Cypermethrin_theta_CONF307_gas

Title:	Cypermethrin_theta_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421602
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF307_gas
Cl	2.299762	-3.889571	1.348682
Cl	2.935953	-6.484603	0.258086
O	-0.721949	-1.073317	0.535473
O	1.070555	-0.334346	-0.580097
O	-1.150469	4.667048	-0.912920
N	-2.333657	-0.093493	3.255785
C	0.370883	-2.826916	-2.398972
C	1.562370	-3.094740	-1.541351
C	0.299036	-2.579931	-0.899455
C	0.417270	-1.670056	-3.366576
C	-0.447617	-3.995810	-2.893206
C	2.028317	-4.468515	-1.251401
C	0.297377	-1.217527	-0.334115
C	2.376351	-4.890004	-0.042924
C	-0.867603	0.212356	1.114157
C	-1.520978	1.196070	0.171155
C	-1.692866	0.020392	2.309382
C	-1.010337	2.478940	0.073014
C	-2.631901	0.819496	-0.574550
C	-1.627540	3.402143	-0.763135
C	-3.218837	1.739389	-1.426759
C	-2.728428	3.033205	-1.520301
C	-0.772796	5.383594	0.188146
C	-1.461252	5.313088	1.393179
C	0.310058	6.238546	0.043792
C	-1.048657	6.101174	2.456614
C	0.703744	7.028262	1.112646
C	0.032578	6.959704	2.324573
H	2.355776	-2.354252	-1.611326
H	-0.296393	-3.296472	-0.345443
H	-0.581431	-1.263496	-3.534809
H	0.800457	-2.013138	-4.329083
H	1.054974	-0.857921	-3.026537
H	-0.032374	-4.392060	-3.822046
H	-1.472665	-3.684369	-3.098345
H	-0.488974	-4.813323	-2.172890
H	2.123923	-5.168134	-2.073539
H	0.103275	0.604027	1.436183
H	-0.131009	2.761711	0.639121
H	-3.036758	-0.180622	-0.492198
H	-4.081055	1.454003	-2.014306
H	-3.192830	3.758193	-2.175382
H	-2.314229	4.656198	1.505211
H	0.832026	6.283668	-0.902923
H	-1.585314	6.044387	3.394345
H	1.547188	7.695870	0.996427
H	0.346603	7.573096	3.157967

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	1.715605
Cl2	C14	1.716539
O3	C15	1.417408
O3	C13	1.347592
O4	C13	1.199300
O5	C20	1.360153
O5	C23	1.366902
N6	C17	1.148591
C7	C10	1.508885
C7	C8	1.492275
C7	C9	1.521419
C7	C11	1.510140
C8	C9	1.507671
C8	C12	1.479336
C8	H29	1.087526
C9	H30	1.083926
C9	C13	1.475045
C10	H33	1.087132
C10	H32	1.091310
C10	H31	1.091328
C11	H36	1.090364
C11	H35	1.090780
C11	H34	1.091872
C12	C14	1.326347
C12	H37	1.083752
C15	C16	1.511240
C15	C17	1.465084
C15	H38	1.095313
C16	C19	1.389976
C16	C18	1.384248
C18	C20	1.390104
C18	H39	1.083353
C19	H40	1.082094
C19	C21	1.384542
C20	C22	1.386135
C21	H41	1.081701
C21	C22	1.386799
C22	H42	1.081854
C23	C24	1.389621
C23	C25	1.387211
C24	C26	1.386437
C24	H43	1.082416
C25	H44	1.082015
C25	C27	1.386034
C26	H45	1.081926
C26	C28	1.386931
C27	H46	1.081945
C27	C28	1.387058
C28	H47	1.081391

Total SCF energy

	Value	Units
Total Energy	-2050.65915060	Eh
Nuclear Repulsion	2723.83851237	Eh
Electronic Energy	-4774.49766297	Eh
One Electron Energy	-8223.07274454	Eh
Two Electron Energy	3448.57508157	Eh
Potential Energy	-4095.20025476	Eh
Kinetic Energy	2044.54110416	Eh
Virial Ratio	2.00299238
Dispersion correction	-0.024294444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.76042	14.85070	0.09027
y	26.04510	-26.00161	0.04348
z	-19.43147	17.84194	-1.58952
μ [Debye]			4.04826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6591506	Eh
Final Single Point Energy	-2050.68344504
Nuclear Repulsion	2723.83851237	Eh
Dispersion correction	-0.024294444	Eh

Report data

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