Cypermethrin_beta_CONF54_gas

Title:	Cypermethrin_beta_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457124
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_CONF54_gas
Cl	-0.761437	0.044957	-2.049904
Cl	-3.054086	-0.511625	-3.720307
O	1.570886	-2.130797	0.090875
O	0.306880	-1.270750	1.726353
O	1.440107	3.442670	0.754200
N	4.845005	-2.499664	-0.270177
C	-1.930770	-3.176333	0.636675
C	-2.031842	-1.839686	-0.012716
C	-0.701491	-2.569083	-0.011413
C	-2.052882	-3.267116	2.137941
C	-2.500354	-4.374409	-0.085980
C	-2.723815	-1.611083	-1.299094
C	0.402414	-1.928774	0.726255
C	-2.246179	-0.799446	-2.234280
C	2.655550	-1.296410	0.490973
C	2.509945	0.065362	-0.144664
C	3.872875	-1.982813	0.056146
C	2.079986	1.131186	0.630064
C	2.712689	0.225854	-1.511158
C	1.840055	2.362153	0.030469
C	2.486348	1.460982	-2.093426
C	2.039922	2.530301	-1.330606
C	0.447469	3.292889	1.683380
C	-0.665805	2.494215	1.452476
C	0.567687	4.013419	2.862287
C	-1.655680	2.418559	2.419612
C	-0.435379	3.934456	3.815793
C	-1.548079	3.134705	3.602421
H	-2.064612	-0.997503	0.675082
H	-0.407467	-3.018649	-0.952495
H	-1.496731	-4.125090	2.518667
H	-3.100126	-3.406016	2.411866
H	-1.688065	-2.379256	2.647209
H	-3.565653	-4.480854	0.127494
H	-2.005325	-5.288961	0.242500
H	-2.382996	-4.307411	-1.168008
H	-3.671893	-2.100715	-1.487941
H	2.694809	-1.204625	1.580595
H	1.909648	1.000535	1.691170
H	3.049583	-0.605012	-2.117742
H	2.645538	1.593306	-3.154938
H	1.848197	3.494278	-1.782835
H	-0.763883	1.935037	0.530528
H	1.440854	4.631752	3.023648
H	-2.521472	1.794434	2.241155
H	-0.339529	4.497411	4.734738
H	-2.325457	3.070086	4.351479

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	1.717984
Cl2	C14	1.715760
O3	C15	1.425755
O3	C13	1.345306
O4	C13	1.200966
O5	C23	1.367896
O5	C20	1.360611
N6	C17	1.148329
C7	C8	1.489480
C7	C10	1.508957
C7	C11	1.510643
C7	C9	1.516541
C8	H29	1.087847
C8	C12	1.478464
C8	C9	1.517187
C9	H30	1.083603
C9	C13	1.474027
C10	H32	1.091352
C10	H33	1.086619
C10	H31	1.091043
C11	H35	1.090577
C11	H36	1.090434
C11	H34	1.091679
C12	C14	1.327201
C12	H37	1.083630
C15	C17	1.463593
C15	H38	1.094185
C15	C16	1.509854
C16	C19	1.390744
C16	C18	1.386019
C18	H39	1.082604
C18	C20	1.390094
C19	H40	1.082488
C19	C21	1.384127
C20	C22	1.385910
C21	C22	1.387312
C21	H41	1.081508
C22	H42	1.081906
C23	C25	1.386881
C23	C24	1.389452
C24	C26	1.385976
C24	H43	1.082722
C25	C27	1.386200
C25	H44	1.082032
C26	C28	1.386896
C26	H45	1.082116
C27	H46	1.081927
C27	C28	1.386806
C28	H47	1.081471

Total SCF energy

	Value	Units
Total Energy	-2050.65839456	Eh
Nuclear Repulsion	2942.03942839	Eh
Electronic Energy	-4992.69782295	Eh
One Electron Energy	-8659.40972238	Eh
Two Electron Energy	3666.71189942	Eh
Potential Energy	-4095.20213994	Eh
Kinetic Energy	2044.54374538	Eh
Virial Ratio	2.00299072
Dispersion correction	-0.028683431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13680	5.36701	-1.76979
y	-8.29987	8.18755	-0.11233
z	23.22548	-22.94453	0.28095
μ [Debye]			4.56372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65839456	Eh
Final Single Point Energy	-2050.68707799
Nuclear Repulsion	2942.03942839	Eh
Dispersion correction	-0.028683431	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License