Allethrin_RR_CONF104_octanol

Title:	Allethrin_RR_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453501
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_RR_CONF104_octanol
O	-0.124496	-0.334943	0.052507
O	0.905708	0.506049	-1.752770
O	-4.001460	-2.838806	0.181938
C	2.730806	1.820951	0.447602
C	3.426307	0.657159	-0.168369
C	2.013568	0.479738	0.367696
C	3.110018	2.256888	1.842242
C	2.310581	2.971939	-0.433793
C	4.566866	-0.038925	0.476493
C	0.908121	0.238856	-0.574343
C	5.019029	-1.243591	0.117517
C	-1.308322	-0.662652	-0.677530
C	6.217297	-1.855806	0.774715
C	4.389793	-2.066716	-0.964496
C	-1.763687	-2.077152	-0.353133
C	-2.449327	0.227601	-0.248543
C	-3.547179	-0.492217	0.062344
C	-3.224736	-1.928166	-0.009575
C	-2.291448	1.701264	-0.254849
C	-4.880803	-0.053528	0.451513
C	-5.501126	1.047679	0.021325
C	-6.864081	1.465213	0.451092
H	3.465583	0.686998	-1.253988
H	1.919909	-0.040254	1.314243
H	2.292334	2.815892	2.301345
H	3.341571	1.419378	2.500239
H	3.982476	2.913354	1.817333
H	2.138213	2.682961	-1.468049
H	1.400483	3.444976	-0.058601
H	3.094679	3.731934	-0.436847
H	5.084665	0.488346	1.272382
H	-1.130704	-0.536643	-1.748128
H	6.648791	-1.204948	1.535310
H	5.963229	-2.807650	1.248731
H	6.996968	-2.076814	0.040529
H	5.030545	-2.100114	-1.850402
H	4.262605	-3.101936	-0.638684
H	3.414271	-1.695030	-1.275484
H	-1.231477	-2.473182	0.515501
H	-1.620091	-2.780898	-1.173408
H	-1.307149	2.001301	0.106988
H	-3.042294	2.193698	0.360970
H	-2.386699	2.092454	-1.271469
H	-5.410586	-0.712702	1.134148
H	-5.012925	1.691600	-0.703740
H	-7.532020	1.565308	-0.407619
H	-7.309441	0.756281	1.149157
H	-6.836857	2.445477	0.933543

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	1.337342
O1	C12	1.428913
O2	C10	1.208341
O3	C18	1.212123
C4	C6	1.523046
C4	C7	1.509591
C4	C8	1.509377
C4	C5	1.489145
C5	C6	1.521406
C5	H23	1.086739
C5	C9	1.483663
C6	H24	1.084027
C6	C10	1.472235
C7	H26	1.089954
C7	H25	1.091727
C7	H27	1.092131
C8	H29	1.092159
C8	H30	1.091976
C8	H28	1.087614
C9	C11	1.335865
C9	H31	1.086080
C11	C13	1.497519
C11	C14	1.498074
C12	H32	1.092523
C12	C16	1.509461
C12	C15	1.520987
C13	H34	1.093274
C13	H33	1.090095
C13	H35	1.093508
C14	H36	1.093850
C14	H38	1.089269
C14	H37	1.092708
C15	H40	1.090289
C15	C18	1.508275
C15	H39	1.092983
C16	C17	1.349099
C16	C19	1.482109
C17	C20	1.456864
C17	C18	1.473462
C19	H43	1.093443
C19	H42	1.088804
C19	H41	1.090776
C20	H44	1.086817
C20	C21	1.335110
C21	C22	1.488852
C21	H45	1.085677
C22	H48	1.092894
C22	H47	1.090057
C22	H46	1.092495

Solvation input


CPCM Dielectric	-0.02782472Eh
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	-965.43511944	Eh
Nuclear Repulsion	1772.94941163	Eh
Electronic Energy	-2738.38453108	Eh
One Electron Energy	-4832.13016484	Eh
Two Electron Energy	2093.74563377	Eh
Potential Energy	-1926.42708672	Eh
Kinetic Energy	960.99196728	Eh
Virial Ratio	2.00462351
Dispersion correction	-0.021749985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23083	-14.11019	1.12064
y	10.79941	-9.15952	1.63989
z	4.03056	-3.54103	0.48953
μ [Debye]			5.19964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43511944	Eh
Final Single Point Energy	-965.45686943
CPCM Dielectric	-0.02782472	Eh
Nuclear Repulsion	1772.94941163	Eh
Dispersion correction	-0.021749985	Eh

Report data

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