Allethrin_CONF213_octanol

Title:	Allethrin_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453330
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_CONF213_octanol
O	-0.008277	1.518853	-0.632174
O	0.195837	-0.700594	-0.455376
O	4.466236	0.121249	-1.193897
C	-2.573165	-0.667489	-1.940978
C	-2.773847	-0.913407	-0.486843
C	-1.936815	0.275302	-0.927164
C	-1.719253	-1.621934	-2.738748
C	-3.700780	-0.070289	-2.748483
C	-4.074649	-0.691026	0.195951
C	-0.491123	0.273827	-0.653130
C	-4.209615	-0.333442	1.475823
C	1.383142	1.732232	-0.391612
C	-5.558742	-0.152159	2.101040
C	-3.047447	-0.077444	2.384542
C	2.327849	1.230489	-1.478040
C	1.897327	1.127862	0.892068
C	3.086934	0.532766	0.712105
C	3.441618	0.556732	-0.711415
C	1.137250	1.292273	2.154039
C	3.955162	-0.157000	1.714182
C	3.720933	-1.639216	1.665601
C	4.609549	-2.532843	1.250127
H	-2.177309	-1.729761	-0.085900
H	-2.410236	1.247717	-0.852462
H	-2.352095	-2.392036	-3.184881
H	-1.208730	-1.105364	-3.554309
H	-0.967069	-2.129800	-2.139419
H	-4.279203	0.664662	-2.188454
H	-3.311701	0.427708	-3.638557
H	-4.388120	-0.850016	-3.083837
H	-4.973247	-0.860606	-0.390868
H	1.447551	2.819483	-0.305967
H	-5.689280	-0.820056	2.956604
H	-5.678891	0.864839	2.484339
H	-6.369098	-0.344367	1.397806
H	-3.064528	0.951769	2.753226
H	-3.099098	-0.719395	3.267773
H	-2.082245	-0.245477	1.909607
H	2.720337	2.037105	-2.098560
H	1.859859	0.510058	-2.151442
H	0.754405	2.308948	2.252257
H	1.741397	1.065702	3.030434
H	0.271694	0.626307	2.176532
H	5.005546	0.061977	1.508731
H	3.741543	0.217715	2.718093
H	2.733761	-1.971039	1.974813
H	4.375709	-3.589664	1.223221
H	5.602231	-2.245386	0.923249

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	1.335541
O1	C12	1.428092
O2	C10	1.208519
O3	C18	1.213374
C4	C5	1.488374
C4	C7	1.508830
C4	C6	1.523685
C4	C8	1.510042
C5	C9	1.485849
C5	H23	1.087680
C5	C6	1.519057
C6	C10	1.471435
C6	H24	1.084112
C7	H26	1.092071
C7	H27	1.087614
C7	H25	1.092053
C8	H29	1.091611
C8	H28	1.090119
C8	H30	1.092187
C9	H31	1.086551
C9	C11	1.335722
C11	C13	1.497966
C11	C14	1.497311
C12	H32	1.092519
C12	C15	1.524645
C12	C16	1.509133
C13	H35	1.090027
C13	H34	1.093453
C13	H33	1.093214
C14	H36	1.093389
C14	H38	1.088767
C14	H37	1.093099
C15	H39	1.090743
C15	C18	1.510677
C15	H40	1.091561
C16	C17	1.342271
C16	C19	1.482336
C17	C18	1.467237
C17	C20	1.494575
C19	H42	1.088300
C19	H41	1.090800
C19	H43	1.092339
C20	H45	1.092649
C20	H44	1.092459
C20	C21	1.501395
C21	C22	1.326961
C21	H46	1.086383
C22	H47	1.082717
C22	H48	1.083927

Solvation input


CPCM Dielectric	-0.03148411Eh
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	-965.42521033	Eh
Nuclear Repulsion	1845.46295631	Eh
Electronic Energy	-2810.88816664	Eh
One Electron Energy	-4977.68431231	Eh
Two Electron Energy	2166.79614567	Eh
Potential Energy	-1926.43117953	Eh
Kinetic Energy	961.00596920	Eh
Virial Ratio	2.00459856
Dispersion correction	-0.024298402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.22909	17.79464	-2.43445
y	-3.87405	5.45500	1.58095
z	6.43251	-5.37030	1.06221
μ [Debye]			7.85669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42521033	Eh
Final Single Point Energy	-965.44950874
CPCM Dielectric	-0.03148411	Eh
Nuclear Repulsion	1845.46295631	Eh
Dispersion correction	-0.024298402	Eh

Report data

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