Cypermethrin_CONF70_gas

Title:	Cypermethrin_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456734
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_CONF70_gas
Cl	-2.051174	-5.500083	-1.339086
Cl	-3.230811	-6.268476	1.178263
O	1.702495	-0.965509	1.320174
O	1.340860	-1.788346	-0.729543
O	0.050724	3.499245	-0.010176
N	4.271500	0.346512	2.941678
C	-1.626453	-1.384366	0.346122
C	-1.289111	-2.836776	0.151175
C	-0.358831	-1.958937	0.951843
C	-1.551792	-0.477566	-0.859123
C	-2.706473	-0.978807	1.320311
C	-2.020427	-3.911165	0.834625
C	0.958773	-1.599731	0.390107
C	-2.381625	-5.066371	0.289588
C	2.874058	-0.328522	0.839671
C	2.542392	0.891328	0.008325
C	3.642485	0.045062	2.029444
C	1.486364	1.706373	0.385083
C	3.288377	1.187666	-1.121361
C	1.154095	2.805254	-0.393861
C	2.965090	2.304532	-1.875571
C	1.896637	3.115071	-1.527793
C	-0.086119	4.816644	-0.355543
C	-1.236828	5.196341	-1.027264
C	0.868554	5.757616	0.006519
C	-1.437478	6.534741	-1.331608
C	0.660583	7.090126	-0.312064
C	-0.490506	7.484064	-0.979833
H	-0.925212	-3.082748	-0.839781
H	-0.373339	-2.066250	2.031050
H	-0.813998	-0.798586	-1.590411
H	-1.306995	0.544390	-0.562675
H	-2.522172	-0.454491	-1.357392
H	-3.690169	-1.057958	0.855164
H	-2.566411	0.059023	1.625724
H	-2.720034	-1.582749	2.226717
H	-2.287669	-3.767250	1.874181
H	3.481575	-1.020969	0.247038
H	0.900496	1.494652	1.270751
H	4.104981	0.544717	-1.422731
H	3.537992	2.536907	-2.763022
H	1.640270	3.967761	-2.142279
H	-1.969731	4.448164	-1.298990
H	1.760742	5.452822	0.538389
H	-2.338245	6.833010	-1.851054
H	1.401020	7.825845	-0.027905
H	-0.649374	8.526484	-1.219670

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	1.717522
Cl2	C14	1.719278
O3	C13	1.349216
O3	C15	1.417461
O4	C13	1.197991
O5	C23	1.368775
O5	C20	1.358773
N6	C17	1.148348
C7	C9	1.517859
C7	C11	1.509955
C7	C8	1.503762
C7	C10	1.510125
C8	C9	1.509003
C8	C12	1.468414
C8	H29	1.083937
C9	C13	1.476705
C9	H30	1.084626
C10	H32	1.091880
C10	H31	1.087279
C10	H33	1.091074
C11	H35	1.090865
C11	H36	1.089267
C11	H34	1.091002
C12	H37	1.082962
C12	C14	1.327415
C15	C17	1.464788
C15	C16	1.513001
C15	H38	1.095342
C16	C18	1.386160
C16	C19	1.385821
C18	C20	1.387334
C18	H39	1.082809
C19	H40	1.082150
C19	C21	1.385907
C20	C22	1.390380
C21	C22	1.385466
C21	H41	1.081566
C22	H42	1.081849
C23	C25	1.388495
C23	C24	1.385464
C24	H43	1.082012
C24	C26	1.387155
C25	H44	1.082490
C25	C27	1.385760
C26	H45	1.081744
C26	C28	1.386260
C27	H46	1.081793
C27	C28	1.387843
C28	H47	1.081388

Total SCF energy

	Value	Units
Total Energy	-2050.66015276	Eh
Nuclear Repulsion	2716.15470483	Eh
Electronic Energy	-4766.81485760	Eh
One Electron Energy	-8207.44814108	Eh
Two Electron Energy	3440.63328348	Eh
Potential Energy	-4095.19854916	Eh
Kinetic Energy	2044.53839639	Eh
Virial Ratio	2.00299420
Dispersion correction	-0.024631003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05786	-2.95347	-0.89560
y	42.70286	-41.42026	1.28260
z	-4.38817	3.47345	-0.91472
μ [Debye]			4.60611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66015276	Eh
Final Single Point Energy	-2050.68478377
Nuclear Repulsion	2716.15470483	Eh
Dispersion correction	-0.024631003	Eh

Report data

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