Allethrin_CONF26_octanol

Title:	Allethrin_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453341
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_CONF26_octanol
O	0.329671	0.500045	-0.076556
O	-0.761011	-0.021911	1.810286
O	4.384939	2.549691	-0.746149
C	-2.519128	-1.719312	-0.164584
C	-3.222590	-0.441501	0.163344
C	-1.779169	-0.401887	-0.322721
C	-2.181645	-2.660823	0.965638
C	-2.821803	-2.447031	-1.452956
C	-4.289227	0.138509	-0.674966
C	-0.717361	0.025971	0.603561
C	-5.187246	1.053316	-0.293223
C	1.465763	1.011253	0.626544
C	-6.231468	1.545578	-1.250406
C	-5.255232	1.670790	1.070443
C	2.064290	2.181479	-0.141272
C	2.563971	-0.022305	0.681146
C	3.722125	0.457116	0.200542
C	3.523971	1.825328	-0.293514
C	2.312457	-1.369090	1.246813
C	5.039017	-0.247016	0.105670
C	5.099284	-1.119968	-1.112970
C	5.297913	-2.432138	-1.089676
H	-3.318400	-0.262012	1.228746
H	-1.630028	-0.088737	-1.349978
H	-2.070661	-2.161763	1.925729
H	-2.979926	-3.398251	1.073512
H	-1.259004	-3.208240	0.760219
H	-2.957871	-1.778934	-2.302551
H	-2.002325	-3.123570	-1.703902
H	-3.727491	-3.049103	-1.352417
H	-4.340630	-0.212230	-1.701320
H	1.176281	1.301521	1.639226
H	-6.146339	2.625110	-1.404132
H	-6.161392	1.061187	-2.224816
H	-7.237664	1.369652	-0.858926
H	-5.242056	2.761849	0.993628
H	-6.194592	1.410232	1.568280
H	-4.438372	1.380860	1.729879
H	1.943853	3.138496	0.367390
H	1.614796	2.280418	-1.132393
H	1.607989	-1.925859	0.623365
H	1.865515	-1.296638	2.240251
H	3.222436	-1.961051	1.322214
H	5.836119	0.500723	0.058155
H	5.219436	-0.844593	1.001492
H	4.960089	-0.617694	-2.066229
H	5.331655	-3.014003	-2.002161
H	5.444430	-2.973253	-0.161459

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	1.430520
O1	C10	1.335508
O2	C10	1.208463
O3	C18	1.212784
C4	C5	1.495057
C4	C6	1.519261
C4	C8	1.510328
C4	C7	1.509218
C5	H23	1.084655
C5	C6	1.523579
C5	C9	1.475429
C6	H24	1.084234
C6	C10	1.472582
C7	H25	1.087728
C7	H27	1.092304
C7	H26	1.092103
C8	H28	1.089348
C8	H30	1.092186
C8	H29	1.091890
C9	H31	1.085847
C9	C11	1.337549
C11	C14	1.498493
C11	C13	1.499640
C12	C16	1.509067
C12	H32	1.092511
C12	C15	1.522237
C13	H34	1.090422
C13	H35	1.093909
C13	H33	1.093740
C14	H36	1.093839
C14	H37	1.094591
C14	H38	1.089117
C15	C18	1.510195
C15	H40	1.092774
C15	H39	1.090469
C16	C17	1.342440
C16	C19	1.482251
C17	C18	1.468115
C17	C20	1.496331
C19	H43	1.088193
C19	H42	1.091753
C19	H41	1.093140
C20	H45	1.091855
C20	C21	1.500254
C20	H44	1.093957
C21	C22	1.327323
C21	H46	1.086442
C22	H48	1.084371
C22	H47	1.082744

Solvation input


CPCM Dielectric	-0.02801557Eh
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	-965.42948397	Eh
Nuclear Repulsion	1780.09970798	Eh
Electronic Energy	-2745.52919194	Eh
One Electron Energy	-4846.29624769	Eh
Two Electron Energy	2100.76705574	Eh
Potential Energy	-1926.41085557	Eh
Kinetic Energy	960.98137160	Eh
Virial Ratio	2.00462872
Dispersion correction	-0.022147980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.43445	18.94614	-1.48831
y	-11.35907	10.12862	-1.23045
z	-1.64350	1.65887	0.01537
μ [Debye]			4.90857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42948397	Eh
Final Single Point Energy	-965.45163195
CPCM Dielectric	-0.02801557	Eh
Nuclear Repulsion	1780.09970798	Eh
Dispersion correction	-0.022147980	Eh

Report data

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