Cypermethrin_CONF181_gas

Title:	Cypermethrin_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456640
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_CONF181_gas
Cl	-0.883889	-3.998251	2.159138
Cl	-3.534053	-5.103512	1.866730
O	0.873806	-0.294960	1.124684
O	1.425671	-1.683478	-0.539067
O	1.595703	4.156202	-1.407794
N	2.506130	1.190160	3.590518
C	-1.654824	-1.337022	-1.188227
C	-1.368988	-2.674278	-0.589153
C	-0.868109	-1.436407	0.109232
C	-0.968759	-0.957638	-2.476569
C	-3.039774	-0.751947	-1.046747
C	-2.428680	-3.500372	0.029974
C	0.585209	-1.186411	0.158095
C	-2.299848	-4.115121	1.198066
C	2.238642	0.074440	1.242785
C	2.673663	1.033496	0.159965
C	2.368084	0.697114	2.562588
C	1.891847	2.145310	-0.122459
C	3.856894	0.811260	-0.525317
C	2.304448	3.034429	-1.104235
C	4.269678	1.719695	-1.487893
C	3.496372	2.827813	-1.786806
C	0.230104	4.098071	-1.418463
C	-0.446008	3.093967	-2.100578
C	-0.467902	5.103587	-0.768219
C	-1.831408	3.103224	-2.124034
C	-1.854643	5.104660	-0.805400
C	-2.541584	4.104425	-1.476315
H	-0.589532	-3.244491	-1.089369
H	-1.407420	-1.118273	0.993953
H	-0.845846	0.124808	-2.541818
H	-1.579771	-1.271905	-3.324519
H	0.012324	-1.412843	-2.587929
H	-3.681735	-1.075211	-1.868675
H	-2.994598	0.338072	-1.067582
H	-3.522578	-1.043012	-0.113495
H	-3.354239	-3.647503	-0.514332
H	2.881673	-0.811982	1.224426
H	0.972107	2.322370	0.422392
H	4.452047	-0.067477	-0.313996
H	5.193339	1.553130	-2.025364
H	3.805917	3.535128	-2.544659
H	0.106738	2.318819	-2.616578
H	0.075512	5.877715	-0.242800
H	-2.358409	2.326477	-2.663510
H	-2.399088	5.890377	-0.298831
H	-3.622771	4.108146	-1.500748

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	1.715301
Cl2	C14	1.716767
O3	C15	1.418866
O3	C13	1.346205
O4	C13	1.199786
O5	C23	1.366877
O5	C20	1.361191
N6	C17	1.148386
C7	C8	1.492932
C7	C9	1.520591
C7	C11	1.510105
C7	C10	1.508125
C8	C12	1.479424
C8	H29	1.087617
C8	C9	1.506966
C9	H30	1.083880
C9	C13	1.475472
C10	H31	1.091354
C10	H32	1.091384
C10	H33	1.087261
C11	H34	1.091870
C11	H35	1.091154
C11	H36	1.090311
C12	C14	1.326255
C12	H37	1.083779
C15	C16	1.510474
C15	C17	1.465045
C15	H38	1.095249
C16	C19	1.385293
C16	C18	1.388211
C18	C20	1.387320
C18	H39	1.083575
C19	H40	1.082147
C19	C21	1.386433
C20	C22	1.388984
C21	H41	1.081558
C21	C22	1.383935
C22	H42	1.081875
C23	C25	1.386035
C23	C24	1.389472
C24	H43	1.082884
C24	C26	1.385629
C25	H44	1.081960
C25	C27	1.387240
C26	C28	1.387910
C26	H45	1.082636
C27	C28	1.386537
C27	H46	1.081843
C28	H47	1.081469

Total SCF energy

	Value	Units
Total Energy	-2050.65862168	Eh
Nuclear Repulsion	2832.36092101	Eh
Electronic Energy	-4883.01954270	Eh
One Electron Energy	-8439.83249771	Eh
Two Electron Energy	3556.81295501	Eh
Potential Energy	-4095.20665537	Eh
Kinetic Energy	2044.54803368	Eh
Virial Ratio	2.00298872
Dispersion correction	-0.026913705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63781	0.74146	-0.89635
y	26.20237	-26.20838	-0.00601
z	-26.45404	24.72823	-1.72581
μ [Debye]			4.94306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65862168	Eh
Final Single Point Energy	-2050.68553539
Nuclear Repulsion	2832.36092101	Eh
Dispersion correction	-0.026913705	Eh

Report data

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