Cypermethrin_theta_CONF81_gas

Title:	Cypermethrin_theta_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457629
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_theta_CONF81_gas
Cl	0.866548	-6.217812	-1.238531
Cl	3.634400	-5.813415	-1.944689
O	-0.301068	0.003859	-0.896129
O	-1.494881	-1.787642	-0.281428
O	-1.443007	4.215098	2.208542
N	-0.873530	2.422541	-3.077645
C	1.162996	-2.518215	1.225758
C	1.040827	-3.318388	-0.037103
C	0.890927	-1.810333	-0.086641
C	0.075896	-2.670007	2.261650
C	2.525615	-2.279012	1.832469
C	2.199606	-3.944821	-0.684671
C	-0.433191	-1.242985	-0.411031
C	2.220434	-5.160832	-1.216839
C	-1.503382	0.693301	-1.222848
C	-2.096432	1.379954	-0.016984
C	-1.136725	1.656668	-2.263433
C	-1.466239	2.498821	0.513962
C	-3.244393	0.871420	0.570746
C	-2.009836	3.127755	1.624595
C	-3.770045	1.500299	1.690107
C	-3.164647	2.627284	2.215873
C	-0.713900	5.095568	1.454863
C	0.514603	5.501589	1.951597
C	-1.200515	5.610726	0.259947
C	1.259866	6.435568	1.247082
C	-0.439190	6.532074	-0.440627
C	0.790495	6.949730	0.048127
H	0.106292	-3.858726	-0.135435
H	1.726482	-1.248014	-0.487803
H	0.349163	-3.464108	2.958171
H	-0.889820	-2.923152	1.832407
H	-0.041965	-1.750471	2.837790
H	3.297545	-2.073726	1.091796
H	2.844700	-3.147194	2.410913
H	2.491231	-1.422655	2.507151
H	3.122138	-3.380467	-0.740582
H	-2.236323	0.002164	-1.650523
H	-0.566112	2.887101	0.052448
H	-3.720011	-0.010988	0.164941
H	-4.667195	1.112633	2.153630
H	-3.578495	3.128521	3.081004
H	0.876374	5.090892	2.885098
H	-2.161676	5.295048	-0.124950
H	2.217274	6.754751	1.637104
H	-0.814647	6.926807	-1.375124
H	1.377842	7.671266	-0.503004

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	1.717756
Cl2	C14	1.718991
O3	C13	1.344394
O3	C15	1.423950
O4	C13	1.200264
O5	C20	1.358162
O5	C23	1.369254
N6	C17	1.148379
C7	C11	1.510645
C7	C8	1.500007
C7	C10	1.509271
C7	C9	1.515754
C8	H29	1.083970
C8	C12	1.467832
C8	C9	1.516296
C9	H30	1.084106
C9	C13	1.476618
C10	H31	1.091060
C10	H33	1.091501
C10	H32	1.086710
C11	H36	1.090745
C11	H34	1.089318
C11	H35	1.090941
C12	C14	1.327524
C12	H37	1.082907
C15	C16	1.509075
C15	H38	1.094431
C15	C17	1.464695
C16	C19	1.386307
C16	C18	1.389572
C18	C20	1.387286
C18	H39	1.083506
C19	H40	1.081450
C19	C21	1.387360
C20	C22	1.390564
C21	H41	1.081673
C21	C22	1.383124
C22	H42	1.082109
C23	C25	1.389247
C23	C24	1.385936
C24	C26	1.387110
C24	H43	1.082116
C25	H44	1.082418
C25	C27	1.385389
C26	H45	1.081954
C26	C28	1.386422
C27	H46	1.081696
C27	C28	1.387603
C28	H47	1.081358

Total SCF energy

	Value	Units
Total Energy	-2050.66224038	Eh
Nuclear Repulsion	2690.76456838	Eh
Electronic Energy	-4741.42680875	Eh
One Electron Energy	-8156.91584314	Eh
Two Electron Energy	3415.48903438	Eh
Potential Energy	-4095.20000672	Eh
Kinetic Energy	2044.53776634	Eh
Virial Ratio	2.00299553
Dispersion correction	-0.023283079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.09600	6.26880	0.17280
y	31.08851	-30.93224	0.15627
z	21.51228	-20.16282	1.34946
μ [Debye]			3.48079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66224038	Eh
Final Single Point Energy	-2050.68552346
Nuclear Repulsion	2690.76456838	Eh
Dispersion correction	-0.023283079	Eh

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