Cypermethrin_beta_CONF323_gas

Title:	Cypermethrin_beta_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457104
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_CONF323_gas
Cl	-3.800310	-1.269655	-1.969449
Cl	-4.848218	-3.940778	-1.679251
O	1.026749	-1.128228	-0.735493
O	2.159264	-2.899463	0.032347
O	1.986139	3.237096	2.113998
N	1.726790	1.042574	-3.133816
C	-1.041985	-2.156566	1.375196
C	-1.519359	-2.250391	-0.047850
C	-0.184105	-2.848367	0.335403
C	-0.664493	-0.793272	1.903460
C	-1.645401	-3.048202	2.434345
C	-2.611868	-3.146939	-0.449861
C	1.120088	-2.321737	-0.122606
C	-3.614462	-2.821008	-1.256746
C	2.251726	-0.491012	-1.085006
C	2.799835	0.300327	0.076565
C	1.942267	0.366611	-2.230836
C	2.125050	1.438185	0.506394
C	3.934140	-0.141477	0.738389
C	2.601540	2.141506	1.602981
C	4.400803	0.570684	1.835017
C	3.745616	1.708202	2.267316
C	1.169939	4.007244	1.329390
C	1.602310	4.518289	0.112376
C	-0.090424	4.312123	1.818508
C	0.753854	5.333709	-0.619183
C	-0.924693	5.140403	1.082314
C	-0.509760	5.648318	-0.139153
H	-1.467926	-1.320273	-0.600177
H	-0.145674	-3.927561	0.436375
H	0.151886	-0.864005	2.624537
H	-1.520772	-0.350840	2.414895
H	-0.359907	-0.099336	1.124259
H	-2.587305	-2.631983	2.794763
H	-0.969125	-3.130608	3.286386
H	-1.844390	-4.059576	2.082174
H	-2.609883	-4.160672	-0.068364
H	2.988011	-1.231902	-1.410167
H	1.237864	1.774390	-0.017226
H	4.442809	-1.037789	0.410547
H	5.287557	0.236195	2.356146
H	4.107839	2.268250	3.119291
H	2.590336	4.283124	-0.262532
H	-0.406227	3.908996	2.771789
H	1.086962	5.727402	-1.570094
H	-1.907246	5.382021	1.465581
H	-1.165656	6.287732	-0.713938

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	1.717318
Cl2	C14	1.718880
O3	C13	1.344919
O3	C15	1.424350
O4	C13	1.199026
O5	C20	1.356530
O5	C23	1.369277
N6	C17	1.148359
C7	C10	1.510011
C7	C9	1.515162
C7	C11	1.510272
C7	C8	1.503911
C8	C9	1.512403
C8	C12	1.469349
C8	H29	1.082973
C9	H30	1.084588
C9	C13	1.479199
C10	H31	1.091526
C10	H33	1.086956
C10	H32	1.091112
C11	H35	1.090923
C11	H34	1.091019
C11	H36	1.089265
C12	H37	1.083143
C12	C14	1.327588
C15	C17	1.464312
C15	H38	1.093967
C15	C16	1.508605
C16	C19	1.385586
C16	C18	1.390974
C18	C20	1.387158
C18	H39	1.083656
C19	C21	1.388359
C19	H40	1.081480
C20	C22	1.392122
C21	H41	1.081569
C21	C22	1.382064
C22	H42	1.081998
C23	C24	1.388969
C23	C25	1.385894
C24	H43	1.082614
C24	C26	1.385628
C25	H44	1.082122
C25	C27	1.387096
C26	H45	1.081752
C26	C28	1.387850
C27	C28	1.386409
C27	H46	1.081981
C28	H47	1.081401

Total SCF energy

	Value	Units
Total Energy	-2050.65879348	Eh
Nuclear Repulsion	2789.10230504	Eh
Electronic Energy	-4839.76109852	Eh
One Electron Energy	-8353.44759182	Eh
Two Electron Energy	3513.68649330	Eh
Potential Energy	-4095.18959808	Eh
Kinetic Energy	2044.53080460	Eh
Virial Ratio	2.00299726
Dispersion correction	-0.025402766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.35332	-18.28390	0.06942
y	13.23615	-13.27287	-0.03673
z	23.62179	-22.09268	1.52911
μ [Debye]			3.89181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65879348	Eh
Final Single Point Energy	-2050.68419625
Nuclear Repulsion	2789.10230504	Eh
Dispersion correction	-0.025402766	Eh

Report data

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