Permethrin_trans_CONF101_water

Title:	Permethrin_trans_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461409
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF101_water
Cl	2.348368	-5.233476	-0.992781
Cl	4.936184	-4.234157	-1.779642
O	-0.613937	0.336968	-1.943083
O	-1.200835	-1.656796	-1.119341
O	-2.452394	2.640834	2.258707
C	1.469174	-1.070160	0.497922
C	1.650374	-2.207730	-0.468312
C	1.067835	-0.899671	-0.954137
C	2.657806	-0.260727	0.954701
C	0.417007	-1.228126	1.568012
C	2.975253	-2.608613	-0.953745
C	-0.355009	-0.820444	-1.335009
C	3.358967	-3.854831	-1.198846
C	-1.981601	0.646383	-2.220559
C	-2.765988	0.910998	-0.965693
C	-2.211619	1.674084	0.057788
C	-4.056333	0.412406	-0.835315
C	-2.961387	1.941946	1.194692
C	-4.794564	0.687878	0.307129
C	-4.255628	1.456729	1.326301
C	-1.631591	3.721725	2.053484
C	-0.589423	3.897434	2.953221
C	-1.855743	4.643880	1.038110
C	0.235331	5.007423	2.834435
C	-1.014442	5.741500	0.923963
C	0.032787	5.929531	1.816732
H	0.930657	-3.010352	-0.354620
H	1.725865	-0.259032	-1.530440
H	3.186040	-0.775558	1.759500
H	3.372023	-0.060045	0.157397
H	2.323714	0.703578	1.341665
H	-0.023805	-0.261894	1.824251
H	-0.387514	-1.903381	1.284684
H	0.877720	-1.631312	2.471720
H	3.705517	-1.829978	-1.139911
H	-1.936852	1.542104	-2.840123
H	-2.447932	-0.143165	-2.812864
H	-1.201463	2.055796	-0.030740
H	-4.482430	-0.194342	-1.624334
H	-5.798888	0.298367	0.408167
H	-4.827949	1.672333	2.219608
H	-0.429458	3.173874	3.742349
H	-2.675685	4.517824	0.342736
H	1.045723	5.144125	3.538317
H	-1.187781	6.457984	0.131751
H	0.681981	6.789504	1.721879

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	C13	1.721754
Cl2	C13	1.723028
O3	C14	1.429418
O3	C12	1.332817
O4	C12	1.208892
O5	C21	1.372647
O5	C18	1.371002
C6	C7	1.503498
C6	C10	1.509007
C6	C8	1.516118
C6	C9	1.508865
C7	C11	1.466853
C7	H27	1.084030
C7	C8	1.512083
C8	C12	1.475068
C8	H28	1.084226
C9	H29	1.091688
C9	H31	1.091441
C9	H30	1.089070
C10	H33	1.087887
C10	H34	1.091560
C10	H32	1.092510
C11	C13	1.326789
C11	H35	1.083612
C14	H36	1.090036
C14	H37	1.091639
C14	C15	1.503321
C15	C17	1.389454
C15	C16	1.391811
C16	H38	1.083493
C16	C18	1.387967
C17	C19	1.387821
C17	H39	1.082706
C18	C20	1.388458
C19	C20	1.385747
C19	H40	1.081940
C20	H41	1.082605
C21	C23	1.389820
C21	C22	1.387989
C22	H42	1.082521
C22	C24	1.387950
C23	H43	1.082469
C23	C25	1.387655
C24	H44	1.082069
C24	C26	1.388174
C25	H45	1.082125
C25	C26	1.388914
C26	H46	1.081667

Solvation input


CPCM Dielectric	-0.03190350Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43624879	Eh
Nuclear Repulsion	2492.35523235	Eh
Electronic Energy	-4450.79148114	Eh
One Electron Energy	-7638.52790260	Eh
Two Electron Energy	3187.73642146	Eh
Potential Energy	-3910.99082113	Eh
Kinetic Energy	1952.55457235	Eh
Virial Ratio	2.00301230
Dispersion correction	-0.023107720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.20900	17.52124	0.31224
y	33.92972	-31.80355	2.12617
z	13.54973	-13.78877	-0.23904
μ [Debye]			5.49595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43624879	Eh
Final Single Point Energy	-1958.45935651
CPCM Dielectric	-0.0319035	Eh
Nuclear Repulsion	2492.35523235	Eh
Dispersion correction	-0.023107720	Eh

Report data

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