Cypermethrin_beta_CONF268_gas

Title:	Cypermethrin_beta_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457075
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_CONF268_gas
Cl	-3.726963	-1.101423	-2.071719
Cl	-4.808575	-3.751315	-1.712060
O	1.176360	-1.105950	-0.628328
O	2.121290	-2.848356	0.409559
O	2.382510	3.561500	1.672985
N	2.148079	0.739898	-3.184486
C	-1.154142	-1.727290	1.327889
C	-1.481252	-2.033937	-0.106811
C	-0.230495	-2.612933	0.514691
C	-0.764472	-0.311753	1.679149
C	-1.921575	-2.414495	2.432060
C	-2.577723	-2.939839	-0.481817
C	1.139890	-2.226305	0.112908
C	-3.568191	-2.632465	-1.310322
C	2.463817	-0.592770	-0.960105
C	2.997814	0.288715	0.141983
C	2.278199	0.149499	-2.208229
C	2.418237	1.533885	0.362168
C	4.026947	-0.164977	0.951169
C	2.877131	2.326412	1.403617
C	4.486913	0.644852	1.981070
C	3.917209	1.882000	2.214783
C	1.145471	3.901455	1.189906
C	1.054384	4.895302	0.230193
C	0.006062	3.280571	1.682899
C	-0.195822	5.275085	-0.237642
C	-1.236019	3.661518	1.201195
C	-1.341344	4.657533	0.240228
H	-1.320407	-1.208338	-0.789596
H	-0.266341	-3.661765	0.788908
H	-0.044400	-0.298142	2.499882
H	-1.650561	0.236286	2.004277
H	-0.332862	0.237386	0.846739
H	-2.867440	-1.902486	2.615372
H	-1.347069	-2.397577	3.359224
H	-2.149610	-3.456191	2.210141
H	-2.588585	-3.937850	-0.061289
H	3.163130	-1.411406	-1.153486
H	1.626934	1.887893	-0.287813
H	4.460545	-1.142068	0.787133
H	5.293479	0.302233	2.615016
H	4.270836	2.514057	3.018615
H	1.954654	5.366145	-0.141928
H	0.092136	2.511221	2.439906
H	-0.270590	6.052136	-0.986468
H	-2.126565	3.179184	1.582030
H	-2.313246	4.951966	-0.131596

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	1.717272
Cl2	C14	1.718072
O3	C13	1.343859
O3	C15	1.425123
O4	C13	1.199206
O5	C20	1.357443
O5	C23	1.370839
N6	C17	1.148294
C7	C10	1.509626
C7	C9	1.516172
C7	C11	1.510099
C7	C8	1.503129
C8	C9	1.511917
C8	C12	1.470897
C8	H29	1.083365
C9	H30	1.084679
C9	C13	1.479482
C10	H31	1.091921
C10	H33	1.086622
C10	H32	1.091425
C11	H35	1.090860
C11	H34	1.091062
C11	H36	1.089210
C12	H37	1.083046
C12	C14	1.327376
C15	C16	1.508896
C15	C17	1.463978
C15	H38	1.093892
C16	C19	1.385544
C16	C18	1.390985
C18	C20	1.386830
C18	H39	1.083493
C19	H40	1.081491
C19	C21	1.388556
C20	C22	1.391853
C21	H41	1.081584
C21	C22	1.381926
C22	H42	1.081986
C23	C24	1.384586
C23	C25	1.388089
C24	H43	1.081967
C24	C26	1.387847
C25	H44	1.082759
C25	C27	1.385613
C26	C28	1.386344
C26	H45	1.081730
C27	C28	1.388019
C27	H46	1.082014
C28	H47	1.081452

Total SCF energy

	Value	Units
Total Energy	-2050.65841808	Eh
Nuclear Repulsion	2824.51901128	Eh
Electronic Energy	-4875.17742936	Eh
One Electron Energy	-8424.09501407	Eh
Two Electron Energy	3548.91758471	Eh
Potential Energy	-4095.19961630	Eh
Kinetic Energy	2044.54119823	Eh
Virial Ratio	2.00299198
Dispersion correction	-0.026835531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.12576	-15.40075	-0.27499
y	13.18789	-13.17254	0.01535
z	24.46181	-22.86570	1.59611
μ [Debye]			4.11694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65841808	Eh
Final Single Point Energy	-2050.68525361
Nuclear Repulsion	2824.51901128	Eh
Dispersion correction	-0.026835531	Eh

Report data

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