Permethrin_cis_CONF91_octanol

Title:	Permethrin_cis_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461121
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF91_octanol
Cl	-2.045824	-1.013843	0.914936
Cl	-2.310730	-1.206196	-1.957972
O	0.237814	2.139222	-0.804628
O	1.166322	3.290755	0.865659
O	2.338699	-2.077161	1.208497
C	-2.335296	3.528828	0.348463
C	-2.357136	2.041147	0.501999
C	-1.144786	2.829091	0.975958
C	-3.194873	4.326773	1.298542
C	-2.222539	4.161883	-1.016342
C	-2.336390	1.138233	-0.663870
C	0.195299	2.787568	0.354031
C	-2.246738	-0.180835	-0.575053
C	1.502848	1.993522	-1.446414
C	2.414913	1.036675	-0.728753
C	1.908001	-0.097578	-0.103280
C	3.785008	1.272564	-0.727639
C	2.779234	-0.985934	0.514251
C	4.644245	0.374540	-0.112397
C	4.148811	-0.759954	0.509703
C	1.338845	-2.873497	0.724344
C	0.523712	-3.486236	1.667158
C	1.166735	-3.127785	-0.630833
C	-0.469035	-4.358775	1.249130
C	0.159162	-3.993151	-1.034062
C	-0.662145	-4.611566	-0.101972
H	-2.950503	1.669100	1.331826
H	-1.068008	2.947417	2.050938
H	-4.207228	4.430935	0.903007
H	-3.268453	3.852174	2.277751
H	-2.789658	5.329831	1.444154
H	-1.824918	5.174471	-0.926520
H	-1.581558	3.624576	-1.711691
H	-3.210725	4.238612	-1.474031
H	-2.443448	1.559115	-1.656087
H	1.258965	1.609390	-2.437492
H	1.985923	2.963899	-1.579082
H	0.840850	-0.285607	-0.086934
H	4.180518	2.162441	-1.201656
H	5.710350	0.560903	-0.111472
H	4.813875	-1.461301	0.997534
H	0.671708	-3.281650	2.720355
H	1.807745	-2.665687	-1.371044
H	-1.102254	-4.834186	1.987392
H	0.023172	-4.186868	-2.090317
H	-1.444472	-5.285263	-0.425929

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	1.718818
Cl2	C13	1.722767
O3	C14	1.425983
O3	C12	1.328402
O4	C12	1.207413
O5	C18	1.366318
O5	C21	1.366844
C6	C7	1.495742
C6	C10	1.508697
C6	C8	1.516805
C6	C9	1.509384
C7	C8	1.521606
C7	H27	1.085871
C7	C11	1.474766
C8	H28	1.084195
C8	C12	1.477953
C9	H29	1.091861
C9	H31	1.091571
C9	H30	1.090646
C10	H32	1.091561
C10	H33	1.087688
C10	H34	1.091732
C11	H35	1.083096
C11	C13	1.325091
C14	C15	1.504146
C14	H37	1.092059
C14	H36	1.090537
C15	C17	1.390254
C15	C16	1.390937
C16	C18	1.389089
C16	H38	1.083713
C17	C19	1.386816
C17	H39	1.083052
C18	C20	1.388103
C19	H40	1.082272
C19	C20	1.385475
C20	H41	1.082671
C21	C22	1.388809
C21	C23	1.389528
C22	H42	1.083043
C22	C24	1.386224
C23	C25	1.388040
C23	H43	1.082747
C24	H44	1.082595
C24	C26	1.388046
C25	H45	1.082448
C25	C26	1.387723
C26	H46	1.082059

Solvation input


CPCM Dielectric	-0.02748267Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44372428	Eh
Nuclear Repulsion	2702.50707254	Eh
Electronic Energy	-4660.95079682	Eh
One Electron Energy	-8059.34740901	Eh
Two Electron Energy	3398.39661218	Eh
Potential Energy	-3911.01566265	Eh
Kinetic Energy	1952.57193837	Eh
Virial Ratio	2.00300721
Dispersion correction	-0.028042303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91641	-3.02143	-1.10501
y	19.80877	-19.01872	0.79006
z	0.39035	-1.52695	-1.13660
μ [Debye]			4.50200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44372428	Eh
Final Single Point Energy	-1958.47176658
CPCM Dielectric	-0.02748267	Eh
Nuclear Repulsion	2702.50707254	Eh
Dispersion correction	-0.028042303	Eh

Report data

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