Allethrin_RS_CONF169_octanol

Title:	Allethrin_RS_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453712
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_RS_CONF169_octanol
O	-0.028439	0.767748	0.092667
O	1.290531	-0.343903	-1.322486
O	-3.644151	-2.081555	0.578685
C	3.563679	1.466909	-0.152960
C	3.549734	0.236622	0.684576
C	2.243920	0.991845	0.432225
C	3.830904	1.380942	-1.635018
C	4.109464	2.729011	0.471904
C	3.830588	-1.108794	0.122603
C	1.169077	0.395148	-0.375357
C	3.308258	-2.256043	0.561769
C	-1.185600	0.246690	-0.561587
C	2.288022	-2.335735	1.654535
C	3.701067	-3.571981	-0.036829
C	-1.515410	-1.189821	-0.173528
C	-2.369863	1.058104	-0.106386
C	-3.362706	0.280659	0.351738
C	-2.950973	-1.127638	0.295863
C	-2.369868	2.532181	-0.261890
C	-4.722317	0.694353	0.798278
C	-5.731276	0.798668	-0.309075
C	-5.500382	0.649605	-1.607549
H	3.894750	0.375270	1.706555
H	1.882391	1.572973	1.272569
H	3.343074	2.204107	-2.160890
H	4.904158	1.469455	-1.817186
H	3.497864	0.453161	-2.092077
H	3.911975	2.773191	1.543948
H	5.191029	2.788374	0.332816
H	3.667573	3.616807	0.015074
H	4.555124	-1.151768	-0.685942
H	-1.072144	0.353336	-1.644778
H	2.651704	-2.954698	2.479352
H	1.375339	-2.817579	1.292400
H	2.014959	-1.364619	2.064401
H	2.832199	-4.086338	-0.456336
H	4.117912	-4.240670	0.721108
H	4.440478	-3.460598	-0.829975
H	-0.884576	-1.539708	0.648465
H	-1.402377	-1.898053	-0.994440
H	-3.316036	2.980980	0.034247
H	-1.575573	2.990895	0.330668
H	-2.176545	2.801597	-1.303107
H	-4.676867	1.655051	1.320196
H	-5.097472	-0.015830	1.541219
H	-6.740652	1.025681	0.020580
H	-6.301879	0.753853	-2.327464
H	-4.519994	0.419520	-2.007652

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	C10	1.338627
O1	C12	1.427785
O2	C10	1.207477
O3	C18	1.212618
C4	C7	1.508408
C4	C6	1.519833
C4	C8	1.510377
C4	C5	1.488377
C5	H23	1.087520
C5	C9	1.484869
C5	C6	1.529442
C6	H24	1.083785
C6	C10	1.470892
C7	H26	1.092197
C7	H25	1.091843
C7	H27	1.086552
C8	H30	1.091853
C8	H28	1.090978
C8	H29	1.092086
C9	C11	1.334869
C9	H31	1.086529
C11	C13	1.497121
C11	C14	1.498103
C12	C15	1.524116
C12	H32	1.094326
C12	C16	1.506014
C13	H34	1.093758
C13	H33	1.093482
C13	H35	1.088862
C14	H36	1.093380
C14	H38	1.090053
C14	H37	1.093331
C15	C18	1.511633
C15	H39	1.093638
C15	H40	1.090076
C16	C19	1.482257
C16	C17	1.341654
C17	C18	1.468314
C17	C20	1.489659
C19	H43	1.092745
C19	H41	1.088279
C19	H42	1.091993
C20	H44	1.094260
C20	C21	1.501703
C20	H45	1.094104
C21	C22	1.327240
C21	H46	1.085839
C22	H47	1.082378
C22	H48	1.083597

Solvation input


CPCM Dielectric	-0.03107611Eh
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	-965.42657328	Eh
Nuclear Repulsion	1829.62795843	Eh
Electronic Energy	-2795.05453171	Eh
One Electron Energy	-4945.84964791	Eh
Two Electron Energy	2150.79511619	Eh
Potential Energy	-1926.41984416	Eh
Kinetic Energy	960.99327088	Eh
Virial Ratio	2.00461325
Dispersion correction	-0.024100772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.65011	-12.69181	0.95829
y	4.33331	-2.08291	2.25040
z	-0.17014	0.66117	0.49103
μ [Debye]			6.34113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42657328	Eh
Final Single Point Energy	-965.45067406
CPCM Dielectric	-0.03107611	Eh
Nuclear Repulsion	1829.62795843	Eh
Dispersion correction	-0.024100772	Eh

Report data

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