Cypermethrin_CONF385_gas

Title:	Cypermethrin_CONF385_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456701
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_CONF385_gas
Cl	-0.291022	-4.146632	-1.710702
Cl	-1.891866	-6.394938	-0.863927
O	1.198238	-0.793763	0.333824
O	-0.606974	-0.026120	-0.742723
O	0.204380	4.851107	0.318048
N	4.451058	-0.506358	-0.137540
C	-2.092812	-1.739879	1.440591
C	-2.086570	-2.446967	0.127368
C	-0.784108	-1.935084	0.691281
C	-2.731808	-0.375831	1.531873
C	-2.235633	-2.554236	2.704004
C	-2.314430	-3.905113	0.024043
C	-0.104903	-0.817885	0.007784
C	-1.594144	-4.708425	-0.747096
C	1.962930	0.286968	-0.190473
C	1.757896	1.543930	0.619382
C	3.354479	-0.166046	-0.151557
C	1.083695	2.611910	0.044217
C	2.196398	1.605491	1.934438
C	0.843459	3.754441	0.797371
C	1.953714	2.752551	2.673456
C	1.278262	3.823762	2.115899
C	-0.401648	4.803282	-0.910404
C	0.139969	5.550762	-1.943105
C	-1.554641	4.055203	-1.101932
C	-0.486230	5.555766	-3.181157
C	-2.166194	4.060561	-2.345641
C	-1.635703	4.808440	-3.387511
H	-2.462786	-1.866839	-0.711754
H	-0.115604	-2.671706	1.121252
H	-3.783229	-0.482682	1.802888
H	-2.683954	0.177807	0.597742
H	-2.251406	0.225925	2.304852
H	-3.289073	-2.730497	2.930823
H	-1.800990	-2.022724	3.551589
H	-1.743564	-3.524973	2.636693
H	-3.128951	-4.346395	0.586278
H	1.700968	0.470530	-1.237297
H	0.739583	2.538779	-0.978789
H	2.728706	0.773850	2.378072
H	2.295817	2.815611	3.697666
H	1.088012	4.720000	2.691487
H	1.039086	6.127890	-1.771898
H	-1.965965	3.472183	-0.287950
H	-0.068035	6.143144	-3.987703
H	-3.063171	3.475860	-2.499556
H	-2.119305	4.810365	-4.354909

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	1.715306
Cl2	C14	1.716570
O3	C13	1.343525
O3	C15	1.423945
O4	C13	1.200928
O5	C20	1.356779
O5	C23	1.370639
N6	C17	1.148257
C7	C10	1.509064
C7	C11	1.509897
C7	C9	1.520617
C7	C8	1.491498
C8	H29	1.087296
C8	C12	1.479455
C8	C9	1.508784
C9	C13	1.475338
C9	H30	1.083690
C10	H32	1.086925
C10	H31	1.091033
C10	H33	1.091051
C11	H35	1.090789
C11	H34	1.091902
C11	H36	1.090410
C12	H37	1.083643
C12	C14	1.326189
C15	C17	1.463948
C15	H38	1.094605
C15	C16	1.509257
C16	C19	1.387604
C16	C18	1.387784
C18	H39	1.081805
C18	C20	1.389364
C19	H40	1.082492
C19	C21	1.385926
C20	C22	1.390099
C21	C22	1.383690
C21	H41	1.081673
C22	H42	1.082007
C23	C24	1.385116
C23	C25	1.387695
C24	C26	1.387416
C24	H43	1.082035
C25	C27	1.385943
C25	H44	1.082435
C26	H45	1.081858
C26	C28	1.386494
C27	H46	1.081727
C27	C28	1.387889
C28	H47	1.081542

Total SCF energy

	Value	Units
Total Energy	-2050.65973541	Eh
Nuclear Repulsion	2781.46500018	Eh
Electronic Energy	-4832.12473560	Eh
One Electron Energy	-8338.39140858	Eh
Two Electron Energy	3506.26667299	Eh
Potential Energy	-4095.21191125	Eh
Kinetic Energy	2044.55217584	Eh
Virial Ratio	2.00298724
Dispersion correction	-0.024966936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50894	9.73958	-1.76936
y	30.42702	-29.90589	0.52113
z	14.21204	-13.62498	0.58707
μ [Debye]			4.92011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65973541	Eh
Final Single Point Energy	-2050.68470235
Nuclear Repulsion	2781.46500018	Eh
Dispersion correction	-0.024966936	Eh

Report data

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