Cypermethrin_zeta_CONF36_gas

Title:	Cypermethrin_zeta_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421183
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF36_gas
Cl	-2.339942	-0.210894	-1.451982
Cl	-4.537068	0.242927	0.360667
O	1.845902	1.775822	-0.196927
O	2.090462	1.841984	2.023403
O	0.830228	-3.197453	-0.685324
N	3.860778	1.428251	-2.787959
C	-0.551437	3.629603	0.200597
C	-0.990824	2.207265	0.025378
C	0.033170	2.556519	1.095511
C	0.253666	4.267350	-0.906832
C	-1.460647	4.619837	0.891074
C	-2.317326	1.722146	0.423352
C	1.414731	2.036180	1.053134
C	-2.964609	0.714399	-0.151157
C	3.096478	1.116403	-0.308179
C	2.984775	-0.349961	0.035831
C	3.511943	1.297986	-1.701284
C	1.939451	-1.099401	-0.486801
C	3.919976	-0.940636	0.871200
C	1.837301	-2.442127	-0.161102
C	3.817910	-2.289329	1.174739
C	2.772641	-3.043996	0.667853
C	-0.429823	-3.077434	-0.174288
C	-0.726709	-2.366708	0.981130
C	-1.435162	-3.736201	-0.872340
C	-2.040333	-2.318998	1.427318
C	-2.737420	-3.683146	-0.408764
C	-3.050202	-2.972369	0.741701
H	-0.578359	1.719427	-0.848913
H	-0.332516	2.576006	2.115817
H	0.819745	3.554972	-1.500091
H	0.951940	5.003775	-0.505331
H	-0.421221	4.791750	-1.584866
H	-2.213552	4.998224	0.197994
H	-0.881540	5.471231	1.251067
H	-1.980712	4.200820	1.751834
H	-2.822402	2.215176	1.244478
H	3.845975	1.590496	0.334174
H	1.200200	-0.653439	-1.141680
H	4.723247	-0.349043	1.290895
H	4.547450	-2.752039	1.825237
H	2.676649	-4.094489	0.908246
H	0.045933	-1.852088	1.536468
H	-1.186579	-4.286084	-1.770614
H	-2.269225	-1.759874	2.324959
H	-3.515867	-4.196786	-0.957344
H	-4.070392	-2.923961	1.095226

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	1.714212
Cl2	C14	1.719557
O3	C15	1.418150
O3	C13	1.347719
O4	C13	1.198226
O5	C20	1.363643
O5	C23	1.365024
N6	C17	1.148702
C7	C11	1.511286
C7	C8	1.498936
C7	C9	1.514644
C7	C10	1.510401
C8	H29	1.082819
C8	C12	1.467423
C8	C9	1.521751
C9	H30	1.084034
C9	C13	1.476909
C10	H32	1.091381
C10	H31	1.086225
C10	H33	1.090962
C11	H36	1.089473
C11	H35	1.090794
C11	H34	1.091056
C12	H37	1.082787
C12	C14	1.328379
C15	H38	1.095047
C15	C17	1.465034
C15	C16	1.510312
C16	C18	1.388347
C16	C19	1.386124
C18	C20	1.385434
C18	H39	1.083624
C19	H40	1.082299
C19	C21	1.386191
C20	C22	1.387182
C21	C22	1.385295
C21	H41	1.081424
C22	H42	1.081914
C23	C24	1.388619
C23	C25	1.389949
C24	C26	1.388153
C24	H43	1.081762
C25	H44	1.082156
C25	C27	1.383327
C26	H45	1.082022
C26	C28	1.384485
C27	H46	1.082010
C27	C28	1.388022
C28	H47	1.080792

Total SCF energy

	Value	Units
Total Energy	-2050.65655702	Eh
Nuclear Repulsion	2965.44163509	Eh
Electronic Energy	-5016.09819211	Eh
One Electron Energy	-8706.23610457	Eh
Two Electron Energy	3690.13791246	Eh
Potential Energy	-4095.20990840	Eh
Kinetic Energy	2044.55335138	Eh
Virial Ratio	2.00298510
Dispersion correction	-0.030007458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.13127	-9.69344	-0.56217
y	12.72141	-12.24072	0.48069
z	8.52186	-7.36337	1.15849
μ [Debye]			3.49366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65655702	Eh
Final Single Point Energy	-2050.68656448
Nuclear Repulsion	2965.44163509	Eh
Dispersion correction	-0.030007458	Eh

Report data

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