Cypermethrin_zeta_CONF163_gas

Title:	Cypermethrin_zeta_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421260
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF163_gas
Cl	-0.719736	1.798912	-3.580844
Cl	-3.513327	2.487823	-3.772287
O	1.223332	1.477830	0.511399
O	-0.152311	0.486703	1.968298
O	0.979973	-4.298992	0.729931
N	4.452959	1.415387	-0.154848
C	-0.805082	3.799261	0.550836
C	-0.905293	2.955685	-0.682334
C	-0.978239	2.300539	0.689350
C	0.513649	4.473051	0.847161
C	-1.989176	4.628228	0.992258
C	-2.084112	2.936602	-1.557604
C	0.044323	1.334273	1.143057
C	-2.096337	2.472233	-2.801349
C	2.189514	0.456695	0.729986
C	1.807837	-0.811043	0.005376
C	3.452023	1.005345	0.230712
C	1.605953	-1.972011	0.732052
C	1.604843	-0.789340	-1.369161
C	1.181059	-3.123474	0.080196
C	1.198681	-1.947257	-2.009919
C	0.977867	-3.112404	-1.292261
C	0.456670	-4.320023	1.992517
C	0.930225	-5.303964	2.848452
C	-0.540364	-3.444920	2.405928
C	0.399156	-5.414752	4.123802
C	-1.053090	-3.561319	3.688719
C	-0.589925	-4.542191	4.552720
H	0.035930	2.804720	-1.196441
H	-1.963490	1.994398	1.021883
H	1.372152	3.935896	0.453302
H	0.653894	4.593123	1.922650
H	0.519805	5.468906	0.401539
H	-1.896830	4.882132	2.048877
H	-2.943199	4.115978	0.870532
H	-2.035922	5.561396	0.428689
H	-3.022454	3.318848	-1.175780
H	2.307467	0.256799	1.799828
H	1.753519	-1.971720	1.804542
H	1.756747	0.120560	-1.935528
H	1.036046	-1.941477	-3.079127
H	0.645799	-4.014804	-1.788237
H	1.705315	-5.978331	2.508869
H	-0.913745	-2.673108	1.745529
H	0.769144	-6.185198	4.787251
H	-1.825297	-2.875060	4.009483
H	-0.998219	-4.626722	5.550522

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	C14	1.719303
Cl2	C14	1.717796
O3	C15	1.422675
O3	C13	1.345237
O4	C13	1.199192
O5	C23	1.366899
O5	C20	1.358099
N6	C17	1.148331
C7	C9	1.515037
C7	C8	1.497455
C7	C11	1.511330
C7	C10	1.510249
C8	C9	1.521859
C8	C12	1.468358
C8	H29	1.083050
C9	H30	1.083983
C9	C13	1.478226
C10	H31	1.086595
C10	H32	1.091221
C10	H33	1.091029
C11	H34	1.090614
C11	H36	1.091145
C11	H35	1.089668
C12	C14	1.327663
C12	H37	1.082768
C15	C16	1.509270
C15	H38	1.094730
C15	C17	1.464316
C16	C19	1.389615
C16	C18	1.384436
C18	H39	1.082594
C18	C20	1.389719
C19	H40	1.082481
C19	C21	1.384309
C20	C22	1.387461
C21	H41	1.081522
C21	C22	1.386131
C22	H42	1.081937
C23	C24	1.387451
C23	C25	1.389529
C24	H43	1.082059
C24	C26	1.385939
C25	C27	1.386358
C25	H44	1.082236
C26	C28	1.386944
C26	H45	1.081962
C27	H46	1.081732
C27	C28	1.386769
C28	H47	1.081415

Total SCF energy

	Value	Units
Total Energy	-2050.65768428	Eh
Nuclear Repulsion	2801.13045507	Eh
Electronic Energy	-4851.78813935	Eh
One Electron Energy	-8377.44937117	Eh
Two Electron Energy	3525.66123182	Eh
Potential Energy	-4095.19624947	Eh
Kinetic Energy	2044.53856519	Eh
Virial Ratio	2.00299291
Dispersion correction	-0.025442433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66440	-3.93023	-1.26584
y	0.68148	-0.24621	0.43527
z	28.85378	-28.18458	0.66920
μ [Debye]			3.80390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65768428	Eh
Final Single Point Energy	-2050.68312671
Nuclear Repulsion	2801.13045507	Eh
Dispersion correction	-0.025442433	Eh

Report data

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