Allethrin_RS_CONF253_octanol

Title:	Allethrin_RS_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453750
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_RS_CONF253_octanol
O	0.215082	0.858223	0.822473
O	0.709252	2.940411	1.437692
O	-3.759773	1.495933	-1.424223
C	2.933464	0.976614	-0.609555
C	3.121558	0.187165	0.645733
C	2.477390	1.558877	0.723865
C	1.932651	0.551876	-1.656132
C	4.152214	1.641083	-1.204405
C	2.406822	-1.074422	0.974706
C	1.067226	1.856883	1.033632
C	2.579834	-2.237377	0.341761
C	-1.176689	1.126089	1.020467
C	3.489704	-2.422492	-0.832997
C	1.858693	-3.475616	0.781675
C	-1.799682	1.979899	-0.078286
C	-1.902701	-0.191653	0.955578
C	-2.918808	-0.158861	0.079845
C	-2.947358	1.144568	-0.595767
C	-1.487209	-1.324783	1.817350
C	-3.886502	-1.244232	-0.264907
C	-3.349318	-2.091089	-1.381852
C	-3.874649	-2.161382	-2.598379
H	4.138647	0.214290	1.032564
H	3.116736	2.345255	1.108365
H	1.498173	1.423807	-2.150277
H	2.439548	-0.031010	-2.427250
H	1.120388	-0.058886	-1.272276
H	3.876012	2.530363	-1.774899
H	4.866265	1.946734	-0.438456
H	4.667372	0.959034	-1.884773
H	1.752908	-1.057337	1.840906
H	-1.320400	1.571138	2.009709
H	4.026511	-1.517023	-1.110284
H	2.934500	-2.769164	-1.708607
H	4.233273	-3.195122	-0.618198
H	1.247873	-3.305991	1.668444
H	2.561474	-4.281944	1.007649
H	1.205127	-3.849839	-0.011362
H	-1.098601	2.169903	-0.894832
H	-2.153687	2.948078	0.276655
H	-0.610090	-1.822838	1.396855
H	-1.208763	-0.981971	2.815230
H	-2.270995	-2.074719	1.914893
H	-4.843772	-0.805369	-0.554584
H	-4.073291	-1.868799	0.612940
H	-2.453454	-2.662010	-1.151974
H	-3.440157	-2.792916	-3.363458
H	-4.766914	-1.608823	-2.870660

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	1.329684
O1	C12	1.431077
O2	C10	1.210555
O3	C18	1.212359
C4	C5	1.494777
C4	C6	1.524809
C4	C7	1.509090
C4	C8	1.510204
C5	H23	1.088505
C5	C6	1.517449
C5	C9	1.486833
C6	H24	1.083971
C6	C10	1.474220
C7	H27	1.086346
C7	H26	1.091478
C7	H25	1.092343
C8	H28	1.092048
C8	H30	1.092465
C8	H29	1.090857
C9	C11	1.335297
C9	H31	1.085448
C11	C14	1.498934
C11	C13	1.497394
C12	C16	1.505904
C12	H32	1.094222
C12	C15	1.524588
C13	H33	1.088542
C13	H35	1.093614
C13	H34	1.093218
C14	H37	1.093220
C14	H36	1.090061
C14	H38	1.093663
C15	H40	1.090263
C15	H39	1.092869
C15	C18	1.510869
C16	C17	1.341811
C16	C19	1.482993
C17	C18	1.468398
C17	C20	1.494428
C19	H42	1.091245
C19	H41	1.092800
C19	H43	1.089146
C20	H45	1.093430
C20	H44	1.092190
C20	C21	1.501099
C21	H46	1.086907
C21	C22	1.326971
C22	H47	1.083035
C22	H48	1.084249

Solvation input


CPCM Dielectric	-0.03137712Eh
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	-965.42289287	Eh
Nuclear Repulsion	1880.28731172	Eh
Electronic Energy	-2845.71020458	Eh
One Electron Energy	-5046.43086843	Eh
Two Electron Energy	2200.72066385	Eh
Potential Energy	-1926.41602370	Eh
Kinetic Energy	960.99313084	Eh
Virial Ratio	2.00460957
Dispersion correction	-0.026338635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25775	-12.61794	1.63981
y	-17.47929	15.33115	-2.14814
z	-5.85520	6.66833	0.81313
μ [Debye]			7.17339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42289287	Eh
Final Single Point Energy	-965.4492315
CPCM Dielectric	-0.03137712	Eh
Nuclear Repulsion	1880.28731172	Eh
Dispersion correction	-0.026338635	Eh

Report data

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