Allethrin_RR_CONF108_octanol

Title:	Allethrin_RR_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453502
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_CONF108_octanol
O	-0.153655	-0.360204	0.029041
O	0.889936	0.486091	-1.766600
O	-4.038728	-2.821218	0.209724
C	2.703691	1.786702	0.442372
C	3.404425	0.612843	-0.151972
C	1.981177	0.449439	0.363044
C	3.052847	2.238215	1.840269
C	2.309981	2.931199	-0.459853
C	4.526943	-0.081662	0.521462
C	0.884508	0.212229	-0.589873
C	5.095672	-1.215520	0.101138
C	-1.343676	-0.663847	-0.701821
C	6.259437	-1.814288	0.830954
C	4.641070	-1.981862	-1.102892
C	-1.812217	-2.079043	-0.398471
C	-2.469103	0.232482	-0.245557
C	-3.565669	-0.479405	0.084482
C	-3.259536	-1.917632	-0.003515
C	-2.292566	1.703897	-0.239120
C	-4.885158	-0.025555	0.506735
C	-5.524493	1.046025	0.033841
C	-6.871087	1.490749	0.487583
H	3.462618	0.635392	-1.236364
H	1.869415	-0.061980	1.312257
H	2.230895	2.816987	2.266142
H	3.249742	1.409061	2.519437
H	3.935959	2.880546	1.831295
H	2.158753	2.632992	-1.494715
H	1.394986	3.413818	-0.109808
H	3.099272	3.685660	-0.452892
H	4.926719	0.384685	1.416857
H	-1.170399	-0.520006	-1.770726
H	6.022446	-2.817994	1.193894
H	7.123867	-1.922457	0.170161
H	6.565628	-1.211294	1.686035
H	4.427811	-3.020574	-0.837100
H	3.746221	-1.572209	-1.568686
H	5.427426	-2.017046	-1.862123
H	-1.256460	-2.510019	0.437986
H	-1.710386	-2.760600	-1.243495
H	-3.070277	2.206832	0.332491
H	-2.317907	2.098409	-1.258503
H	-1.326104	1.985863	0.182221
H	-5.381114	-0.643701	1.250476
H	-5.064087	1.641559	-0.748909
H	-6.832529	2.510293	0.879023
H	-7.578583	1.508831	-0.344788
H	-7.276817	0.843839	1.265400

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	1.429164
O1	C10	1.337354
O2	C10	1.208187
O3	C18	1.212056
C4	C6	1.522035
C4	C7	1.509930
C4	C8	1.509600
C4	C5	1.490711
C5	C6	1.522359
C5	H23	1.086186
C5	C9	1.481856
C6	H24	1.083995
C6	C10	1.472074
C7	H27	1.092042
C7	H26	1.089740
C7	H25	1.091765
C8	H29	1.092094
C8	H30	1.091897
C8	H28	1.087537
C9	H31	1.085833
C9	C11	1.336323
C11	C14	1.497876
C11	C13	1.498500
C12	C16	1.509360
C12	H32	1.092370
C12	C15	1.521293
C13	H34	1.093429
C13	H33	1.093305
C13	H35	1.090192
C14	H38	1.093629
C14	H37	1.088822
C14	H36	1.093182
C15	C18	1.508899
C15	H40	1.090392
C15	H39	1.092825
C16	C19	1.481981
C16	C17	1.348394
C17	C20	1.457851
C17	C18	1.473078
C19	H42	1.093354
C19	H41	1.088355
C19	H43	1.091367
C20	H44	1.086843
C20	C21	1.334414
C21	C22	1.488952
C21	H45	1.085971
C22	H46	1.092786
C22	H48	1.090004
C22	H47	1.092574

Solvation input


CPCM Dielectric	-0.02805364Eh
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	-965.43529856	Eh
Nuclear Repulsion	1769.40233962	Eh
Electronic Energy	-2734.83763818	Eh
One Electron Energy	-4825.05235342	Eh
Two Electron Energy	2090.21471524	Eh
Potential Energy	-1926.42697095	Eh
Kinetic Energy	960.99167240	Eh
Virial Ratio	2.00462400
Dispersion correction	-0.021572682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.73840	-14.61851	1.11989
y	11.00704	-9.36609	1.64095
z	3.94152	-3.47470	0.46682
μ [Debye]			5.18726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43529856	Eh
Final Single Point Energy	-965.45687124
CPCM Dielectric	-0.02805364	Eh
Nuclear Repulsion	1769.40233962	Eh
Dispersion correction	-0.021572682	Eh

Report data

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