Cypermethrin_beta_CONF205_gas

Title:	Cypermethrin_beta_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457046
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_CONF205_gas
Cl	-4.454423	-1.528939	-1.958215
Cl	-3.745438	-3.081701	-4.284630
O	1.690384	-1.731358	0.207200
O	-0.180809	-0.766129	0.965355
O	1.451075	4.054666	0.070703
N	4.859006	-1.677285	1.145497
C	-1.363855	-3.612353	0.279318
C	-1.768974	-2.602545	-0.754333
C	-0.309732	-2.743849	-0.381270
C	-1.785611	-3.366543	1.707133
C	-1.332541	-5.077831	-0.084003
C	-2.203157	-2.993414	-2.102991
C	0.354645	-1.635754	0.335901
C	-3.319274	-2.586343	-2.695084
C	2.458751	-0.698207	0.814266
C	2.497024	0.547580	-0.037494
C	3.800381	-1.260080	0.990020
C	1.957336	1.725684	0.455147
C	3.044646	0.497642	-1.313227
C	1.985834	2.872476	-0.330698
C	3.046553	1.641238	-2.093962
C	2.526723	2.829976	-1.608205
C	1.425477	4.380344	1.399034
C	0.223131	4.813970	1.934910
C	2.575026	4.338246	2.178176
C	0.172716	5.212052	3.262644
C	2.508432	4.729341	3.505942
C	1.310410	5.166113	4.053744
H	-2.248065	-1.717158	-0.351646
H	0.329386	-3.260292	-1.088811
H	-1.084254	-3.830825	2.402866
H	-2.765131	-3.815502	1.878637
H	-1.857914	-2.310669	1.955142
H	-2.333186	-5.508247	-0.021373
H	-0.689977	-5.624967	0.607161
H	-0.957586	-5.262704	-1.089889
H	-1.571462	-3.663628	-2.672990
H	2.063757	-0.457435	1.806323
H	1.504266	1.744236	1.438262
H	3.471579	-0.421549	-1.693589
H	3.469350	1.613496	-3.089070
H	2.534378	3.727456	-2.212380
H	-0.660738	4.842126	1.311490
H	3.514165	4.010059	1.750941
H	-0.765314	5.552590	3.680567
H	3.403453	4.699144	4.113085
H	1.266282	5.471969	5.090121

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	1.717452
Cl2	C14	1.718619
O3	C13	1.345326
O3	C15	1.423488
O4	C13	1.199655
O5	C20	1.358184
O5	C23	1.367913
N6	C17	1.148442
C7	C10	1.508959
C7	C11	1.510168
C7	C8	1.500756
C7	C9	1.517185
C8	C12	1.469752
C8	H29	1.084249
C8	C9	1.512789
C9	C13	1.477703
C9	H30	1.084343
C10	H32	1.091072
C10	H31	1.091560
C10	H33	1.087017
C11	H34	1.091087
C11	H36	1.089301
C11	H35	1.090850
C12	C14	1.327403
C12	H37	1.083109
C15	C17	1.465115
C15	H38	1.094609
C15	C16	1.509618
C16	C19	1.389201
C16	C18	1.386322
C18	H39	1.082650
C18	C20	1.390502
C19	C21	1.384689
C19	H40	1.082524
C20	C22	1.387945
C21	H41	1.081558
C21	C22	1.385381
C22	H42	1.081923
C23	C25	1.389351
C23	C24	1.385940
C24	H43	1.081975
C24	C26	1.387043
C25	H44	1.082690
C25	C27	1.385768
C26	H45	1.081909
C26	C28	1.386469
C27	H46	1.081941
C27	C28	1.387845
C28	H47	1.081468

Total SCF energy

	Value	Units
Total Energy	-2050.66150794	Eh
Nuclear Repulsion	2702.55421003	Eh
Electronic Energy	-4753.21571797	Eh
One Electron Energy	-8180.46722892	Eh
Two Electron Energy	3427.25151095	Eh
Potential Energy	-4095.18984625	Eh
Kinetic Energy	2044.52833831	Eh
Virial Ratio	2.00299980
Dispersion correction	-0.022955579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63931	-16.24167	-0.60237
y	2.98125	-3.01921	-0.03795
z	23.45121	-23.25053	0.20068
μ [Debye]			1.61671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66150794	Eh
Final Single Point Energy	-2050.68446351
Nuclear Repulsion	2702.55421003	Eh
Dispersion correction	-0.022955579	Eh

Report data

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