Phenothrin_RS_CONF324_octanol

Title:	Phenothrin_RS_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405989
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_RS_CONF324_octanol
O	-1.829100	1.197609	-0.088080
O	-3.526578	1.893141	1.170465
O	2.970055	0.155416	-1.476420
C	-3.474951	-1.138728	-1.031296
C	-2.961238	-1.576586	0.296646
C	-3.690633	-0.232536	0.165710
C	-4.736507	-1.808242	-1.528960
C	-2.533373	-0.790292	-2.159239
C	-1.517196	-1.664312	0.621052
C	-3.023775	1.047990	0.463009
C	-1.040019	-1.632548	1.867728
C	0.420996	-1.782654	2.152207
C	-1.938687	-1.449158	3.058234
C	-1.075656	2.369004	0.238109
C	0.170286	2.356583	-0.597436
C	1.004430	1.241411	-0.600902
C	0.500523	3.465752	-1.366343
C	2.155139	1.247959	-1.376084
C	1.658613	3.462825	-2.131754
C	2.492509	2.357570	-2.140638
C	3.285850	-0.580604	-0.368139
C	3.370409	-1.956972	-0.528011
C	3.578554	0.010058	0.855329
C	3.755834	-2.746928	0.545290
C	3.952067	-0.794038	1.922237
C	4.041969	-2.171836	1.775608
H	-3.575354	-2.312333	0.811239
H	-4.700294	-0.232253	0.559644
H	-5.419192	-2.056541	-0.715135
H	-4.496341	-2.735994	-2.052527
H	-5.273084	-1.162872	-2.227451
H	-2.381926	-1.674898	-2.781378
H	-1.552162	-0.450632	-1.842414
H	-2.963076	-0.015531	-2.796653
H	-0.822373	-1.799148	-0.202300
H	0.811601	-0.899465	2.664213
H	1.003509	-1.936936	1.244317
H	0.607632	-2.629548	2.818629
H	-1.367611	-1.257561	3.966601
H	-2.544790	-2.339089	3.244549
H	-2.633111	-0.618069	2.925639
H	-0.830209	2.357064	1.303586
H	-1.657255	3.270326	0.037872
H	0.750946	0.370466	-0.007048
H	-0.149696	4.331539	-1.372843
H	1.913799	4.328596	-2.728520
H	3.394533	2.347344	-2.739348
H	3.141038	-2.402850	-1.487904
H	3.524743	1.084485	0.979389
H	3.822106	-3.819662	0.417529
H	4.180380	-0.333664	2.874885
H	4.335523	-2.790807	2.612755

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	1.430470
O1	C10	1.324135
O2	C10	1.211439
O3	C18	1.366677
O3	C21	1.367384
C4	C6	1.516749
C4	C8	1.510044
C4	C5	1.489648
C4	C7	1.512429
C5	C9	1.482630
C5	H27	1.087781
C5	C6	1.534807
C6	C10	1.474053
C6	H28	1.083789
C7	H30	1.092028
C7	H31	1.091928
C7	H29	1.090881
C8	H34	1.091419
C8	H33	1.085598
C8	H32	1.092026
C9	C11	1.335256
C9	H35	1.085757
C11	C13	1.502844
C11	C12	1.496003
C12	H36	1.093044
C12	H38	1.093700
C12	H37	1.089674
C13	H40	1.092727
C13	H39	1.089939
C13	H41	1.091107
C14	H42	1.093448
C14	H43	1.091207
C14	C15	1.500220
C15	C17	1.389435
C15	C16	1.392629
C16	H44	1.084187
C16	C18	1.387473
C17	H45	1.082781
C17	C19	1.388177
C18	C20	1.389100
C19	C20	1.384576
C19	H46	1.082039
C20	H47	1.082684
C21	C22	1.388200
C21	C23	1.389759
C22	C24	1.387284
C22	H48	1.082965
C23	H49	1.082903
C23	C25	1.387218
C24	C26	1.387907
C24	H50	1.082346
C25	H51	1.082409
C25	C26	1.388492
C26	H52	1.081718

Solvation input


CPCM Dielectric	-0.02500939Eh
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	-1117.86317610	Eh
Nuclear Repulsion	2351.23921573	Eh
Electronic Energy	-3469.10239183	Eh
One Electron Energy	-6191.58939351	Eh
Two Electron Energy	2722.48700168	Eh
Potential Energy	-2230.68093016	Eh
Kinetic Energy	1112.81775405	Eh
Virial Ratio	2.00453392
Dispersion correction	-0.029601818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.23389	12.89321	0.65932
y	-12.86725	12.15740	-0.70984
z	5.10266	-5.12416	-0.02150
μ [Debye]			2.46311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8631761	Eh
Final Single Point Energy	-1117.89277792
CPCM Dielectric	-0.02500939	Eh
Nuclear Repulsion	2351.23921573	Eh
Dispersion correction	-0.029601818	Eh

Report data

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