Allethrin_RR_CONF213_octanol

Title:	Allethrin_RR_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453523
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_CONF213_octanol
O	0.140523	-0.733672	0.016670
O	0.971137	-2.801833	-0.043369
O	-4.150637	-1.381309	1.562446
C	2.690553	-0.342014	1.838067
C	2.687882	0.467947	0.584306
C	2.429499	-1.023952	0.503770
C	4.003287	-0.691096	2.496349
C	1.564268	-0.154295	2.825045
C	3.919113	1.049831	-0.008416
C	1.127495	-1.616616	0.139564
C	4.017150	1.468310	-1.273129
C	-1.148640	-1.217423	-0.369645
C	5.265578	2.108604	-1.796104
C	2.893118	1.353463	-2.257812
C	-1.917531	-1.887388	0.762642
C	-1.975831	-0.019849	-0.762208
C	-3.159646	-0.000834	-0.118424
C	-3.214438	-1.118413	0.839160
C	-1.476177	0.930792	-1.784575
C	-4.275191	0.928340	-0.244459
C	-4.690078	1.487695	-1.383001
C	-5.830282	2.438926	-1.489780
H	1.798344	1.077492	0.454182
H	3.254048	-1.635394	0.153337
H	4.337308	0.119266	3.147936
H	3.894495	-1.585085	3.113451
H	4.796969	-0.887266	1.775398
H	0.643925	0.199774	2.363767
H	1.342065	-1.084979	3.351582
H	1.851794	0.584865	3.575644
H	4.777309	1.172601	0.646051
H	-1.036639	-1.882933	-1.231297
H	6.042249	2.183228	-1.034709
H	5.672263	1.544946	-2.639965
H	5.062964	3.116445	-2.169262
H	2.445253	2.332320	-2.454502
H	3.254355	0.981463	-3.219490
H	2.098245	0.688470	-1.921875
H	-1.389689	-1.809783	1.716680
H	-2.108972	-2.946093	0.584631
H	-0.403724	1.101103	-1.685820
H	-1.985124	1.892012	-1.729403
H	-1.638482	0.528688	-2.788591
H	-4.816434	1.145631	0.672741
H	-4.191898	1.235673	-2.314496
H	-6.301951	2.625859	-0.525126
H	-5.499956	3.397052	-1.898478
H	-6.592208	2.060483	-2.175380

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	1.329965
O1	C12	1.430103
O2	C10	1.209401
O3	C18	1.211910
C4	C7	1.509458
C4	C5	1.492635
C4	C6	1.521032
C4	C8	1.509265
C5	C6	1.516249
C5	H23	1.086165
C5	C9	1.485206
C6	C10	1.476181
C6	H24	1.084687
C7	H25	1.092164
C7	H26	1.091727
C7	H27	1.090039
C8	H30	1.091983
C8	H29	1.092148
C8	H28	1.088657
C9	C11	1.335753
C9	H31	1.086232
C11	C13	1.497348
C11	C14	1.498746
C12	H32	1.094483
C12	C16	1.507493
C12	C15	1.523850
C13	H33	1.090188
C13	H35	1.093637
C13	H34	1.093254
C14	H38	1.089446
C14	H37	1.092566
C14	H36	1.094272
C15	H40	1.090502
C15	H39	1.093082
C15	C18	1.509684
C16	C17	1.347679
C16	C19	1.482770
C17	C18	1.472736
C17	C20	1.457289
C19	H43	1.093654
C19	H41	1.090373
C19	H42	1.089043
C20	H44	1.086929
C20	C21	1.334649
C21	C22	1.488727
C21	H45	1.085993
C22	H46	1.089942
C22	H47	1.092774
C22	H48	1.092610

Solvation input


CPCM Dielectric	-0.02998233Eh
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	-965.43322332	Eh
Nuclear Repulsion	1811.83534718	Eh
Electronic Energy	-2777.26857049	Eh
One Electron Energy	-4909.53463756	Eh
Two Electron Energy	2132.26606707	Eh
Potential Energy	-1926.42907530	Eh
Kinetic Energy	960.99585198	Eh
Virial Ratio	2.00461747
Dispersion correction	-0.023357469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.17289	-12.85851	1.31438
y	16.08541	-14.03746	2.04795
z	-5.84815	4.36964	-1.47851
μ [Debye]			7.23750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43322332	Eh
Final Single Point Energy	-965.45658078
CPCM Dielectric	-0.02998233	Eh
Nuclear Repulsion	1811.83534718	Eh
Dispersion correction	-0.023357469	Eh

Report data

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