Allethrin_CONF197_octanol

Title:	Allethrin_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453324
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_CONF197_octanol
O	0.363430	-0.391205	0.520146
O	-0.998794	0.508839	2.043767
O	3.690338	2.705437	-0.084318
C	-2.927487	-1.701908	0.754583
C	-3.346826	-0.306254	0.441911
C	-1.910228	-0.714399	0.198298
C	-2.850130	-2.136012	2.196770
C	-3.318165	-2.815426	-0.186524
C	-4.240874	0.032474	-0.696366
C	-0.842975	-0.134062	1.032448
C	-4.161699	1.153265	-1.418143
C	1.498771	0.175932	1.181860
C	-5.127923	1.440811	-2.526014
C	-3.119063	2.205281	-1.194942
C	1.715173	1.648214	0.849310
C	2.717324	-0.530659	0.652259
C	3.625959	0.328689	0.166712
C	3.105378	1.699144	0.255266
C	2.812663	-2.008406	0.718202
C	4.955481	0.014310	-0.427654
C	4.908530	-0.424769	-1.863498
C	3.821150	-0.626910	-2.597022
H	-3.469288	0.324954	1.319474
H	-1.620736	-0.896055	-0.831092
H	-2.622941	-1.317455	2.877043
H	-3.807564	-2.558804	2.507334
H	-2.091576	-2.909279	2.334606
H	-4.308332	-3.202651	0.063059
H	-3.340391	-2.495212	-1.228489
H	-2.613090	-3.645620	-0.113062
H	-5.034796	-0.674063	-0.922797
H	1.415283	0.008693	2.259460
H	-5.854011	0.638953	-2.659873
H	-5.679591	2.365040	-2.333959
H	-4.605829	1.586564	-3.475447
H	-3.583595	3.184727	-1.053837
H	-2.486205	2.011664	-0.330459
H	-2.470378	2.297678	-2.070611
H	1.645097	2.300111	1.720829
H	0.992348	2.010881	0.113909
H	2.523682	-2.373276	1.706103
H	3.816298	-2.367050	0.495795
H	2.129395	-2.470735	0.001850
H	5.607716	0.889393	-0.351869
H	5.455883	-0.766467	0.154107
H	5.882542	-0.593247	-2.313379
H	3.902463	-0.950632	-3.627013
H	2.818129	-0.474353	-2.216363

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	1.431261
O1	C10	1.335660
O2	C10	1.208457
O3	C18	1.212486
C4	C5	1.490456
C4	C6	1.522972
C4	C7	1.508089
C4	C8	1.509382
C5	H23	1.087905
C5	C9	1.486517
C5	C6	1.513190
C6	H24	1.084642
C6	C10	1.473644
C7	H25	1.088311
C7	H27	1.091945
C7	H26	1.091734
C8	H30	1.091673
C8	H29	1.090285
C8	H28	1.092092
C9	C11	1.335441
C9	H31	1.086636
C11	C14	1.497881
C11	C13	1.497882
C12	C15	1.524806
C12	H32	1.093691
C12	C16	1.504865
C13	H35	1.093274
C13	H34	1.093354
C13	H33	1.089999
C14	H37	1.088728
C14	H36	1.093167
C14	H38	1.093675
C15	C18	1.512664
C15	H39	1.090608
C15	H40	1.093077
C16	C19	1.482287
C16	C17	1.341586
C17	C18	1.468671
C17	C20	1.489877
C19	H43	1.092595
C19	H42	1.088749
C19	H41	1.092057
C20	H44	1.094040
C20	C21	1.502213
C20	H45	1.094742
C21	H46	1.086037
C21	C22	1.327145
C22	H47	1.082723
C22	H48	1.083617

Solvation input


CPCM Dielectric	-0.02900602Eh
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	-965.42919196	Eh
Nuclear Repulsion	1812.00470811	Eh
Electronic Energy	-2777.43390006	Eh
One Electron Energy	-4910.19717455	Eh
Two Electron Energy	2132.76327448	Eh
Potential Energy	-1926.41628354	Eh
Kinetic Energy	960.98709158	Eh
Virial Ratio	2.00462244
Dispersion correction	-0.023275526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.20500	15.59662	-0.60838
y	-9.61934	7.35689	-2.26244
z	-7.61104	7.38763	-0.22341
μ [Debye]			5.98198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42919196	Eh
Final Single Point Energy	-965.45246748
CPCM Dielectric	-0.02900602	Eh
Nuclear Repulsion	1812.00470811	Eh
Dispersion correction	-0.023275526	Eh

Report data

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