Allethrin_CONF239_octanol

Title:	Allethrin_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453338
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_CONF239_octanol
O	0.030714	-0.066078	0.912497
O	-0.208972	-2.102710	1.807435
O	3.974416	2.369979	0.552982
C	-2.966068	0.225212	1.623024
C	-2.744508	0.060682	0.148744
C	-2.144762	-0.946698	1.113376
C	-2.305595	1.386676	2.325723
C	-4.307061	-0.127367	2.220863
C	-3.805749	-0.381952	-0.776375
C	-0.693117	-1.107165	1.322044
C	-4.090564	0.143513	-1.972692
C	1.452711	-0.094947	1.046353
C	-5.198850	-0.420462	-2.811208
C	-3.372671	1.302411	-2.594403
C	1.985581	1.279687	1.421132
C	2.106630	-0.417494	-0.274443
C	3.075324	0.463287	-0.572016
C	3.140026	1.493832	0.470797
C	1.709395	-1.618984	-1.045840
C	4.033257	0.424804	-1.721206
C	5.190454	-0.482220	-1.424052
C	5.520437	-1.543093	-2.149911
H	-2.029880	0.761837	-0.266263
H	-2.654583	-1.902191	1.176184
H	-1.408967	1.743058	1.824225
H	-3.002160	2.226206	2.373398
H	-2.038791	1.126223	3.352239
H	-4.751102	-1.020115	1.782217
H	-4.210837	-0.306199	3.293722
H	-5.013219	0.694735	2.085959
H	-4.404125	-1.225903	-0.444979
H	1.740172	-0.843796	1.788051
H	-4.829829	-0.736531	-3.790784
H	-5.678318	-1.279123	-2.340820
H	-5.969370	0.331672	-3.001242
H	-4.082367	2.087371	-2.868749
H	-2.618580	1.753741	-1.952088
H	-2.879311	0.997965	-3.521665
H	2.297512	1.360328	2.462326
H	1.236954	2.055313	1.238523
H	0.651968	-1.578246	-1.317662
H	1.845283	-2.521972	-0.446284
H	2.286161	-1.729940	-1.961535
H	3.527765	0.099524	-2.632388
H	4.402663	1.437182	-1.908853
H	5.775449	-0.234576	-0.542656
H	6.363370	-2.168123	-1.883125
H	4.963986	-1.828306	-3.035690

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	1.332487
O1	C12	1.428575
O2	C10	1.208764
O3	C18	1.212681
C4	C7	1.509639
C4	C5	1.499887
C4	C6	1.519098
C4	C8	1.509962
C5	C6	1.518231
C5	C9	1.475806
C5	H23	1.083763
C6	C10	1.475319
C6	H24	1.084818
C7	H25	1.087405
C7	H27	1.092133
C7	H26	1.091919
C8	H29	1.091910
C8	H28	1.089303
C8	H30	1.092113
C9	H31	1.086338
C9	C11	1.337314
C11	C13	1.499825
C11	C14	1.498312
C12	C15	1.521193
C12	H32	1.092486
C12	C16	1.508691
C13	H33	1.093456
C13	H34	1.090162
C13	H35	1.093398
C14	H37	1.088541
C14	H38	1.093575
C14	H36	1.093205
C15	H39	1.089903
C15	H40	1.093336
C15	C18	1.510542
C16	C19	1.482035
C16	C17	1.342644
C17	C18	1.467538
C17	C20	1.496581
C19	H41	1.092565
C19	H42	1.092392
C19	H43	1.087873
C20	H44	1.091596
C20	H45	1.093884
C20	C21	1.500033
C21	H46	1.086465
C21	C22	1.327106
C22	H47	1.082762
C22	H48	1.084246

Solvation input


CPCM Dielectric	-0.02959924Eh
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	-965.42750912	Eh
Nuclear Repulsion	1804.80346427	Eh
Electronic Energy	-2770.23097339	Eh
One Electron Energy	-4895.26953472	Eh
Two Electron Energy	2125.03856134	Eh
Potential Energy	-1926.42022416	Eh
Kinetic Energy	960.99271504	Eh
Virial Ratio	2.00461481
Dispersion correction	-0.022838253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08284	17.27194	-1.81090
y	-0.50704	0.24217	-0.26487
z	-9.66834	8.81880	-0.84954
μ [Debye]			5.12866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42750912	Eh
Final Single Point Energy	-965.45034737
CPCM Dielectric	-0.02959924	Eh
Nuclear Repulsion	1804.80346427	Eh
Dispersion correction	-0.022838253	Eh

Report data

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