Cypermethrin_theta_CONF28_gas

Title:	Cypermethrin_theta_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457570
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_CONF28_gas
Cl	3.036891	-4.511481	1.042778
Cl	3.831303	-5.179566	-1.647668
O	-1.704946	-0.612006	-0.849442
O	-0.803020	-1.227936	1.112198
O	-1.352247	4.318861	0.164020
N	-4.799592	-1.633949	-1.509140
C	1.806449	-0.521864	-0.539140
C	1.690101	-1.995588	-0.279072
C	0.519686	-1.251780	-0.882190
C	1.868969	0.403608	0.650733
C	2.616684	-0.023009	-1.712243
C	2.405303	-2.990620	-1.088303
C	-0.697245	-1.057267	-0.069666
C	3.006978	-4.076749	-0.618381
C	-2.943213	-0.313316	-0.229447
C	-3.201566	1.181302	-0.217334
C	-3.976853	-1.050458	-0.960118
C	-2.131534	2.049680	-0.044445
C	-4.493860	1.680103	-0.307682
C	-2.362626	3.415786	0.044730
C	-4.708817	3.047718	-0.225478
C	-3.652171	3.921499	-0.043879
C	-0.234764	4.021392	0.890303
C	0.989373	4.403091	0.360075
C	-0.305173	3.421909	2.142160
C	2.147629	4.191897	1.093176
C	0.861657	3.206132	2.858335
C	2.090844	3.589913	2.341218
H	1.557367	-2.258094	0.764164
H	0.334844	-1.385262	-1.942268
H	1.463715	1.387046	0.404512
H	2.909328	0.550914	0.944391
H	1.334234	0.025226	1.518419
H	2.501888	-0.632606	-2.607606
H	3.678101	-0.000084	-1.460726
H	2.314143	0.992342	-1.971818
H	2.456480	-2.839680	-2.159463
H	-2.941116	-0.682434	0.802404
H	-1.116147	1.681422	0.012993
H	-5.335006	1.015151	-0.452976
H	-5.715447	3.435534	-0.302746
H	-3.814369	4.989036	0.020731
H	1.025321	4.873732	-0.613696
H	-1.260843	3.132142	2.559768
H	3.100181	4.496276	0.680009
H	0.804926	2.739934	3.832935
H	2.996546	3.421118	2.907505

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	1.717363
Cl2	C14	1.719055
O3	C13	1.349729
O3	C15	1.416656
O4	C13	1.198799
O5	C20	1.360382
O5	C23	1.365556
N6	C17	1.148384
C7	C8	1.501011
C7	C11	1.510466
C7	C10	1.508710
C7	C9	1.518624
C8	C12	1.468488
C8	H29	1.083914
C8	C9	1.512241
C9	H30	1.084320
C9	C13	1.476127
C10	H33	1.087195
C10	H31	1.091790
C10	H32	1.091000
C11	H35	1.091051
C11	H34	1.089248
C11	H36	1.090801
C12	C14	1.327598
C12	H37	1.082952
C15	H38	1.095887
C15	C16	1.516831
C15	C17	1.464811
C16	C19	1.388160
C16	C18	1.388863
C18	H39	1.081630
C18	C20	1.388381
C19	C21	1.386843
C19	H40	1.082034
C20	C22	1.387993
C21	C22	1.383102
C21	H41	1.081515
C22	H42	1.081720
C23	C25	1.389778
C23	C24	1.387569
C24	H43	1.082139
C24	C26	1.386938
C25	H44	1.082435
C25	C27	1.385987
C26	H45	1.081993
C26	C28	1.386801
C27	H46	1.081852
C27	C28	1.387659
C28	H47	1.081420

Total SCF energy

	Value	Units
Total Energy	-2050.66065186	Eh
Nuclear Repulsion	2789.84694077	Eh
Electronic Energy	-4840.50759263	Eh
One Electron Energy	-8354.51962282	Eh
Two Electron Energy	3514.01203019	Eh
Potential Energy	-4095.17836513	Eh
Kinetic Energy	2044.51771327	Eh
Virial Ratio	2.00300459
Dispersion correction	-0.026567471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.99217	5.02654	1.03437
y	36.37435	-34.78712	1.58722
z	3.37515	-3.10385	0.27130
μ [Debye]			4.86460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66065186	Eh
Final Single Point Energy	-2050.68721934
Nuclear Repulsion	2789.84694077	Eh
Dispersion correction	-0.026567471	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License