Cypermethrin_beta_CONF8_gas

Title:	Cypermethrin_beta_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457140
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_beta_CONF8_gas
Cl	-3.636598	-0.480193	2.408727
Cl	-4.960405	0.416750	0.006567
O	1.841975	-1.673691	-0.979708
O	1.345685	-1.875344	1.192819
O	2.044645	3.324419	-0.343899
N	4.587718	-1.884030	-2.809878
C	-1.269493	-3.178425	0.019348
C	-1.552914	-1.771232	0.459967
C	-0.384295	-2.043743	-0.460055
C	-0.779897	-4.158856	1.056742
C	-2.148040	-3.816306	-1.030146
C	-2.705457	-1.018710	-0.055902
C	0.989947	-1.858689	0.048732
C	-3.641553	-0.447939	0.690549
C	3.197416	-1.441826	-0.642237
C	3.450377	-0.037125	-0.138151
C	3.958696	-1.691258	-1.868745
C	2.608476	0.999045	-0.504058
C	4.550827	0.203375	0.672305
C	2.852355	2.278819	-0.021469
C	4.806485	1.491525	1.112813
C	3.955569	2.533054	0.779246
C	0.688871	3.138851	-0.332071
C	0.055658	2.427629	0.680841
C	-0.047317	3.728609	-1.347755
C	-1.324576	2.306810	0.664086
C	-1.429211	3.606228	-1.346460
C	-2.073171	2.891999	-0.347657
H	-1.276680	-1.557645	1.486586
H	-0.511450	-1.772511	-1.502264
H	-1.635284	-4.657864	1.514596
H	-0.205687	-3.690315	1.851640
H	-0.156685	-4.928913	0.598676
H	-1.626378	-4.648442	-1.504685
H	-2.443467	-3.126210	-1.819332
H	-3.059692	-4.208173	-0.576734
H	-2.814071	-0.914221	-1.128253
H	3.534092	-2.159128	0.114732
H	1.758248	0.823312	-1.150429
H	5.204858	-0.609193	0.962834
H	5.663586	1.684005	1.743752
H	4.134949	3.537063	1.139822
H	0.630628	1.974085	1.478178
H	0.462396	4.280810	-2.126252
H	-1.816738	1.758354	1.456245
H	-2.003388	4.068715	-2.138450
H	-3.149690	2.791667	-0.353441

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	1.718488
Cl2	C14	1.718979
O3	C15	1.415934
O3	C13	1.348282
O4	C13	1.198233
O5	C23	1.368466
O5	C20	1.360013
N6	C17	1.148286
C7	C9	1.516874
C7	C10	1.509018
C7	C8	1.501554
C7	C11	1.510025
C8	H29	1.084376
C8	C9	1.512076
C8	C12	1.469954
C9	H30	1.084405
C9	C13	1.477041
C10	H33	1.091424
C10	H32	1.086789
C10	H31	1.091021
C11	H34	1.090765
C11	H35	1.089185
C11	H36	1.090987
C12	C14	1.326365
C12	H37	1.082890
C15	C16	1.513696
C15	C17	1.464952
C15	H38	1.095844
C16	C18	1.384317
C16	C19	1.387685
C18	C20	1.389313
C18	H39	1.082389
C19	H40	1.082788
C19	C21	1.385185
C20	C22	1.386673
C21	H41	1.081552
C21	C22	1.385679
C22	H42	1.081770
C23	C24	1.390247
C23	C25	1.386146
C24	H43	1.082607
C24	C26	1.385613
C25	H44	1.082031
C25	C27	1.387303
C26	H45	1.081916
C26	C28	1.387971
C27	C28	1.386512
C27	H46	1.082045
C28	H47	1.081200

Total SCF energy

	Value	Units
Total Energy	-2050.66042377	Eh
Nuclear Repulsion	2884.28323143	Eh
Electronic Energy	-4934.94365520	Eh
One Electron Energy	-8543.53735567	Eh
Two Electron Energy	3608.59370047	Eh
Potential Energy	-4095.20039789	Eh
Kinetic Energy	2044.53997412	Eh
Virial Ratio	2.00299356
Dispersion correction	-0.027852168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.95524	-12.79062	-0.83538
y	-10.80265	10.42332	-0.37933
z	-3.99160	4.54287	0.55127
μ [Debye]			2.72062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66042377	Eh
Final Single Point Energy	-2050.68827594
Nuclear Repulsion	2884.28323143	Eh
Dispersion correction	-0.027852168	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License