Cypermethrin_theta_CONF63_gas

Title:	Cypermethrin_theta_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421563
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_CONF63_gas
Cl	4.465738	-3.241949	-0.129082
Cl	3.643366	-5.989549	0.187863
O	-1.745013	-1.199079	0.622997
O	0.228316	-0.160429	0.445392
O	-1.787843	4.548278	-0.587360
N	-4.539992	-0.729185	2.323704
C	0.573260	-2.346905	-1.816959
C	1.419514	-2.671213	-0.619070
C	-0.049735	-2.373121	-0.433399
C	0.818276	-1.035797	-2.523037
C	0.154945	-3.453956	-2.754649
C	1.905192	-4.033811	-0.354613
C	-0.455253	-1.125611	0.246339
C	3.169627	-4.369058	-0.129895
C	-2.301138	-0.015267	1.180897
C	-2.554983	1.036319	0.126462
C	-3.552509	-0.432125	1.818108
C	-2.024055	2.306026	0.294968
C	-3.302426	0.720854	-0.999345
C	-2.241925	3.273774	-0.678169
C	-3.511256	1.694595	-1.963321
C	-2.983314	2.964951	-1.812757
C	-0.820094	4.883179	0.321347
C	-1.121911	5.855801	1.260767
C	0.444832	4.312673	0.269243
C	-0.142348	6.270563	2.151087
C	1.411252	4.727685	1.171795
C	1.123772	5.707070	2.112424
H	2.083585	-1.872522	-0.308078
H	-0.703518	-3.217175	-0.242446
H	1.185383	-0.255852	-1.861048
H	-0.096819	-0.672739	-2.994269
H	1.560169	-1.179699	-3.309623
H	0.957317	-3.681655	-3.457834
H	-0.718288	-3.149274	-3.333042
H	-0.103267	-4.378853	-2.240475
H	1.182485	-4.840322	-0.333159
H	-1.645167	0.389362	1.958867
H	-1.436236	2.529237	1.175816
H	-3.722484	-0.268814	-1.123898
H	-4.093254	1.462999	-2.845246
H	-3.144726	3.725970	-2.564720
H	-2.113192	6.288924	1.283177
H	0.671638	3.551611	-0.466568
H	-0.374751	7.035261	2.880287
H	2.397096	4.283846	1.134285
H	1.884650	6.030824	2.809562

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	1.717638
Cl2	C14	1.717961
O3	C13	1.345641
O3	C15	1.421949
O4	C13	1.199360
O5	C20	1.356023
O5	C23	1.369104
N6	C17	1.148475
C7	C9	1.517580
C7	C8	1.502085
C7	C11	1.509905
C7	C10	1.509166
C8	H29	1.084257
C8	C9	1.510637
C8	C12	1.470542
C9	C13	1.477420
C9	H30	1.084584
C10	H31	1.086881
C10	H33	1.090794
C10	H32	1.091453
C11	H36	1.089258
C11	H34	1.090925
C11	H35	1.090828
C12	C14	1.327285
C12	H37	1.083155
C15	H38	1.095107
C15	C17	1.464834
C15	C16	1.510663
C16	C19	1.387671
C16	C18	1.386519
C18	H39	1.082242
C18	C20	1.389604
C19	H40	1.082315
C19	C21	1.386013
C20	C22	1.390079
C21	H41	1.081735
C21	C22	1.383906
C22	H42	1.081967
C23	C24	1.385495
C23	C25	1.388607
C24	C26	1.387170
C24	H43	1.082005
C25	C27	1.385930
C25	H44	1.082624
C26	C28	1.386391
C26	H45	1.081900
C27	H46	1.081799
C27	C28	1.388028
C28	H47	1.081551

Total SCF energy

	Value	Units
Total Energy	-2050.66098620	Eh
Nuclear Repulsion	2719.72469704	Eh
Electronic Energy	-4770.38568324	Eh
One Electron Energy	-8214.64271121	Eh
Two Electron Energy	3444.25702797	Eh
Potential Energy	-4095.19204854	Eh
Kinetic Energy	2044.53106234	Eh
Virial Ratio	2.00299821
Dispersion correction	-0.023916382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.66043	17.26394	0.60351
y	23.90997	-23.54369	0.36629
z	-12.70481	11.63987	-1.06494
μ [Debye]			3.24762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6609862	Eh
Final Single Point Energy	-2050.68490259
Nuclear Repulsion	2719.72469704	Eh
Dispersion correction	-0.023916382	Eh

Report data

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