Cypermethrin_beta_CONF112_gas

Title:	Cypermethrin_beta_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457017
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_CONF112_gas
Cl	-2.979183	-4.662449	2.707457
Cl	-5.064743	-2.669112	2.806203
O	0.806083	-0.653202	-0.871401
O	1.114884	-2.650485	0.104365
O	1.791697	4.357283	0.462626
N	2.972932	0.218693	-3.249364
C	-1.759541	-3.106292	-1.142177
C	-1.826681	-2.949640	0.349531
C	-1.089612	-1.919714	-0.475075
C	-0.935027	-4.242740	-1.694477
C	-2.976905	-2.792447	-1.979275
C	-3.063847	-2.555374	1.039022
C	0.380180	-1.824206	-0.360388
C	-3.620136	-3.211520	2.049611
C	2.199695	-0.371700	-0.822998
C	2.471263	0.773452	0.118248
C	2.619181	-0.045368	-2.188895
C	1.979749	2.038220	-0.183647
C	3.194198	0.554265	1.279359
C	2.243035	3.095455	0.674161
C	3.436230	1.616976	2.139715
C	2.973143	2.884177	1.840312
C	1.520780	4.796623	-0.805313
C	0.326686	5.470782	-1.005476
C	2.424341	4.631256	-1.847548
C	0.035262	5.983836	-2.260681
C	2.113147	5.135069	-3.100247
C	0.921246	5.812705	-3.313114
H	-1.183338	-3.626301	0.900687
H	-1.584923	-0.967874	-0.632112
H	-1.563430	-5.127896	-1.803430
H	-0.096530	-4.511168	-1.056668
H	-0.542451	-3.993124	-2.681948
H	-3.651313	-3.649581	-2.004470
H	-2.683378	-2.567369	-3.005414
H	-3.543381	-1.939183	-1.608539
H	-3.570602	-1.656641	0.709618
H	2.756062	-1.256839	-0.502040
H	1.408130	2.195612	-1.090161
H	3.566141	-0.434746	1.513433
H	4.001418	1.457302	3.047916
H	3.169997	3.718066	2.500994
H	-0.361903	5.595031	-0.180130
H	3.360622	4.111845	-1.688487
H	-0.895272	6.513717	-2.415045
H	2.813074	4.997658	-3.913468
H	0.686609	6.205642	-4.292904

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	1.717200
Cl2	C14	1.718583
O3	C15	1.422582
O3	C13	1.346766
O4	C13	1.199384
O5	C20	1.356710
O5	C23	1.368972
N6	C17	1.148679
C7	C8	1.501413
C7	C11	1.510366
C7	C10	1.508765
C7	C9	1.517168
C8	H29	1.084220
C8	C9	1.511289
C8	C12	1.470178
C9	H30	1.084432
C9	C13	1.477350
C10	H31	1.090991
C10	H33	1.091569
C10	H32	1.087167
C11	H34	1.090935
C11	H36	1.089220
C11	H35	1.090770
C12	H37	1.083064
C12	C14	1.327130
C15	C17	1.465652
C15	H38	1.093631
C15	C16	1.507006
C16	C18	1.390095
C16	C19	1.385228
C18	H39	1.083184
C18	C20	1.386687
C19	C21	1.388577
C19	H40	1.082255
C20	C22	1.391979
C21	H41	1.081556
C21	C22	1.381988
C22	H42	1.081953
C23	C25	1.389253
C23	C24	1.385791
C24	C26	1.386972
C24	H43	1.082030
C25	H44	1.082456
C25	C27	1.385613
C26	H45	1.081894
C26	C28	1.386315
C27	C28	1.387491
C27	H46	1.081715
C28	H47	1.081408

Total SCF energy

	Value	Units
Total Energy	-2050.66153917	Eh
Nuclear Repulsion	2680.24772962	Eh
Electronic Energy	-4730.90926879	Eh
One Electron Energy	-8135.81324306	Eh
Two Electron Energy	3404.90397427	Eh
Potential Energy	-4095.19809289	Eh
Kinetic Energy	2044.53655371	Eh
Virial Ratio	2.00299578
Dispersion correction	-0.022720550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.52117	-14.02456	-0.50339
y	14.51339	-14.10797	0.40542
z	-24.00138	24.13647	0.13510
μ [Debye]			1.67840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66153917	Eh
Final Single Point Energy	-2050.68425972
Nuclear Repulsion	2680.24772962	Eh
Dispersion correction	-0.022720550	Eh

Report data

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