Cypermethrin_theta_CONF305_gas

Title:	Cypermethrin_theta_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421603
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_CONF305_gas
Cl	1.461012	-3.679962	-2.594905
Cl	3.563787	-5.524729	-1.884996
O	-0.408192	-0.548118	-0.735738
O	-1.802560	-2.221330	-0.223760
O	-1.554630	3.811913	2.115317
N	-0.565122	1.825099	-3.046454
C	0.567737	-3.132568	1.616854
C	0.555164	-3.922159	0.351394
C	0.528932	-2.414210	0.276207
C	-0.645801	-3.167255	2.512744
C	1.867891	-3.002122	2.374263
C	1.744324	-4.664786	-0.120413
C	-0.692912	-1.761472	-0.231609
C	2.195713	-4.625977	-1.366777
C	-1.511238	0.207361	-1.226015
C	-2.185219	0.977832	-0.117859
C	-0.963330	1.105800	-2.244540
C	-1.527571	2.057103	0.460500
C	-3.432644	0.582696	0.339329
C	-2.139162	2.758399	1.489073
C	-4.027725	1.283635	1.378687
C	-3.392483	2.370435	1.951288
C	-0.644332	4.586547	1.447031
C	0.564142	4.844872	2.073613
C	-0.933254	5.141790	0.206879
C	1.491636	5.669024	1.453160
C	0.007174	5.952934	-0.407523
C	1.220935	6.219760	0.210209
H	-0.395462	-4.392890	0.112007
H	1.452295	-1.923913	-0.008519
H	-1.572707	-3.327801	1.968649
H	-0.741279	-2.235170	3.071913
H	-0.540677	-3.976522	3.237460
H	2.009502	-3.852795	3.043866
H	1.863820	-2.099381	2.986270
H	2.734784	-2.950427	1.715291
H	2.265731	-5.305769	0.581089
H	-2.237743	-0.449052	-1.714594
H	-0.550416	2.355422	0.099770
H	-3.930493	-0.269565	-0.102605
H	-5.001585	0.984181	1.741818
H	-3.857658	2.926801	2.754301
H	0.769051	4.406422	3.041292
H	-1.880636	4.942120	-0.277430
H	2.434512	5.872238	1.943152
H	-0.214403	6.379985	-1.376398
H	1.949520	6.854467	-0.275274

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	1.715526
Cl2	C14	1.716954
O3	C15	1.424019
O3	C13	1.344410
O4	C13	1.201187
O5	C20	1.357848
O5	C23	1.369418
N6	C17	1.148489
C7	C9	1.521472
C7	C8	1.491644
C7	C11	1.510326
C7	C10	1.508806
C8	C9	1.510050
C8	C12	1.479256
C8	H29	1.087467
C9	H30	1.083540
C9	C13	1.475414
C10	H33	1.091411
C10	H31	1.086724
C10	H32	1.091132
C11	H34	1.091818
C11	H36	1.090147
C11	H35	1.090647
C12	C14	1.326153
C12	H37	1.083896
C15	C17	1.464510
C15	C16	1.508604
C15	H38	1.094256
C16	C19	1.386082
C16	C18	1.389901
C18	H39	1.083491
C18	C20	1.387019
C19	H40	1.081438
C19	C21	1.387697
C20	C22	1.391033
C21	C22	1.382946
C21	H41	1.081638
C22	H42	1.082017
C23	C25	1.389154
C23	C24	1.385549
C24	C26	1.387240
C24	H43	1.081956
C25	H44	1.082569
C25	C27	1.385586
C26	C28	1.386188
C26	H45	1.081852
C27	C28	1.387806
C27	H46	1.081752
C28	H47	1.081380

Total SCF energy

	Value	Units
Total Energy	-2050.66021535	Eh
Nuclear Repulsion	2752.08848344	Eh
Electronic Energy	-4802.74869879	Eh
One Electron Energy	-8279.83250372	Eh
Two Electron Energy	3477.08380493	Eh
Potential Energy	-4095.20306318	Eh
Kinetic Energy	2044.54284783	Eh
Virial Ratio	2.00299205
Dispersion correction	-0.024399998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.74820	10.69798	-0.05021
y	18.81612	-19.23315	-0.41703
z	27.56413	-25.99492	1.56921
μ [Debye]			4.12904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66021535	Eh
Final Single Point Energy	-2050.68461534
Nuclear Repulsion	2752.08848344	Eh
Dispersion correction	-0.024399998	Eh

Report data

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