Cypermethrin_theta_CONF70_gas

Title:	Cypermethrin_theta_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421557
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_CONF70_gas
Cl	2.005760	-5.343892	0.625435
Cl	4.289991	-4.877424	-1.071991
O	-1.215298	-0.176948	-1.510974
O	-1.556248	-1.766703	0.028447
O	-1.210603	3.665733	1.826151
N	-3.115436	1.646593	-3.514539
C	1.422520	-0.899181	0.661493
C	1.366291	-2.300617	0.118510
C	0.673455	-1.185588	-0.626836
C	0.667926	-0.607783	1.936607
C	2.681707	-0.077519	0.526445
C	2.537079	-2.948604	-0.486235
C	-0.801478	-1.122754	-0.642956
C	2.887344	-4.219043	-0.326499
C	-2.574461	0.213251	-1.398226
C	-2.814161	1.024498	-0.144273
C	-2.858343	1.013385	-2.591764
C	-1.881965	1.989544	0.220401
C	-3.941835	0.802511	0.624347
C	-2.087188	2.731652	1.374086
C	-4.141461	1.560981	1.770504
C	-3.223040	2.520391	2.151029
C	-0.212537	4.101760	0.994380
C	1.096956	3.761108	1.291626
C	-0.509448	4.894883	-0.105209
C	2.121295	4.223500	0.476758
C	0.520768	5.344087	-0.915894
C	1.836919	5.008849	-0.630009
H	0.695260	-2.962098	0.654041
H	1.150376	-0.813397	-1.526888
H	0.321977	0.427691	1.955186
H	1.329573	-0.753436	2.791748
H	-0.197939	-1.249611	2.077665
H	2.442815	0.984782	0.598841
H	3.194908	-0.224956	-0.422957
H	3.384868	-0.319826	1.324629
H	3.180778	-2.351522	-1.120172
H	-3.236135	-0.659253	-1.407521
H	-1.003449	2.152598	-0.390720
H	-4.654651	0.038302	0.343723
H	-5.019156	1.394291	2.380165
H	-3.371011	3.107256	3.047869
H	1.308380	3.149575	2.159481
H	-1.536903	5.155806	-0.324427
H	3.145944	3.965337	0.709396
H	0.291714	5.961173	-1.774294
H	2.637149	5.363779	-1.265017

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	1.717165
Cl2	C14	1.719489
O3	C15	1.418553
O3	C13	1.348796
O4	C13	1.197969
O5	C20	1.358408
O5	C23	1.370437
N6	C17	1.148287
C7	C10	1.510047
C7	C8	1.504000
C7	C9	1.517537
C7	C11	1.509609
C8	H29	1.083805
C8	C12	1.468451
C8	C9	1.509587
C9	H30	1.084469
C9	C13	1.476359
C10	H31	1.091894
C10	H32	1.090989
C10	H33	1.086997
C11	H34	1.091235
C11	H36	1.090984
C11	H35	1.089255
C12	C14	1.327485
C12	H37	1.082927
C15	C16	1.512606
C15	C17	1.464697
C15	H38	1.095063
C16	C19	1.382644
C16	C18	1.390428
C18	C20	1.387022
C18	H39	1.082518
C19	C21	1.388814
C19	H40	1.082068
C20	C22	1.392276
C21	C22	1.381580
C21	H41	1.081582
C22	H42	1.081956
C23	C25	1.387911
C23	C24	1.385341
C24	H43	1.082518
C24	C26	1.388195
C25	H44	1.082498
C25	C27	1.385763
C26	C28	1.386570
C26	H45	1.081977
C27	C28	1.387937
C27	H46	1.081717
C28	H47	1.081471

Total SCF energy

	Value	Units
Total Energy	-2050.65991901	Eh
Nuclear Repulsion	2806.47972463	Eh
Electronic Energy	-4857.13964364	Eh
One Electron Energy	-8387.96677359	Eh
Two Electron Energy	3530.82712995	Eh
Potential Energy	-4095.19593818	Eh
Kinetic Energy	2044.53601918	Eh
Virial Ratio	2.00299525
Dispersion correction	-0.026756180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.91970	6.61096	0.69126
y	33.97035	-33.29491	0.67544
z	9.72679	-8.78189	0.94489
μ [Debye]			3.43554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65991901	Eh
Final Single Point Energy	-2050.68667519
Nuclear Repulsion	2806.47972463	Eh
Dispersion correction	-0.026756180	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License