Cypermethrin_CONF28_gas

Title:	Cypermethrin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456674
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF28_gas
Cl	-2.659571	0.515696	-0.852490
Cl	-4.536048	-1.170970	-2.254096
O	1.648230	-1.430445	-0.270503
O	2.297564	-3.282430	-1.341258
O	0.764952	3.436185	-0.099962
N	4.236375	-2.151145	1.733841
C	-0.699020	-3.300420	0.589534
C	-1.108739	-2.155313	-0.290464
C	0.017418	-3.071225	-0.727187
C	-0.020686	-2.974482	1.899004
C	-1.559919	-4.538619	0.670262
C	-2.359966	-2.153261	-1.058774
C	1.428143	-2.642106	-0.824922
C	-3.078457	-1.074360	-1.346010
C	2.978368	-0.965973	-0.233129
C	2.984797	0.537187	-0.043037
C	3.686289	-1.634726	0.867977
C	1.819353	1.280646	-0.135662
C	4.202640	1.171411	0.179174
C	1.879173	2.662145	0.017841
C	4.247976	2.547489	0.311758
C	3.086509	3.301524	0.241164
C	-0.364640	3.135486	0.603693
C	-1.565734	3.581225	0.066684
C	-0.344107	2.469636	1.823054
C	-2.746810	3.363478	0.757226
C	-1.537447	2.247965	2.495145
C	-2.741366	2.690894	1.971007
H	-0.802306	-1.182728	0.073506
H	-0.219994	-3.796811	-1.497084
H	0.694912	-3.752002	2.170995
H	-0.766694	-2.919506	2.693085
H	0.507076	-2.024232	1.885642
H	-2.397109	-4.377528	1.351175
H	-0.977778	-5.378818	1.050389
H	-1.969169	-4.841534	-0.292716
H	-2.733594	-3.097213	-1.435460
H	3.498669	-1.220471	-1.163247
H	0.865547	0.808808	-0.329069
H	5.115750	0.593943	0.256088
H	5.195737	3.038743	0.485088
H	3.111002	4.376922	0.354885
H	-1.564838	4.100292	-0.882738
H	0.588704	2.132880	2.255893
H	-3.679490	3.712585	0.334412
H	-1.517883	1.729211	3.444500
H	-3.666874	2.512634	2.500823

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	1.716772
Cl2	C14	1.720036
O3	C15	1.409396
O3	C13	1.350534
O4	C13	1.196875
O5	C20	1.361802
O5	C23	1.364378
N6	C17	1.148479
C7	C11	1.510232
C7	C8	1.501178
C7	C10	1.510326
C7	C9	1.516433
C8	H29	1.082727
C8	C12	1.468289
C8	C9	1.515867
C9	H30	1.084242
C9	C13	1.477782
C10	H31	1.091145
C10	H33	1.087054
C10	H32	1.090924
C11	H35	1.090559
C11	H34	1.091091
C11	H36	1.089298
C12	C14	1.327690
C12	H37	1.082837
C15	C16	1.515146
C15	C17	1.469972
C15	H38	1.095720
C16	C18	1.385486
C16	C19	1.390956
C18	C20	1.391288
C18	H39	1.081565
C19	C21	1.383194
C19	H40	1.083123
C20	C22	1.384319
C21	C22	1.386563
C21	H41	1.081492
C22	H42	1.081671
C23	C24	1.389132
C23	C25	1.389467
C24	C26	1.385353
C24	H43	1.082051
C25	C27	1.387409
C25	H44	1.082077
C26	C28	1.387683
C26	H45	1.081915
C27	H46	1.082018
C27	C28	1.385759
C28	H47	1.081225

Total SCF energy

	Value	Units
Total Energy	-2050.65754667	Eh
Nuclear Repulsion	2903.02837769	Eh
Electronic Energy	-4953.68592436	Eh
One Electron Energy	-8581.07337265	Eh
Two Electron Energy	3627.38744829	Eh
Potential Energy	-4095.19241671	Eh
Kinetic Energy	2044.53487004	Eh
Virial Ratio	2.00299466
Dispersion correction	-0.027497410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90134	-10.76241	-0.86106
y	-7.06128	7.49836	0.43708
z	16.80135	-16.74644	0.05491
μ [Debye]			2.45844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65754667	Eh
Final Single Point Energy	-2050.68504408
Nuclear Repulsion	2903.02837769	Eh
Dispersion correction	-0.027497410	Eh

Report data

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