Cypermethrin_beta_CONF338_gas

Title:	Cypermethrin_beta_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457107
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_beta_CONF338_gas
Cl	-4.347267	-1.274888	0.710627
Cl	-5.032454	-1.302768	-2.091802
O	1.863580	-1.985255	-0.565374
O	0.687932	-1.969775	1.343668
O	1.682877	3.003656	1.668560
N	5.100326	-2.488886	-0.942763
C	-1.041578	-4.079495	-0.234520
C	-1.726119	-2.745442	-0.201123
C	-0.286020	-2.836424	-0.663663
C	-0.740099	-4.749138	1.084020
C	-1.368475	-5.063643	-1.332286
C	-2.758821	-2.361185	-1.171499
C	0.766428	-2.223987	0.172652
C	-3.891055	-1.732517	-0.880191
C	2.975348	-1.369282	0.084377
C	2.948918	0.125599	-0.116629
C	4.164398	-1.993997	-0.497970
C	2.341132	0.915106	0.849574
C	3.461375	0.703480	-1.271332
C	2.252059	2.288269	0.663655
C	3.371822	2.074750	-1.442108
C	2.772313	2.875648	-0.483352
C	1.030464	4.171944	1.383181
C	0.030462	4.225383	0.420290
C	1.359585	5.295978	2.123663
C	-0.635995	5.419952	0.200239
C	0.677372	6.482976	1.900317
C	-0.316380	6.552348	0.936272
H	-1.846704	-2.329605	0.792571
H	-0.108865	-2.754147	-1.730101
H	0.141277	-5.387393	1.000567
H	-1.580533	-5.383647	1.369216
H	-0.569493	-4.042896	1.892345
H	-2.277298	-5.616828	-1.091155
H	-0.558458	-5.785573	-1.444215
H	-1.516938	-4.592652	-2.303351
H	-2.592327	-2.592861	-2.216208
H	2.966301	-1.600404	1.153481
H	1.927978	0.473477	1.747514
H	3.941258	0.095557	-2.027349
H	3.782512	2.532390	-2.331976
H	2.719393	3.946663	-0.627735
H	-0.230412	3.341076	-0.147194
H	2.138493	5.234328	2.872102
H	-1.416541	5.461815	-0.547832
H	0.931724	7.359369	2.481362
H	-0.842770	7.480856	0.762306

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	1.717049
Cl2	C14	1.719150
O3	C13	1.343658
O3	C15	1.427455
O4	C13	1.200860
O5	C23	1.368203
O5	C20	1.358522
N6	C17	1.148354
C7	C9	1.516660
C7	C10	1.509258
C7	C8	1.499803
C7	C11	1.510132
C8	C9	1.515291
C8	C12	1.468249
C8	H29	1.083923
C9	H30	1.084179
C9	C13	1.477210
C10	H31	1.091402
C10	H33	1.086864
C10	H32	1.090994
C11	H35	1.090797
C11	H36	1.089422
C11	H34	1.090925
C12	H37	1.082964
C12	C14	1.327418
C15	C16	1.508566
C15	H38	1.093838
C15	C17	1.463980
C16	C18	1.387903
C16	C19	1.389208
C18	C20	1.388552
C18	H39	1.082603
C19	H40	1.082321
C19	C21	1.384762
C20	C22	1.389713
C21	C22	1.385663
C21	H41	1.081650
C22	H42	1.081998
C23	C25	1.385672
C23	C24	1.389251
C24	C26	1.385490
C24	H43	1.082632
C25	H44	1.081970
C25	C27	1.387178
C26	C28	1.387883
C26	H45	1.081950
C27	H46	1.081838
C27	C28	1.386268
C28	H47	1.081424

Total SCF energy

	Value	Units
Total Energy	-2050.66198631	Eh
Nuclear Repulsion	2701.11317826	Eh
Electronic Energy	-4751.77516457	Eh
One Electron Energy	-8177.48533332	Eh
Two Electron Energy	3425.71016874	Eh
Potential Energy	-4095.19503835	Eh
Kinetic Energy	2044.53305205	Eh
Virial Ratio	2.00299772
Dispersion correction	-0.022595306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.50652	-18.28391	-0.77740
y	-0.40507	0.96100	0.55593
z	1.70061	-2.07474	-0.37414
μ [Debye]			2.60876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66198631	Eh
Final Single Point Energy	-2050.68458162
Nuclear Repulsion	2701.11317826	Eh
Dispersion correction	-0.022595306	Eh

Report data

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