Cypermethrin_theta_CONF56_gas

Title:	Cypermethrin_theta_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457610
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_CONF56_gas
Cl	4.487851	-3.155830	-0.045082
Cl	3.691009	-5.917244	0.213291
O	-1.801601	-1.227292	0.558512
O	0.155888	-0.142758	0.507993
O	-1.855391	4.515589	-0.514986
N	-4.667594	-0.931159	2.161633
C	0.639610	-2.267554	-1.795053
C	1.444828	-2.608684	-0.573255
C	-0.034610	-2.338227	-0.437940
C	0.889495	-0.933334	-2.454828
C	0.269821	-3.354451	-2.775128
C	1.940341	-3.970889	-0.323506
C	-0.497228	-1.115335	0.250152
C	3.204814	-4.296365	-0.084999
C	-2.417617	-0.083783	1.138101
C	-2.667762	0.997932	0.114210
C	-3.675351	-0.570852	1.709453
C	-2.121376	2.256344	0.311747
C	-3.421735	0.719644	-1.017697
C	-2.325712	3.249313	-0.639098
C	-3.623007	1.719386	-1.955658
C	-3.075699	2.978526	-1.776945
C	-0.808593	4.801986	0.318423
C	-0.968488	5.857046	1.203145
C	0.394841	4.111407	0.247896
C	0.088048	6.228000	2.021272
C	1.438209	4.484559	1.080616
C	1.291948	5.542081	1.967248
H	2.085538	-1.808647	-0.219571
H	-0.679092	-3.198654	-0.293769
H	-0.019265	-0.558723	-2.929744
H	1.646169	-1.047802	-3.232274
H	1.241375	-0.174718	-1.759992
H	-0.601006	-3.054913	-3.360001
H	0.027906	-4.301611	-2.294474
H	1.090753	-3.538445	-3.469648
H	1.226176	-4.785348	-0.328096
H	-1.804988	0.311731	1.954979
H	-1.531062	2.452417	1.197281
H	-3.854549	-0.261489	-1.164882
H	-4.212563	1.517764	-2.839896
H	-3.229437	3.759521	-2.509839
H	-1.912772	6.384131	1.240830
H	0.517196	3.287093	-0.443271
H	-0.036347	7.054454	2.708402
H	2.374103	3.944277	1.029997
H	2.111916	5.829855	2.611120

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	1.717148
Cl2	C14	1.718316
O3	C13	1.344994
O3	C15	1.422326
O4	C13	1.199562
O5	C20	1.356488
O5	C23	1.368349
N6	C17	1.148405
C7	C9	1.517011
C7	C8	1.502510
C7	C11	1.509515
C7	C10	1.509268
C8	C9	1.510031
C8	H29	1.084279
C8	C12	1.470888
C9	C13	1.477481
C9	H30	1.084655
C10	H32	1.090908
C10	H33	1.087251
C10	H31	1.091661
C11	H35	1.089341
C11	H36	1.090936
C11	H34	1.090935
C12	H37	1.083234
C12	C14	1.327295
C15	H38	1.095005
C15	C17	1.464778
C15	C16	1.510309
C16	C19	1.388212
C16	C18	1.386059
C18	H39	1.082167
C18	C20	1.389909
C19	H40	1.082411
C19	C21	1.385556
C20	C22	1.389425
C21	H41	1.081714
C21	C22	1.384528
C22	H42	1.081999
C23	C24	1.386164
C23	C25	1.389290
C24	H43	1.082086
C24	C26	1.386797
C25	H44	1.082671
C25	C27	1.386103
C26	C28	1.386643
C26	H45	1.081965
C27	H46	1.081834
C27	C28	1.387754
C28	H47	1.081542

Total SCF energy

	Value	Units
Total Energy	-2050.66104668	Eh
Nuclear Repulsion	2724.65547970	Eh
Electronic Energy	-4775.31652639	Eh
One Electron Energy	-8224.45966499	Eh
Two Electron Energy	3449.14313861	Eh
Potential Energy	-4095.18905451	Eh
Kinetic Energy	2044.52800782	Eh
Virial Ratio	2.00299973
Dispersion correction	-0.024006319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06673	16.69575	0.62901
y	23.86064	-23.48953	0.37110
z	-13.04073	11.96496	-1.07577
μ [Debye]			3.30498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66104668	Eh
Final Single Point Energy	-2050.685053
Nuclear Repulsion	2724.6554797	Eh
Dispersion correction	-0.024006319	Eh

Report data

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