Cypermethrin_CONF158_gas

Title:	Cypermethrin_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456627
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_CONF158_gas
Cl	-4.070317	-3.952061	-0.592819
Cl	-2.855450	-6.473542	0.101598
O	1.509153	-0.939714	-0.175048
O	-0.565108	-0.115946	-0.358110
O	1.135578	4.691104	0.695622
N	4.112751	-0.759108	-2.209374
C	-1.135921	-1.989468	2.082340
C	-1.569893	-2.675053	0.821034
C	-0.168328	-2.101631	0.921069
C	-1.786428	-0.672018	2.427235
C	-0.800423	-2.815239	3.302076
C	-1.735243	-4.131788	0.734789
C	0.187364	-0.945439	0.074260
C	-2.752436	-4.758656	0.155651
C	2.010472	0.145872	-0.948702
C	2.356846	1.325791	-0.073991
C	3.188366	-0.373643	-1.647154
C	1.573528	2.468983	-0.136873
C	3.423688	1.247656	0.812954
C	1.876075	3.552033	0.681305
C	3.704758	2.327445	1.632599
C	2.941543	3.482050	1.567841
C	0.516146	5.110763	-0.450525
C	1.224264	5.279785	-1.633534
C	-0.833492	5.416863	-0.383472
C	0.564801	5.755691	-2.755459
C	-1.479517	5.900464	-1.511593
C	-0.786596	6.066899	-2.700652
H	-2.246122	-2.093580	0.204572
H	0.636850	-2.814429	1.059008
H	-1.110009	-0.048182	3.013865
H	-2.674764	-0.857446	3.033213
H	-2.092054	-0.104494	1.552731
H	-1.711647	-3.106899	3.826460
H	-0.188715	-2.233666	3.992932
H	-0.247930	-3.724908	3.069188
H	-0.968984	-4.761031	1.171460
H	1.279548	0.446649	-1.705362
H	0.726489	2.508281	-0.810094
H	4.038751	0.357874	0.856975
H	4.537017	2.277874	2.321685
H	3.165318	4.331741	2.199213
H	2.281084	5.048581	-1.676935
H	-1.366953	5.281434	0.548061
H	1.115198	5.889887	-3.677225
H	-2.532859	6.141280	-1.458487
H	-1.294453	6.440338	-3.579387

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	1.716861
Cl2	C14	1.718827
O3	C15	1.424204
O3	C13	1.345107
O4	C13	1.200507
O5	C23	1.368745
O5	C20	1.358684
N6	C17	1.148548
C7	C9	1.515707
C7	C10	1.509234
C7	C8	1.499750
C7	C11	1.510699
C8	C9	1.517631
C8	H29	1.084169
C8	C12	1.468624
C9	C13	1.476612
C9	H30	1.084168
C10	H31	1.091260
C10	H33	1.086392
C10	H32	1.091207
C11	H35	1.090732
C11	H36	1.089488
C11	H34	1.091042
C12	C14	1.327797
C12	H37	1.083412
C15	C16	1.509074
C15	C17	1.464638
C15	H38	1.094190
C16	C19	1.389578
C16	C18	1.387238
C18	C20	1.390664
C18	H39	1.082703
C19	C21	1.384472
C19	H40	1.082567
C20	C22	1.387828
C21	C22	1.385570
C21	H41	1.081643
C22	H42	1.081980
C23	C24	1.389068
C23	C25	1.385538
C24	H43	1.082685
C24	C26	1.385674
C25	C27	1.387038
C25	H44	1.081978
C26	H45	1.081942
C26	C28	1.387850
C27	H46	1.081823
C27	C28	1.386254
C28	H47	1.081458

Total SCF energy

	Value	Units
Total Energy	-2050.66192105	Eh
Nuclear Repulsion	2693.33578591	Eh
Electronic Energy	-4743.99770696	Eh
One Electron Energy	-8161.94356843	Eh
Two Electron Energy	3417.94586147	Eh
Potential Energy	-4095.18976474	Eh
Kinetic Energy	2044.52784368	Eh
Virial Ratio	2.00300024
Dispersion correction	-0.022995542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.59529	-12.05326	-0.45797
y	30.79958	-30.07324	0.72634
z	13.58435	-12.38460	1.19974
μ [Debye]			3.75007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66192105	Eh
Final Single Point Energy	-2050.68491659
Nuclear Repulsion	2693.33578591	Eh
Dispersion correction	-0.022995542	Eh

Report data

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