Cypermethrin_zeta_CONF349_gas

Title:	Cypermethrin_zeta_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457987
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_zeta_CONF349_gas
Cl	-2.385812	1.007947	-0.994992
Cl	-4.845031	2.178845	-0.040477
O	1.416270	1.022753	0.115402
O	1.592230	2.786917	-1.242332
O	1.368550	-3.986961	1.394998
N	1.609527	-0.351300	-2.983063
C	-0.173644	4.232324	0.897886
C	-1.058004	3.686176	-0.171510
C	-0.057014	2.771170	0.497884
C	0.893007	5.232687	0.525376
C	-0.762211	4.467121	2.269337
C	-2.506698	3.475559	0.042201
C	1.057258	2.247167	-0.313710
C	-3.155396	2.365930	-0.286606
C	2.445473	0.366932	-0.608560
C	2.837626	-0.867212	0.162220
C	1.969372	-0.006000	-1.948141
C	1.881999	-1.846838	0.405117
C	4.136611	-1.018091	0.617511
C	2.241451	-2.992502	1.098157
C	4.481585	-2.163830	1.322926
C	3.545333	-3.151330	1.561004
C	0.247061	-4.171852	0.630585
C	-0.972906	-4.249976	1.282691
C	0.327661	-4.332507	-0.746487
C	-2.123551	-4.496445	0.548132
C	-0.831014	-4.564932	-1.469823
C	-2.058757	-4.648996	-0.828145
H	-0.785712	3.971899	-1.185036
H	-0.456419	2.064293	1.215493
H	1.275467	5.092764	-0.481907
H	1.735657	5.176126	1.216532
H	0.482849	6.241948	0.590137
H	-1.227473	5.453220	2.324499
H	0.017598	4.428346	3.031059
H	-1.518565	3.727477	2.532970
H	-3.087098	4.286012	0.467723
H	3.311010	1.024608	-0.734483
H	0.867680	-1.715108	0.048952
H	4.877781	-0.253006	0.425331
H	5.493869	-2.291194	1.681905
H	3.810754	-4.050029	2.101848
H	-1.014294	-4.124888	2.356622
H	1.283318	-4.274924	-1.251912
H	-3.075865	-4.560894	1.057428
H	-0.769771	-4.682989	-2.543312
H	-2.958811	-4.832665	-1.398814

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	1.714114
Cl2	C14	1.717686
O3	C13	1.346186
O3	C15	1.418972
O4	C13	1.199943
O5	C20	1.356105
O5	C23	1.369763
N6	C17	1.148819
C7	C9	1.519400
C7	C11	1.510768
C7	C8	1.491301
C7	C10	1.509051
C8	C9	1.512384
C8	C12	1.479441
C8	H29	1.087665
C9	H30	1.083588
C9	C13	1.474743
C10	H33	1.091344
C10	H32	1.091309
C10	H31	1.086496
C11	H35	1.090791
C11	H34	1.091743
C11	H36	1.090251
C12	H37	1.083867
C12	C14	1.326725
C15	C17	1.469771
C15	H38	1.094326
C15	C16	1.506983
C16	C18	1.389924
C16	C19	1.384708
C18	C20	1.386382
C18	H39	1.083074
C19	C21	1.389005
C19	H40	1.082415
C20	C22	1.392682
C21	H41	1.081576
C21	C22	1.381450
C22	H42	1.081952
C23	C25	1.388753
C23	C24	1.385520
C24	C26	1.387194
C24	H43	1.081983
C25	H44	1.082613
C25	C27	1.385556
C26	H45	1.081868
C26	C28	1.386221
C27	C28	1.387865
C27	H46	1.081696
C28	H47	1.081432

Total SCF energy

	Value	Units
Total Energy	-2050.65905983	Eh
Nuclear Repulsion	2806.40554907	Eh
Electronic Energy	-4857.06460890	Eh
One Electron Energy	-8388.64485102	Eh
Two Electron Energy	3531.58024212	Eh
Potential Energy	-4095.19832448	Eh
Kinetic Energy	2044.53926464	Eh
Virial Ratio	2.00299324
Dispersion correction	-0.024354851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78313	-17.58421	0.19892
y	5.74245	-5.19640	0.54605
z	12.00531	-10.32316	1.68214
μ [Debye]			4.52365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65905983	Eh
Final Single Point Energy	-2050.68341468
Nuclear Repulsion	2806.40554907	Eh
Dispersion correction	-0.024354851	Eh

Report data

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