Cypermethrin_CONF46_gas

Title:	Cypermethrin_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456713
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_CONF46_gas
Cl	-3.181227	-1.463526	1.818875
Cl	-4.975071	-0.816948	-0.352978
O	1.798579	-1.242337	-0.561280
O	1.978539	-2.540432	-2.378324
O	1.170555	3.681818	-0.356926
N	4.674466	-2.371595	0.720198
C	-0.598282	-3.119968	0.046881
C	-1.005539	-1.720235	-0.300008
C	-0.094523	-2.472776	-1.234558
C	0.318364	-3.341157	1.224482
C	-1.595934	-4.236403	-0.147109
C	-2.382304	-1.390045	-0.730220
C	1.320731	-2.116212	-1.472218
C	-3.385214	-1.254385	0.125351
C	3.135903	-0.798814	-0.694131
C	3.215536	0.645472	-0.243840
C	4.000509	-1.680334	0.098266
C	2.132084	1.477430	-0.497228
C	4.363981	1.152935	0.344901
C	2.194091	2.816057	-0.137058
C	4.420351	2.499510	0.677393
C	3.342760	3.334608	0.448060
C	-0.102328	3.191988	-0.486365
C	-0.704771	2.494824	0.554028
C	-0.788735	3.440921	-1.662629
C	-2.003761	2.038152	0.403012
C	-2.094701	2.988516	-1.796991
C	-2.703186	2.282070	-0.771801
H	-0.533342	-0.943192	0.294955
H	-0.544979	-2.873638	-2.136308
H	-0.280675	-3.525786	2.117385
H	0.963000	-2.491666	1.436175
H	0.953351	-4.214323	1.066416
H	-2.250794	-4.316451	0.721854
H	-1.079358	-5.189703	-0.266068
H	-2.227751	-4.088469	-1.022180
H	-2.587869	-1.222335	-1.780462
H	3.456235	-0.878985	-1.738812
H	1.238705	1.087201	-0.964639
H	5.210147	0.512204	0.555646
H	5.313935	2.897867	1.138525
H	3.379142	4.380821	0.720795
H	-0.161991	2.314312	1.473321
H	-0.303894	3.987609	-2.460663
H	-2.474009	1.493293	1.211153
H	-2.634125	3.185983	-2.713880
H	-3.717194	1.922708	-0.882733

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	1.718538
Cl2	C14	1.716914
O3	C13	1.349742
O3	C15	1.415202
O4	C13	1.197373
O5	C20	1.358495
O5	C23	1.370007
N6	C17	1.148416
C7	C11	1.509758
C7	C8	1.498480
C7	C10	1.508611
C7	C9	1.521419
C8	C12	1.479726
C8	H29	1.086622
C8	C9	1.506536
C9	C13	1.478704
C9	H30	1.084783
C10	H32	1.087200
C10	H33	1.091152
C10	H31	1.090968
C11	H34	1.091030
C11	H35	1.090772
C11	H36	1.089416
C12	H37	1.083232
C12	C14	1.325230
C15	H38	1.095627
C15	C17	1.467145
C15	C16	1.514947
C16	C18	1.389326
C16	C19	1.386745
C18	C20	1.387620
C18	H39	1.081146
C19	H40	1.082103
C19	C21	1.388162
C20	C22	1.389496
C21	H41	1.081584
C21	C22	1.382456
C22	H42	1.081790
C23	C24	1.389746
C23	C25	1.384456
C24	H43	1.082725
C24	C26	1.385182
C25	C27	1.388622
C25	H44	1.082034
C26	C28	1.388840
C26	H45	1.082172
C27	C28	1.385761
C27	H46	1.081969
C28	H47	1.081508

Total SCF energy

	Value	Units
Total Energy	-2050.65728910	Eh
Nuclear Repulsion	2913.37042643	Eh
Electronic Energy	-4964.02771554	Eh
One Electron Energy	-8601.47229063	Eh
Two Electron Energy	3637.44457510	Eh
Potential Energy	-4095.18837346	Eh
Kinetic Energy	2044.53108436	Eh
Virial Ratio	2.00299639
Dispersion correction	-0.029734149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05488	-14.13655	-1.08167
y	-2.64124	3.37191	0.73067
z	-2.52336	2.29854	-0.22481
μ [Debye]			3.36674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6572891	Eh
Final Single Point Energy	-2050.68702325
Nuclear Repulsion	2913.37042643	Eh
Dispersion correction	-0.029734149	Eh

Report data

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