Allethrin_CONF308_octanol

Title:	Allethrin_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453354
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_CONF308_octanol
O	-0.059667	-0.125560	0.789945
O	-0.526521	0.212668	2.943725
O	4.105617	1.731661	0.290506
C	-2.690621	1.592806	0.520536
C	-2.781095	0.204682	-0.046559
C	-2.280769	0.401939	1.368820
C	-1.640070	2.520889	-0.039650
C	-3.941590	2.317242	0.955093
C	-4.062307	-0.494776	-0.262490
C	-0.885613	0.163810	1.790297
C	-4.384820	-1.254013	-1.315017
C	1.317038	-0.352518	1.103465
C	-5.719352	-1.933369	-1.388558
C	-3.484158	-1.525389	-2.483625
C	2.100596	0.922157	1.391069
C	1.953541	-0.943127	-0.127233
C	3.024160	-0.237826	-0.522631
C	3.210290	0.917828	0.365781
C	1.400921	-2.185225	-0.719301
C	3.982150	-0.528538	-1.632505
C	5.204576	-1.218529	-1.100823
C	6.420266	-0.688248	-1.068500
H	-2.007149	-0.019511	-0.771062
H	-2.981189	0.165238	2.163056
H	-2.070252	3.121898	-0.843472
H	-1.276799	3.211268	0.724859
H	-0.781966	1.996877	-0.456563
H	-3.694452	3.109330	1.664849
H	-4.433224	2.783442	0.098581
H	-4.666923	1.663596	1.438262
H	-4.801754	-0.391535	0.526684
H	1.383998	-1.066051	1.930095
H	-6.288576	-1.589815	-2.256725
H	-5.603786	-3.014592	-1.506004
H	-6.323842	-1.756281	-0.498966
H	-2.632847	-0.851862	-2.551257
H	-3.094287	-2.545467	-2.441830
H	-4.036797	-1.447203	-3.421967
H	2.512427	0.948135	2.400491
H	1.492042	1.821092	1.267493
H	2.029460	-2.584940	-1.512477
H	0.405534	-2.011918	-1.134699
H	1.288196	-2.954883	0.047699
H	3.501810	-1.157466	-2.385453
H	4.264461	0.402512	-2.129051
H	5.047233	-2.216743	-0.701512
H	7.261629	-1.233881	-0.659804
H	6.621309	0.307904	-1.445371

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	1.430077
O1	C10	1.329145
O2	C10	1.209020
O3	C18	1.212271
C4	C7	1.509571
C4	C5	1.502222
C4	C6	1.518463
C4	C8	1.509494
C5	C6	1.514112
C5	H23	1.083586
C5	C9	1.475592
C6	C10	1.476756
C6	H24	1.085093
C7	H27	1.088461
C7	H26	1.092274
C7	H25	1.091970
C8	H28	1.091895
C8	H30	1.089410
C8	H29	1.092089
C9	C11	1.337262
C9	H31	1.086387
C11	C13	1.499303
C11	C14	1.500161
C12	C15	1.523639
C12	C16	1.506178
C12	H32	1.094043
C13	H35	1.090019
C13	H33	1.093508
C13	H34	1.093706
C14	H36	1.087632
C14	H37	1.092843
C14	H38	1.091791
C15	H40	1.092563
C15	H39	1.090510
C15	C18	1.510846
C16	C19	1.482815
C16	C17	1.341646
C17	C20	1.494683
C17	C18	1.469509
C19	H43	1.092414
C19	H42	1.092422
C19	H41	1.088100
C20	H45	1.092296
C20	H44	1.092340
C20	C21	1.501033
C21	C22	1.326705
C21	H46	1.086571
C22	H47	1.082885
C22	H48	1.083868

Solvation input


CPCM Dielectric	-0.03242574Eh
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	-965.42829845	Eh
Nuclear Repulsion	1807.32371525	Eh
Electronic Energy	-2772.75201370	Eh
One Electron Energy	-4900.46597655	Eh
Two Electron Energy	2127.71396285	Eh
Potential Energy	-1926.43149847	Eh
Kinetic Energy	961.00320002	Eh
Virial Ratio	2.00460467
Dispersion correction	-0.023048442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.51681	15.76846	-1.74835
y	-4.62247	3.07214	-1.55033
z	-12.69549	11.24623	-1.44926
μ [Debye]			6.98907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42829845	Eh
Final Single Point Energy	-965.4513469
CPCM Dielectric	-0.03242574	Eh
Nuclear Repulsion	1807.32371525	Eh
Dispersion correction	-0.023048442	Eh

Report data

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