Allethrin_CONF309_octanol

Title:	Allethrin_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453355
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_CONF309_octanol
O	-0.123688	0.518609	0.265518
O	-0.708261	2.320850	1.443386
O	4.306802	1.238973	-0.901576
C	-2.757830	1.464119	-1.276336
C	-2.775361	0.074690	-0.727554
C	-2.373641	1.220808	0.174281
C	-1.696305	1.829163	-2.284830
C	-4.059121	2.198425	-1.485742
C	-4.028169	-0.684674	-0.479277
C	-1.003736	1.423881	0.689090
C	-4.137037	-1.694836	0.387890
C	1.213488	0.598919	0.762624
C	-5.409530	-2.471168	0.533510
C	-3.006119	-2.151032	1.258420
C	2.092554	1.602806	0.027496
C	1.863131	-0.740407	0.535044
C	3.045499	-0.619716	-0.087465
C	3.299470	0.794932	-0.394233
C	1.213219	-1.973992	1.039898
C	4.056387	-1.679118	-0.390851
C	5.095980	-1.736826	0.691538
C	6.376440	-1.429258	0.530354
H	-1.943073	-0.539081	-1.060438
H	-3.117037	1.558892	0.888630
H	-2.073052	1.664106	-3.296490
H	-1.422742	2.883463	-2.206426
H	-0.788113	1.237048	-2.181051
H	-3.899893	3.277898	-1.448394
H	-4.484387	1.963229	-2.463875
H	-4.805626	1.952263	-0.730348
H	-4.894021	-0.422667	-1.081039
H	1.185180	0.804668	1.836731
H	-5.247720	-3.530810	0.317206
H	-5.787557	-2.421025	1.557993
H	-6.191996	-2.109237	-0.133644
H	-2.163584	-1.460717	1.265805
H	-3.339356	-2.281798	2.290993
H	-2.633775	-3.126318	0.931092
H	2.388886	2.451163	0.644797
H	1.595058	2.002250	-0.859954
H	1.866200	-2.842426	0.980466
H	0.306745	-2.198777	0.473025
H	0.906969	-1.846748	2.080744
H	3.563394	-2.649948	-0.479949
H	4.530203	-1.473922	-1.353248
H	4.738908	-2.041390	1.671503
H	7.076676	-1.485415	1.354526
H	6.775357	-1.113200	-0.426663

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	1.428847
O1	C10	1.331696
O2	C10	1.208644
O3	C18	1.212142
C4	C5	1.493982
C4	C6	1.520227
C4	C8	1.508779
C4	C7	1.509024
C5	C6	1.512703
C5	H23	1.086384
C5	C9	1.485868
C6	C10	1.477466
C6	H24	1.085004
C7	H27	1.089120
C7	H25	1.092080
C7	H26	1.092031
C8	H28	1.091792
C8	H29	1.092205
C8	H30	1.090177
C9	C11	1.335761
C9	H31	1.086492
C11	C13	1.497710
C11	C14	1.498303
C12	C16	1.505863
C12	H32	1.094002
C12	C15	1.523470
C13	H34	1.093153
C13	H35	1.090111
C13	H33	1.093531
C14	H36	1.089245
C14	H38	1.094060
C14	H37	1.092865
C15	H40	1.092989
C15	C18	1.512337
C15	H39	1.090221
C16	C17	1.341670
C16	C19	1.482901
C17	C18	1.469638
C17	C20	1.495416
C19	H41	1.088161
C19	H43	1.092401
C19	H42	1.092506
C20	C21	1.501882
C20	H45	1.092161
C20	H44	1.092470
C21	H46	1.086550
C21	C22	1.326709
C22	H48	1.083932
C22	H47	1.082933

Solvation input


CPCM Dielectric	-0.03144567Eh
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	-965.42616223	Eh
Nuclear Repulsion	1818.49932069	Eh
Electronic Energy	-2783.92548292	Eh
One Electron Energy	-4922.75469028	Eh
Two Electron Energy	2138.82920736	Eh
Potential Energy	-1926.41874410	Eh
Kinetic Energy	960.99258186	Eh
Virial Ratio	2.00461354
Dispersion correction	-0.024147387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.83800	14.95564	-1.88235
y	-11.42125	9.36736	-2.05389
z	-1.77366	1.93595	0.16229
μ [Debye]			7.09342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42616223	Eh
Final Single Point Energy	-965.45030962
CPCM Dielectric	-0.03144567	Eh
Nuclear Repulsion	1818.49932069	Eh
Dispersion correction	-0.024147387	Eh

Report data

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