Cypermethrin_CONF76_gas

Title:	Cypermethrin_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456738
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_CONF76_gas
Cl	-1.859584	-5.712218	-1.324795
Cl	-3.034327	-6.501283	1.189111
O	1.484533	-0.826900	1.374700
O	1.311784	-1.752208	-0.655332
O	-0.016995	3.741968	-0.040999
N	3.868213	0.660404	3.118276
C	-1.739985	-1.562874	0.230594
C	-1.269114	-2.986825	0.126424
C	-0.466850	-1.995469	0.933153
C	-1.670322	-0.706190	-1.010701
C	-2.907574	-1.215296	1.122256
C	-1.949384	-4.087970	0.820346
C	0.848569	-1.549635	0.431222
C	-2.235378	-5.271562	0.292040
C	2.662114	-0.158632	0.949569
C	2.344688	1.012123	0.047805
C	3.325527	0.292944	2.175071
C	1.335113	1.892389	0.407768
C	3.057636	1.202451	-1.124787
C	1.026622	2.960100	-0.422321
C	2.753817	2.284020	-1.936533
C	1.739449	3.164399	-1.599040
C	-0.075237	5.044533	-0.457397
C	-1.198423	5.459651	-1.154078
C	0.939017	5.939674	-0.144230
C	-1.309932	6.789289	-1.534718
C	0.819532	7.262853	-0.537401
C	-0.302797	7.692571	-1.232401
H	-0.828713	-3.244338	-0.829957
H	-0.537926	-2.056505	2.013778
H	-1.520721	0.343405	-0.750096
H	-2.610963	-0.781646	-1.558291
H	-0.871017	-0.999306	-1.687149
H	-2.919814	-1.776741	2.055623
H	-3.850905	-1.407297	0.608765
H	-2.880121	-0.156192	1.382059
H	-2.243573	-3.939149	1.851991
H	3.337816	-0.848488	0.433013
H	0.776368	1.759671	1.326039
H	3.833490	0.505162	-1.412062
H	3.301662	2.435711	-2.856674
H	1.501451	3.992966	-2.252720
H	-1.978479	4.746979	-1.387419
H	1.808555	5.605428	0.407413
H	-2.188179	7.116608	-2.075083
H	1.606217	7.963431	-0.291155
H	-0.392783	8.727876	-1.531757

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	1.717427
Cl2	C14	1.719090
O3	C15	1.419160
O3	C13	1.347942
O4	C13	1.198417
O5	C23	1.368742
O5	C20	1.358624
N6	C17	1.148552
C7	C8	1.503399
C7	C9	1.517103
C7	C10	1.509826
C7	C11	1.509681
C8	C12	1.468610
C8	H29	1.083942
C8	C9	1.509048
C9	H30	1.084679
C9	C13	1.476831
C10	H31	1.091762
C10	H32	1.091033
C10	H33	1.087376
C11	H35	1.091059
C11	H36	1.090849
C11	H34	1.089286
C12	H37	1.083045
C12	C14	1.327324
C15	H38	1.095128
C15	C17	1.464887
C15	C16	1.511491
C16	C18	1.386969
C16	C19	1.385457
C18	C20	1.387163
C18	H39	1.083066
C19	H40	1.081984
C19	C21	1.386012
C20	C22	1.390873
C21	C22	1.384887
C21	H41	1.081575
C22	H42	1.081880
C23	C25	1.388547
C23	C24	1.385364
C24	H43	1.082052
C24	C26	1.387537
C25	H44	1.082648
C25	C27	1.385519
C26	C28	1.386230
C26	H45	1.081873
C27	C28	1.388274
C27	H46	1.081813
C28	H47	1.081466

Total SCF energy

	Value	Units
Total Energy	-2050.66051746	Eh
Nuclear Repulsion	2699.52304281	Eh
Electronic Energy	-4750.18356027	Eh
One Electron Energy	-8174.24684615	Eh
Two Electron Energy	3424.06328588	Eh
Potential Energy	-4095.20137208	Eh
Kinetic Energy	2044.54085462	Eh
Virial Ratio	2.00299317
Dispersion correction	-0.024138122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.85129	-1.70827	-0.85698
y	42.63622	-41.48256	1.15366
z	-5.92701	4.89368	-1.03334
μ [Debye]			4.49916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66051746	Eh
Final Single Point Energy	-2050.68465558
Nuclear Repulsion	2699.52304281	Eh
Dispersion correction	-0.024138122	Eh

Report data

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