1.384316
C26	H44	1.082697
C26	C28	1.387810
C27	H45	1.081910
C27	C29	1.388031
C28	C29	1.385074
C28	H46	1.082076
C29	H47	1.081396

Total SCF energy

	Value	Units
Total Energy	-2149.91384537	Eh
Nuclear Repulsion	2915.75314815	Eh
Electronic Energy	-5065.66699352	Eh
One Electron Energy	-8744.33559019	Eh
Two Electron Energy	3678.66859667	Eh
Potential Energy	-4293.44440023	Eh
Kinetic Energy	2143.53055486	Eh
Virial Ratio	2.00297793
Dispersion correction	-0.024796652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.86691	-5.79066	-0.92376
y	-25.38166	24.31477	-1.06689
z	8.95262	-8.19791	0.75471
μ [Debye]			4.06780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91384537	Eh
Final Single Point Energy	-2149.93864202
Nuclear Repulsion	2915.75314815	Eh
Dispersion correction	-0.024796652	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License