Allethrin_RR_CONF24_octanol

Title:	Allethrin_RR_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453531
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF24_octanol
O	-0.062741	-0.286297	0.035685
O	0.956682	0.554233	-1.775472
O	-4.146126	-2.503783	0.123278
C	2.837593	1.824309	0.404647
C	3.499500	0.642678	-0.213047
C	2.088153	0.500094	0.332000
C	3.238707	2.248604	1.796598
C	2.439784	2.984744	-0.474365
C	4.625604	-0.079425	0.432316
C	0.969257	0.280030	-0.598529
C	4.934978	-1.359254	0.207484
C	-1.249295	-0.613231	-0.690922
C	6.118922	-2.003283	0.860621
C	4.147331	-2.246106	-0.706855
C	-1.823784	-1.932056	-0.206424
C	-2.335605	0.397833	-0.432474
C	-3.504747	-0.191414	-0.094712
C	-3.297803	-1.652911	-0.034411
C	-2.050881	1.841435	-0.612544
C	-4.766531	0.494767	0.136101
C	-5.911643	-0.040625	0.571293
C	-7.157968	0.747475	0.778420
H	3.535561	0.669452	-1.299439
H	1.991349	-0.016635	1.280059
H	3.469927	1.403651	2.445368
H	4.118280	2.895180	1.764897
H	2.433340	2.813961	2.269417
H	2.242308	2.697352	-1.504528
H	1.550899	3.487248	-0.087242
H	3.247101	3.719707	-0.492727
H	5.256866	0.493348	1.105878
H	-1.030687	-0.648191	-1.761265
H	6.667439	-1.308777	1.497093
H	5.813707	-2.854761	1.474754
H	6.814190	-2.396590	0.113962
H	3.213214	-1.797999	-1.043162
H	4.731565	-2.500401	-1.595873
H	3.907717	-3.193196	-0.216840
H	-1.407887	-2.205338	0.767261
H	-1.649997	-2.766135	-0.885932
H	-1.656472	2.032904	-1.612982
H	-1.287512	2.175738	0.094609
H	-2.927120	2.468943	-0.467722
H	-4.761922	1.560953	-0.071019
H	-5.973578	-1.097626	0.797327
H	-7.494470	0.680838	1.816084
H	-7.026420	1.801190	0.531516
H	-7.974697	0.354438	0.167914

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.429249
O1	C10	1.337151
O2	C10	1.208528
O3	C18	1.211817
C4	C6	1.523313
C4	C7	1.509452
C4	C8	1.509147
C4	C5	1.488596
C5	C6	1.519640
C5	H23	1.087320
C5	C9	1.485273
C6	H24	1.084064
C6	C10	1.471815
C7	H26	1.092115
C7	H25	1.090097
C7	H27	1.091697
C8	H29	1.092012
C8	H30	1.091910
C8	H28	1.087578
C9	H31	1.086391
C9	C11	1.335748
C11	C13	1.497693
C11	C14	1.497635
C12	H32	1.092999
C12	C15	1.517918
C12	C16	1.506358
C13	H34	1.093312
C13	H33	1.090095
C13	H35	1.093429
C14	H37	1.093777
C14	H36	1.089255
C14	H38	1.092936
C15	C18	1.510047
C15	H40	1.089780
C15	H39	1.093488
C16	C19	1.482390
C16	C17	1.352105
C17	C18	1.477307
C17	C20	1.454723
C19	H41	1.092289
C19	H43	1.087444
C19	H42	1.092957
C20	H44	1.086127
C20	C21	1.336906
C21	H45	1.082672
C21	C22	1.489070
C22	H48	1.092814
C22	H47	1.090221
C22	H46	1.092896

Solvation input


CPCM Dielectric	-0.02615522Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43581846	Eh
Nuclear Repulsion	1774.80188519	Eh
Electronic Energy	-2740.23770364	Eh
One Electron Energy	-4835.93131558	Eh
Two Electron Energy	2095.69361193	Eh
Potential Energy	-1926.42638591	Eh
Kinetic Energy	960.99056745	Eh
Virial Ratio	2.00462570
Dispersion correction	-0.021855607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.97583	-13.73541	1.24042
y	8.32389	-7.09774	1.22616
z	5.01209	-4.36407	0.64802
μ [Debye]			4.72941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43581846	Eh
Final Single Point Energy	-965.45767406
CPCM Dielectric	-0.02615522	Eh
Nuclear Repulsion	1774.80188519	Eh
Dispersion correction	-0.021855607	Eh

Report data

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