Phenothrin_RR_CONF398_octanol

Title:	Phenothrin_RR_CONF398_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461801
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF398_octanol
O	0.049983	-2.687319	-1.080085
O	-0.417657	-2.260402	1.060638
O	2.939941	1.935538	1.199252
C	-3.032121	-3.899808	0.508684
C	-3.318458	-2.453045	0.307457
C	-2.125460	-3.088813	-0.401853
C	-3.883402	-4.926895	-0.199402
C	-2.553455	-4.368401	1.860956
C	-4.465211	-1.946544	-0.485000
C	-0.774311	-2.643649	-0.028407
C	-4.566158	-0.703131	-0.964168
C	-5.773777	-0.259666	-1.731693
C	-3.504330	0.338910	-0.788218
C	1.346211	-2.114262	-0.917589
C	1.285613	-0.618874	-0.765703
C	2.135511	0.015251	0.129529
C	0.411642	0.141563	-1.538209
C	2.107904	1.397677	0.259822
C	0.380248	1.519198	-1.386476
C	1.220453	2.160655	-0.487848
C	3.477857	3.181308	1.025150
C	4.001338	3.598716	-0.192972
C	3.540880	4.003694	2.141157
C	4.575911	4.857813	-0.287060
C	4.130852	5.255336	2.035220
C	4.642468	5.691687	0.821394
H	-3.022614	-1.822098	1.141386
H	-2.256577	-3.279482	-1.460865
H	-3.343745	-5.871802	-0.286163
H	-4.167278	-4.620793	-1.206165
H	-4.800152	-5.122772	0.360527
H	-3.409881	-4.688983	2.456852
H	-2.036796	-3.596959	2.425613
H	-1.883186	-5.224756	1.766636
H	-5.283806	-2.636291	-0.668950
H	-6.521225	-1.048386	-1.816313
H	-5.501720	0.056947	-2.742252
H	-6.247724	0.603568	-1.256630
H	-3.205983	0.749296	-1.755951
H	-2.608615	-0.032265	-0.293906
H	-3.881449	1.181766	-0.203390
H	1.879768	-2.384370	-1.829231
H	1.875180	-2.571898	-0.079617
H	2.817566	-0.564535	0.740882
H	-0.251178	-0.332614	-2.250874
H	-0.309848	2.109218	-1.975732
H	1.172291	3.236051	-0.375226
H	3.966942	2.953492	-1.061846
H	3.134749	3.663018	3.085428
H	4.980036	5.184184	-1.236659
H	4.180250	5.894181	2.907600
H	5.093552	6.671775	0.739975

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	C14	1.426536
O1	C10	1.336935
O2	C10	1.208346
O3	C18	1.365324
O3	C21	1.368067
C4	C5	1.488491
C4	C8	1.509086
C4	C6	1.519482
C4	C7	1.510289
C5	H27	1.086764
C5	C9	1.483096
C5	C6	1.526619
C6	C10	1.470795
C6	H28	1.083999
C7	H29	1.091607
C7	H30	1.089888
C7	H31	1.091934
C8	H33	1.086691
C8	H34	1.091559
C8	H32	1.091481
C9	C11	1.336364
C9	H35	1.086134
C11	C13	1.498094
C11	C12	1.498032
C12	H37	1.093384
C12	H38	1.093382
C12	H36	1.089917
C13	H41	1.093000
C13	H40	1.088311
C13	H39	1.092673
C14	C15	1.504303
C14	H42	1.090290
C14	H43	1.091529
C15	C16	1.387761
C15	C17	1.392428
C16	H44	1.084022
C16	C18	1.388827
C17	H45	1.082620
C17	C19	1.386321
C18	C20	1.388782
C19	H46	1.082395
C19	C20	1.387423
C20	H47	1.082349
C21	C23	1.387718
C21	C22	1.389994
C22	C24	1.387196
C22	H48	1.082792
C23	C25	1.387767
C23	H49	1.082890
C24	C26	1.388685
C24	H50	1.082392
C25	C26	1.387633
C25	H51	1.082409
C26	H52	1.081979

Solvation input


CPCM Dielectric	-0.02536966Eh
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	-1117.86865348	Eh
Nuclear Repulsion	2202.32983053	Eh
Electronic Energy	-3320.19848401	Eh
One Electron Energy	-5894.49743204	Eh
Two Electron Energy	2574.29894802	Eh
Potential Energy	-2230.68172804	Eh
Kinetic Energy	1112.81307455	Eh
Virial Ratio	2.00454306
Dispersion correction	-0.024690847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.92880	27.47885	-0.44995
y	-10.96389	11.25774	0.29384
z	-4.62069	3.29034	-1.33035
μ [Debye]			3.64696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86865348	Eh
Final Single Point Energy	-1117.89334433
CPCM Dielectric	-0.02536966	Eh
Nuclear Repulsion	2202.32983053	Eh
Dispersion correction	-0.024690847	Eh

Report data

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