Cypermethrin_beta_CONF251_gas

Title:	Cypermethrin_beta_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457069
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_CONF251_gas
Cl	-1.745154	-1.005523	-2.386721
Cl	-3.441734	-2.695724	-4.008307
O	1.178253	-1.871456	0.313564
O	-0.552681	-1.243628	1.583623
O	0.543048	3.982422	0.662635
N	4.426470	-1.230394	0.341031
C	-1.719232	-4.052137	0.737719
C	-2.286580	-2.969070	-0.113344
C	-0.784940	-3.071445	0.049798
C	-1.939220	-3.992936	2.229114
C	-1.678841	-5.459347	0.189997
C	-2.890040	-3.225644	-1.439406
C	-0.092195	-1.975366	0.752092
C	-2.714501	-2.419438	-2.478386
C	1.895340	-0.730901	0.756163
C	1.478112	0.512999	0.005746
C	3.309157	-1.030181	0.516321
C	1.208431	1.675272	0.706499
C	1.365271	0.481900	-1.380068
C	0.845658	2.825040	0.013867
C	0.976073	1.625736	-2.055274
C	0.723408	2.802783	-1.365815
C	1.387054	4.461854	1.623911
C	0.811020	5.186348	2.658202
C	2.764908	4.289985	1.565752
C	1.620044	5.742523	3.636132
C	3.559958	4.843576	2.557954
C	2.996125	5.570151	3.595798
H	-2.726805	-2.137284	0.431464
H	-0.237128	-3.476581	-0.793007
H	-1.130854	-4.497043	2.760769
H	-2.868942	-4.505234	2.481854
H	-2.007105	-2.976138	2.606484
H	-1.491756	-5.487845	-0.883870
H	-2.624741	-5.971713	0.376453
H	-0.890821	-6.035812	0.676101
H	-3.527842	-4.091608	-1.571752
H	1.761411	-0.577454	1.832107
H	1.271269	1.689693	1.787874
H	1.577109	-0.426098	-1.929239
H	0.882741	1.608604	-3.132789
H	0.429353	3.702313	-1.889977
H	-0.263201	5.313588	2.686376
H	3.220891	3.736912	0.754779
H	1.167852	6.309130	4.439482
H	4.632344	4.707090	2.510389
H	3.623771	6.001135	4.363917

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	1.716739
Cl2	C14	1.716351
O3	C15	1.418088
O3	C13	1.348014
O4	C13	1.199555
O5	C23	1.366109
O5	C20	1.360884
N6	C17	1.148564
C7	C9	1.519175
C7	C10	1.508694
C7	C11	1.510586
C7	C8	1.489707
C8	C9	1.513941
C8	H29	1.087420
C8	C12	1.479336
C9	C13	1.474619
C9	H30	1.083768
C10	H32	1.091196
C10	H31	1.090980
C10	H33	1.086690
C11	H35	1.091793
C11	H34	1.090414
C11	H36	1.090681
C12	H37	1.083605
C12	C14	1.326748
C15	C17	1.464913
C15	H38	1.095052
C15	C16	1.511454
C16	C19	1.390748
C16	C18	1.383713
C18	H39	1.083295
C18	C20	1.390435
C19	H40	1.082093
C19	C21	1.384102
C20	C22	1.385266
C21	C22	1.387311
C21	H41	1.081685
C22	H42	1.081836
C23	C25	1.389749
C23	C24	1.387971
C24	C26	1.385712
C24	H43	1.082097
C25	C27	1.386734
C25	H44	1.082353
C26	C28	1.387421
C26	H45	1.082078
C27	C28	1.386701
C27	H46	1.082083
C28	H47	1.081524

Total SCF energy

	Value	Units
Total Energy	-2050.65907970	Eh
Nuclear Repulsion	2789.40147185	Eh
Electronic Energy	-4840.06055155	Eh
One Electron Energy	-8354.24297810	Eh
Two Electron Energy	3514.18242655	Eh
Potential Energy	-4095.19700574	Eh
Kinetic Energy	2044.53792605	Eh
Virial Ratio	2.00299391
Dispersion correction	-0.025441576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73916	-7.86722	-1.12806
y	-1.38948	0.95242	-0.43707
z	25.41497	-25.13196	0.28301
μ [Debye]			3.15802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6590797	Eh
Final Single Point Energy	-2050.68452128
Nuclear Repulsion	2789.40147185	Eh
Dispersion correction	-0.025441576	Eh

Report data

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