Phenothrin_RR_CONF179_octanol

Title:	Phenothrin_RR_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417455
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF179_octanol
O	0.007579	-2.064753	-1.086197
O	-0.659540	0.070535	-1.003732
O	3.808589	1.792211	0.357535
C	-2.382629	-0.973216	1.401379
C	-3.237241	-0.873317	0.186097
C	-1.921927	-1.631131	0.108133
C	-2.767828	-1.935495	2.499080
C	-1.702007	0.271250	1.917793
C	-4.524392	-1.600035	0.044835
C	-0.816863	-1.089980	-0.701128
C	-5.098549	-1.911844	-1.120160
C	-6.424252	-2.607619	-1.176941
C	-4.486323	-1.594232	-2.449496
C	1.172962	-1.721042	-1.850464
C	2.283664	-1.277890	-0.942649
C	2.536888	0.074535	-0.752597
C	3.037686	-2.224040	-0.252849
C	3.513282	0.473891	0.150632
C	4.029871	-1.814532	0.624176
C	4.264838	-0.464532	0.842046
C	2.804815	2.717525	0.445301
C	3.080878	3.987095	-0.044615
C	1.580452	2.441195	1.043972
C	2.124882	4.986040	0.067025
C	0.630787	3.448267	1.138998
C	0.894339	4.721786	0.652876
H	-3.199615	0.095618	-0.305821
H	-1.995423	-2.712714	0.099702
H	-1.891907	-2.205968	3.091929
H	-3.201237	-2.859394	2.116570
H	-3.494472	-1.481536	3.175918
H	-0.739764	0.035731	2.377256
H	-2.325073	0.733545	2.686328
H	-1.536216	1.017387	1.144535
H	-5.041283	-1.868583	0.961930
H	-6.826261	-2.810259	-0.184159
H	-6.346584	-3.558934	-1.710164
H	-7.159253	-2.008765	-1.721445
H	-3.490848	-1.158669	-2.374626
H	-5.114941	-0.893849	-3.006999
H	-4.411291	-2.494344	-3.065678
H	0.937593	-0.964727	-2.599938
H	1.441508	-2.639353	-2.370417
H	1.968098	0.812062	-1.304632
H	2.851522	-3.280322	-0.405409
H	4.620109	-2.550018	1.155536
H	5.029022	-0.140233	1.537264
H	4.039287	4.188757	-0.507354
H	1.362473	1.456915	1.439286
H	2.344128	5.974471	-0.316296
H	-0.321827	3.231186	1.605800
H	0.148291	5.501507	0.732705

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	1.435395
O1	C10	1.333479
O2	C10	1.209593
O3	C18	1.366742
O3	C21	1.368017
C4	C8	1.509512
C4	C5	1.489044
C4	C7	1.509737
C4	C6	1.522361
C5	H27	1.087306
C5	C9	1.484868
C5	C6	1.520004
C6	H28	1.084110
C6	C10	1.472723
C7	H30	1.089838
C7	H29	1.091725
C7	H31	1.091879
C8	H34	1.087260
C8	H33	1.092050
C8	H32	1.092011
C9	H35	1.086443
C9	C11	1.335700
C11	C13	1.497609
C11	C12	1.498271
C12	H37	1.093325
C12	H38	1.093315
C12	H36	1.090087
C13	H40	1.093849
C13	H39	1.089170
C13	H41	1.093395
C14	H43	1.088928
C14	H42	1.090469
C14	C15	1.501390
C15	C16	1.388991
C15	C17	1.392686
C16	C18	1.388760
C16	H44	1.082687
C17	H45	1.083357
C17	C19	1.386110
C18	C20	1.386913
C19	C20	1.387507
C19	H46	1.082434
C20	H47	1.082809
C21	C23	1.390622
C21	C22	1.388538
C22	H48	1.083209
C22	C24	1.387185
C23	H49	1.082864
C23	C25	1.387475
C24	H50	1.082589
C24	C26	1.388268
C25	H51	1.082821
C25	C26	1.388389
C26	H52	1.082093

Solvation input


CPCM Dielectric	-0.02378844Eh
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	-1117.86839646	Eh
Nuclear Repulsion	2271.06787245	Eh
Electronic Energy	-3388.93626891	Eh
One Electron Energy	-6032.05270330	Eh
Two Electron Energy	2643.11643439	Eh
Potential Energy	-2230.67527802	Eh
Kinetic Energy	1112.80688156	Eh
Virial Ratio	2.00454842
Dispersion correction	-0.025825038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.37640	29.70060	-0.67579
y	-10.13509	9.03981	-1.09527
z	2.32750	-2.22532	0.10218
μ [Debye]			3.28154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86839646	Eh
Final Single Point Energy	-1117.8942215
CPCM Dielectric	-0.02378844	Eh
Nuclear Repulsion	2271.06787245	Eh
Dispersion correction	-0.025825038	Eh

Report data

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