Cypermethrin_CONF26_octanol

Title:	Cypermethrin_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456814
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_CONF26_octanol
Cl	-2.687557	0.349279	-0.500412
Cl	-4.376342	-1.132515	-2.305372
O	1.645732	-1.573099	0.364449
O	2.435602	-2.546578	-1.485527
O	0.807701	3.418493	-0.421089
N	3.153582	-0.851611	3.205709
C	-0.576079	-3.634709	0.298951
C	-1.053347	-2.333897	-0.273161
C	0.202998	-2.990914	-0.833589
C	-0.054954	-3.639484	1.717210
C	-1.284728	-4.920712	-0.057105
C	-2.237523	-2.236529	-1.135293
C	1.532642	-2.368523	-0.709675
C	-2.988547	-1.151761	-1.283071
C	2.885665	-0.936149	0.606418
C	2.932422	0.470326	0.053001
C	3.024926	-0.898160	2.065128
C	1.789319	1.261647	0.068460
C	4.140479	0.970937	-0.408516
C	1.875490	2.576754	-0.367940
C	4.206252	2.284188	-0.852715
C	3.082987	3.091673	-0.827996
C	-0.262638	3.281534	0.422335
C	-0.112099	3.047837	1.783984
C	-1.522278	3.460785	-0.130931
C	-1.241955	2.979045	2.586506
C	-2.642108	3.405819	0.687101
C	-2.508583	3.156228	2.045642
H	-0.872692	-1.472792	0.358585
H	0.087505	-3.484259	-1.791843
H	0.786978	-4.326057	1.824229
H	-0.844807	-3.986418	2.386016
H	0.256473	-2.660952	2.073594
H	-0.640480	-5.774171	0.161031
H	-1.559528	-4.986436	-1.109199
H	-2.193702	-5.033161	0.536698
H	-2.527895	-3.111759	-1.703957
H	3.721394	-1.522332	0.211376
H	0.847540	0.858652	0.418794
H	5.023160	0.344196	-0.420943
H	5.143000	2.685150	-1.216459
H	3.133087	4.118704	-1.167307
H	0.870354	2.922758	2.222168
H	-1.623483	3.645629	-1.193090
H	-1.125679	2.792308	3.646321
H	-3.623346	3.548206	0.252816
H	-3.384048	3.102853	2.679254

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	1.719381
Cl2	C14	1.723788
O3	C15	1.414810
O3	C13	1.341354
O4	C13	1.203739
O5	C20	1.360707
O5	C23	1.369579
N6	C17	1.148758
C7	C10	1.510977
C7	C11	1.510882
C7	C8	1.499069
C7	C9	1.517920
C8	C12	1.468000
C8	H29	1.083163
C8	C9	1.524518
C9	C13	1.473322
C9	H30	1.083964
C10	H33	1.086978
C10	H31	1.091643
C10	H32	1.091573
C11	H36	1.091550
C11	H34	1.091344
C11	H35	1.089374
C12	C14	1.327628
C12	H37	1.083385
C15	C17	1.465835
C15	H38	1.094583
C15	C16	1.512160
C16	C19	1.386727
C16	C18	1.390364
C18	C20	1.388300
C18	H39	1.082629
C19	H40	1.082628
C19	C21	1.387900
C20	C22	1.390986
C21	H41	1.081932
C21	C22	1.383607
C22	H42	1.082790
C23	C25	1.387417
C23	C24	1.389735
C24	C26	1.387569
C24	H43	1.082988
C25	C27	1.387882
C25	H44	1.082863
C26	H45	1.082404
C26	C28	1.388623
C27	C28	1.387717
C27	H46	1.082453
C28	H47	1.082013

Solvation input


CPCM Dielectric	-0.03110453Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68313863	Eh
Nuclear Repulsion	2894.83784357	Eh
Electronic Energy	-4945.52098219	Eh
One Electron Energy	-8564.93868072	Eh
Two Electron Energy	3619.41769853	Eh
Potential Energy	-4095.15004770	Eh
Kinetic Energy	2044.46690907	Eh
Virial Ratio	2.00304051
Dispersion correction	-0.026860570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.54465	-12.02374	-0.47909
y	-10.36605	9.58992	-0.77613
z	11.62436	-11.96480	-0.34044
μ [Debye]			2.47457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68313863	Eh
Final Single Point Energy	-2050.7099992
CPCM Dielectric	-0.03110453	Eh
Nuclear Repulsion	2894.83784357	Eh
Dispersion correction	-0.026860570	Eh

Report data

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