Allethrin_CONF2_octanol

Title:	Allethrin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453325
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_CONF2_octanol
O	0.380713	0.680502	-0.076949
O	-0.766684	0.266858	1.803134
O	4.576684	2.373434	-0.778254
C	-2.434624	-1.499506	-0.209143
C	-3.191335	-0.256645	0.155156
C	-1.760932	-0.142761	-0.334807
C	-2.035135	-2.451062	0.891845
C	-2.740501	-2.207953	-1.506586
C	-4.271399	0.295316	-0.686650
C	-0.699759	0.279704	0.596899
C	-5.455729	0.755900	-0.270832
C	1.543819	1.113573	0.636624
C	-6.442553	1.314700	-1.252315
C	-5.914184	0.782670	1.155470
C	2.240299	2.224831	-0.136532
C	2.555867	-0.003721	0.714818
C	3.748983	0.371968	0.228249
C	3.662242	1.740518	-0.294637
C	2.193930	-1.317815	1.297747
C	5.006890	-0.433074	0.143662
C	5.017619	-1.291589	-1.086410
C	5.139852	-2.613046	-1.080630
H	-3.302544	-0.104958	1.223410
H	-1.626099	0.202708	-1.354119
H	-1.100050	-2.960758	0.648353
H	-1.912942	-1.968480	1.859028
H	-2.802405	-3.219479	1.007252
H	-1.902403	-2.842136	-1.801789
H	-3.615762	-2.851156	-1.391645
H	-2.937761	-1.525292	-2.331892
H	-4.065097	0.341443	-1.752111
H	1.263516	1.437514	1.641425
H	-6.059884	1.307562	-2.273085
H	-7.376815	0.746819	-1.239281
H	-6.706323	2.345718	-1.000713
H	-5.993850	1.812225	1.517109
H	-6.914141	0.350257	1.244757
H	-5.262464	0.242249	1.840043
H	2.211396	3.187164	0.375781
H	1.793907	2.368857	-1.123290
H	1.756272	-1.197269	2.290575
H	3.052154	-1.982036	1.378191
H	1.444894	-1.821950	0.681269
H	5.860401	0.250939	0.117022
H	5.127332	-1.053566	1.033731
H	4.912401	-0.768650	-2.032888
H	5.142569	-3.183001	-2.001219
H	5.250176	-3.174793	-0.159811

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	1.431626
O1	C10	1.334964
O2	C10	1.208158
O3	C18	1.212713
C4	C5	1.500010
C4	C6	1.520003
C4	C8	1.509575
C4	C7	1.509048
C5	H23	1.084686
C5	C6	1.516274
C5	C9	1.476427
C6	H24	1.084678
C6	C10	1.473988
C7	H26	1.087777
C7	H25	1.092457
C7	H27	1.092010
C8	H30	1.089067
C8	H29	1.092247
C8	H28	1.091669
C9	C11	1.337041
C9	H31	1.086230
C11	C14	1.498411
C11	C13	1.499796
C12	C16	1.509537
C12	H32	1.092306
C12	C15	1.522415
C13	H33	1.090164
C13	H35	1.093561
C13	H34	1.093391
C14	H38	1.088776
C14	H36	1.094127
C14	H37	1.093100
C15	C18	1.510456
C15	H40	1.092566
C15	H39	1.090589
C16	C17	1.342169
C16	C19	1.482447
C17	C18	1.467604
C17	C20	1.495853
C19	H42	1.088214
C19	H41	1.091688
C19	H43	1.093276
C20	H45	1.091668
C20	C21	1.500080
C20	H44	1.094104
C21	C22	1.327111
C21	H46	1.086442
C22	H48	1.084269
C22	H47	1.082747

Solvation input


CPCM Dielectric	-0.02832358Eh
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	-965.42984598	Eh
Nuclear Repulsion	1779.26697110	Eh
Electronic Energy	-2744.69681707	Eh
One Electron Energy	-4844.59661020	Eh
Two Electron Energy	2099.89979312	Eh
Potential Energy	-1926.41639781	Eh
Kinetic Energy	960.98655184	Eh
Virial Ratio	2.00462368
Dispersion correction	-0.022333376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.99092	20.43781	-1.55311
y	-13.04994	11.79995	-1.24998
z	-1.57807	1.65058	0.07251
μ [Debye]			5.07079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42984598	Eh
Final Single Point Energy	-965.45217935
CPCM Dielectric	-0.02832358	Eh
Nuclear Repulsion	1779.2669711	Eh
Dispersion correction	-0.022333376	Eh

Report data

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