Cypermethrin_zeta_CONF138_gas

Title:	Cypermethrin_zeta_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457906
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_CONF138_gas
Cl	-3.863999	3.955983	0.854626
Cl	-3.107868	6.209315	-0.778735
O	1.703324	1.003759	-0.150510
O	-0.207715	0.350623	0.823291
O	1.228706	-4.427789	-0.465557
N	4.605629	1.514761	1.353749
C	-1.435475	1.411712	-1.861798
C	-1.654201	2.404032	-0.758480
C	-0.259174	1.872828	-1.020712
C	-2.014280	0.027836	-1.691722
C	-1.440577	1.878142	-3.298531
C	-1.938759	3.820107	-1.023393
C	0.366452	0.994550	-0.012342
C	-2.848306	4.554284	-0.394131
C	2.461041	0.164376	0.719983
C	2.777938	-1.147184	0.041811
C	3.662698	0.925437	1.066816
C	1.867172	-2.190293	0.168108
C	3.912396	-1.296495	-0.744014
C	2.099997	-3.386247	-0.498325
C	4.132212	-2.495873	-1.402934
C	3.235535	-3.542852	-1.282887
C	0.479822	-4.669333	0.652884
C	1.051790	-4.721593	1.917728
C	-0.870905	-4.925507	0.476678
C	0.254605	-5.026382	3.009745
C	-1.654870	-5.238648	1.576946
C	-1.098752	-5.285324	2.846224
H	-2.125950	1.993511	0.126959
H	0.432651	2.538359	-1.524432
H	-3.023509	0.005468	-2.105690
H	-2.075353	-0.285134	-0.652854
H	-1.418628	-0.710128	-2.232151
H	-0.932416	1.150509	-3.932743
H	-0.941208	2.835452	-3.442852
H	-2.464075	1.981507	-3.662080
H	-1.364581	4.323009	-1.791632
H	1.906120	-0.019963	1.644483
H	0.977919	-2.063302	0.772881
H	4.628307	-0.490431	-0.838344
H	5.018152	-2.620095	-2.010813
H	3.405490	-4.482388	-1.791799
H	2.109839	-4.533830	2.049271
H	-1.297142	-4.885996	-0.517038
H	0.699290	-5.068705	3.995106
H	-2.708569	-5.440932	1.438097
H	-1.714168	-5.525248	3.702411

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	1.717262
Cl2	C14	1.718843
O3	C13	1.344025
O3	C15	1.427045
O4	C13	1.201080
O5	C23	1.367509
O5	C20	1.358319
N6	C17	1.148369
C7	C9	1.517807
C7	C11	1.510558
C7	C8	1.499950
C7	C10	1.509654
C8	C9	1.515600
C8	H29	1.084010
C8	C12	1.468476
C9	H30	1.084107
C9	C13	1.476344
C10	H33	1.091538
C10	H31	1.091060
C10	H32	1.086705
C11	H35	1.089330
C11	H36	1.091055
C11	H34	1.090826
C12	H37	1.082951
C12	C14	1.327502
C15	C16	1.510143
C15	C17	1.464065
C15	H38	1.093901
C16	C18	1.390511
C16	C19	1.388096
C18	H39	1.082889
C18	C20	1.388757
C19	H40	1.082204
C19	C21	1.386002
C20	C22	1.389068
C21	H41	1.081590
C21	C22	1.383693
C22	H42	1.081945
C23	C24	1.389140
C23	C25	1.386051
C24	H43	1.082602
C24	C26	1.385966
C25	H44	1.081994
C25	C27	1.386812
C26	H45	1.081884
C26	C28	1.387575
C27	C28	1.386547
C27	H46	1.081887
C28	H47	1.081368

Total SCF energy

	Value	Units
Total Energy	-2050.66198068	Eh
Nuclear Repulsion	2716.17870167	Eh
Electronic Energy	-4766.84068235	Eh
One Electron Energy	-8207.55271690	Eh
Two Electron Energy	3440.71203456	Eh
Potential Energy	-4095.18703096	Eh
Kinetic Energy	2044.52505028	Eh
Virial Ratio	2.00300164
Dispersion correction	-0.023275837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.83900	-9.49550	-0.65649
y	-33.67044	32.53608	-1.13436
z	-10.05051	9.05573	-0.99478
μ [Debye]			4.18228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66198068	Eh
Final Single Point Energy	-2050.68525652
Nuclear Repulsion	2716.17870167	Eh
Dispersion correction	-0.023275837	Eh

Report data

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