Cypermethrin_theta_CONF175_gas

Title:	Cypermethrin_theta_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457537
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_theta_CONF175_gas
Cl	1.967534	-0.003963	-0.243543
Cl	4.282951	-1.213438	0.983575
O	-2.044592	-2.070120	-0.362912
O	-2.318445	-2.343417	1.838008
O	0.097529	2.452302	-0.765106
N	-4.009613	-1.054386	-2.821381
C	0.118940	-4.224927	-0.217072
C	0.732713	-2.864065	-0.130639
C	-0.384178	-3.255411	0.831022
C	-0.694763	-4.568872	-1.442741
C	0.863865	-5.419769	0.332608
C	2.084740	-2.614612	0.391771
C	-1.672200	-2.532724	0.846730
C	2.690649	-1.433002	0.374310
C	-3.106243	-1.125478	-0.371171
C	-2.614959	0.230559	0.073636
C	-3.598182	-1.092807	-1.749755
C	-1.516814	0.789537	-0.560664
C	-3.224521	0.884322	1.133387
C	-1.011706	2.005065	-0.122061
C	-2.725393	2.107850	1.548712
C	-1.619321	2.674623	0.934976
C	0.538648	3.730540	-0.537052
C	1.679457	3.919424	0.225802
C	-0.131931	4.807690	-1.098117
C	2.155743	5.207410	0.425444
C	0.351111	6.089745	-0.887958
C	1.492836	6.293580	-0.125438
H	0.421364	-2.180378	-0.911811
H	-0.072072	-3.487028	1.842756
H	-0.052565	-5.061393	-2.174611
H	-1.136501	-3.703397	-1.927880
H	-1.498976	-5.262700	-1.192623
H	1.601972	-5.779171	-0.386363
H	0.167476	-6.236013	0.528647
H	1.380709	-5.211352	1.269228
H	2.638765	-3.439189	0.822714
H	-3.927416	-1.455568	0.272801
H	-1.035621	0.289044	-1.392013
H	-4.067632	0.435581	1.641217
H	-3.190003	2.624817	2.377339
H	-1.233230	3.620948	1.288779
H	2.190367	3.064627	0.649813
H	-1.017534	4.640827	-1.698002
H	3.050025	5.359184	1.014900
H	-0.167269	6.932895	-1.324693
H	1.866898	7.295869	0.033576

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	1.716622
Cl2	C14	1.718964
O3	C15	1.421098
O3	C13	1.347558
O4	C13	1.198375
O5	C23	1.371308
O5	C20	1.357914
N6	C17	1.148536
C7	C11	1.511525
C7	C8	1.495371
C7	C9	1.513800
C7	C10	1.510852
C8	H29	1.083788
C8	C12	1.470754
C8	C9	1.524923
C9	C13	1.476998
C9	H30	1.083818
C10	H33	1.091199
C10	H32	1.086066
C10	H31	1.091159
C11	H36	1.089873
C11	H35	1.090708
C11	H34	1.091280
C12	C14	1.328018
C12	H37	1.082859
C15	C16	1.509321
C15	H38	1.094525
C15	C17	1.464092
C16	C18	1.385899
C16	C19	1.386378
C18	H39	1.083135
C18	C20	1.387449
C19	H40	1.081710
C19	C21	1.385151
C20	C22	1.390982
C21	C22	1.386109
C21	H41	1.081545
C22	H42	1.081561
C23	C25	1.387344
C23	C24	1.385305
C24	H43	1.082355
C24	C26	1.387665
C25	C27	1.386060
C25	H44	1.082589
C26	H45	1.081774
C26	C28	1.386608
C27	C28	1.387992
C27	H46	1.081830
C28	H47	1.081569

Total SCF energy

	Value	Units
Total Energy	-2050.65728722	Eh
Nuclear Repulsion	2870.65607530	Eh
Electronic Energy	-4921.31336252	Eh
One Electron Energy	-8516.76210071	Eh
Two Electron Energy	3595.44873819	Eh
Potential Energy	-4095.20008693	Eh
Kinetic Energy	2044.54279972	Eh
Virial Ratio	2.00299064
Dispersion correction	-0.026747248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.49618	12.24881	0.75263
y	-6.16098	6.23594	0.07496
z	-0.21224	1.08791	0.87567
μ [Debye]			2.94110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65728722	Eh
Final Single Point Energy	-2050.68403446
Nuclear Repulsion	2870.6560753	Eh
Dispersion correction	-0.026747248	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License