Cypermethrin_theta_CONF16_gas

Title:	Cypermethrin_theta_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457530
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_CONF16_gas
Cl	2.646609	0.243303	0.011369
Cl	4.601478	-0.984477	1.738497
O	-1.551379	-1.566580	-0.286308
O	-2.328893	-2.259879	1.692296
O	-0.892685	3.509569	0.430830
N	-2.978501	-0.763756	-3.153168
C	0.503751	-3.831203	0.080007
C	1.105953	-2.472904	0.272223
C	-0.127501	-2.868360	1.067344
C	-0.149546	-4.137763	-1.247373
C	1.162430	-5.044512	0.693513
C	2.379518	-2.258235	0.973275
C	-1.441895	-2.217140	0.888681
C	3.104393	-1.148019	0.907410
C	-2.788065	-0.928031	-0.551027
C	-2.875647	0.452286	0.054917
C	-2.879638	-0.843390	-2.011672
C	-1.786308	1.310492	-0.034074
C	-4.058572	0.863379	0.644788
C	-1.902435	2.604138	0.454796
C	-4.157371	2.155858	1.139999
C	-3.091060	3.028775	1.041431
C	0.143267	3.388899	-0.454279
C	1.428952	3.506461	0.049109
C	-0.072020	3.217999	-1.816201
C	2.509274	3.457150	-0.819613
C	1.016952	3.152961	-2.670797
C	2.309325	3.271916	-2.178901
H	0.914978	-1.778218	-0.536727
H	0.034400	-3.124904	2.107927
H	0.579986	-4.606721	-1.909352
H	-0.528707	-3.256745	-1.758170
H	-0.976001	-4.839397	-1.121405
H	1.990684	-5.389928	0.072565
H	0.443613	-5.861134	0.772356
H	1.547830	-4.863728	1.696378
H	2.771543	-3.055638	1.591762
H	-3.623311	-1.538409	-0.192435
H	-0.859093	0.971088	-0.478485
H	-4.896471	0.182984	0.722789
H	-5.076008	2.486535	1.605117
H	-3.163314	4.039872	1.419486
H	1.576769	3.638738	1.112601
H	-1.077782	3.135699	-2.207866
H	3.512328	3.550283	-0.425589
H	0.850172	3.014432	-3.730584
H	3.154389	3.222944	-2.851849

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	1.717042
Cl2	C14	1.720092
O3	C15	1.416762
O3	C13	1.347522
O4	C13	1.197660
O5	C20	1.356457
O5	C23	1.367909
N6	C17	1.148533
C7	C11	1.510750
C7	C8	1.498189
C7	C9	1.516700
C7	C10	1.510865
C8	H29	1.083264
C8	C12	1.469532
C8	C9	1.519872
C9	C13	1.477714
C9	H30	1.083900
C10	H33	1.091415
C10	H32	1.086678
C10	H31	1.091034
C11	H36	1.089474
C11	H35	1.090773
C11	H34	1.091281
C12	C14	1.327540
C12	H37	1.082618
C15	H38	1.094891
C15	C17	1.465958
C15	C16	1.510005
C16	C18	1.389639
C16	C19	1.384289
C18	C20	1.387804
C18	H39	1.082785
C19	H40	1.082172
C19	C21	1.387623
C20	C22	1.391864
C21	H41	1.081469
C21	C22	1.381564
C22	H42	1.081880
C23	C25	1.389384
C23	C24	1.385715
C24	H43	1.081833
C24	C26	1.387157
C25	C27	1.385794
C25	H44	1.082466
C26	C28	1.386346
C26	H45	1.081687
C27	C28	1.387926
C27	H46	1.081737
C28	H47	1.081384

Total SCF energy

	Value	Units
Total Energy	-2050.65820874	Eh
Nuclear Repulsion	2895.41270221	Eh
Electronic Energy	-4946.07091095	Eh
One Electron Energy	-8566.19174504	Eh
Two Electron Energy	3620.12083409	Eh
Potential Energy	-4095.20064105	Eh
Kinetic Energy	2044.54243231	Eh
Virial Ratio	2.00299127
Dispersion correction	-0.026860167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.19230	13.63098	0.43868
y	-12.20724	11.62202	-0.58522
z	-6.22823	6.72545	0.49723
μ [Debye]			2.24795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65820874	Eh
Final Single Point Energy	-2050.68506891
Nuclear Repulsion	2895.41270221	Eh
Dispersion correction	-0.026860167	Eh

Report data

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