Phenothrin_RS_CONF626_octanol

Title:	Phenothrin_RS_CONF626_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416884
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_CONF626_octanol
O	-1.670798	2.064917	-0.622712
O	-1.479656	0.822234	1.219756
O	3.784500	-0.223257	-0.039929
C	-4.032827	-0.545646	-0.040278
C	-4.556697	0.367882	1.025447
C	-3.557150	0.898143	0.002716
C	-4.960215	-0.879161	-1.183681
C	-3.100420	-1.679584	0.306241
C	-4.248945	0.206890	2.459702
C	-2.154825	1.231723	0.306373
C	-5.121040	0.351172	3.464370
C	-4.679235	0.168552	4.886132
C	-6.568177	0.712937	3.310511
C	-0.276556	2.355435	-0.579518
C	0.566067	1.168584	-0.962198
C	1.801783	0.987607	-0.355068
C	0.149112	0.276899	-1.945964
C	2.611793	-0.077339	-0.724586
C	0.962233	-0.789891	-2.297969
C	2.195728	-0.980852	-1.693638
C	4.905809	-0.678165	-0.678580
C	5.275228	-0.222286	-1.938824
C	5.708427	-1.574826	0.012561
C	6.455356	-0.681268	-2.505610
C	6.891393	-2.016910	-0.562621
C	7.268162	-1.577524	-1.823995
H	-5.551736	0.748198	0.822810
H	-3.988629	1.535422	-0.760580
H	-4.396401	-1.130767	-2.084593
H	-5.624200	-0.048844	-1.428582
H	-5.584633	-1.739474	-0.932982
H	-2.449782	-1.914421	-0.538955
H	-3.685301	-2.575019	0.526438
H	-2.465401	-1.490462	1.167201
H	-3.232158	-0.055947	2.722890
H	-5.221368	-0.651369	5.365550
H	-4.888814	1.062911	5.479932
H	-3.612547	-0.042245	4.964441
H	-6.747404	1.740002	3.636751
H	-7.189530	0.077981	3.945331
H	-6.942655	0.619892	2.294198
H	0.014676	2.741133	0.399836
H	-0.142814	3.162615	-1.300955
H	2.137639	1.670045	0.417440
H	-0.806257	0.403452	-2.439242
H	0.631078	-1.490343	-3.053803
H	2.812343	-1.826082	-1.971826
H	4.656263	0.486225	-2.475174
H	5.409790	-1.919184	0.994928
H	6.742573	-0.326770	-3.487249
H	7.516508	-2.714915	-0.020681
H	8.188449	-1.928125	-2.272265

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	1.338541
O1	C14	1.424843
O2	C10	1.207395
O3	C18	1.365756
O3	C21	1.368265
C4	C8	1.508401
C4	C7	1.509520
C4	C6	1.520738
C4	C5	1.498247
C5	C6	1.525205
C5	H27	1.084345
C5	C9	1.475709
C6	C10	1.473092
C6	H28	1.083937
C7	H29	1.092170
C7	H30	1.090999
C7	H31	1.092193
C8	H34	1.086402
C8	H33	1.091960
C8	H32	1.092170
C9	C11	1.338180
C9	H35	1.082685
C11	C12	1.499983
C11	C13	1.499584
C12	H37	1.093801
C12	H38	1.090133
C12	H36	1.093627
C13	H41	1.087099
C13	H39	1.092436
C13	H40	1.091900
C14	H42	1.092114
C14	C15	1.505016
C14	H43	1.090824
C15	C17	1.391671
C15	C16	1.388652
C16	C18	1.388081
C16	H44	1.084108
C17	H45	1.082621
C17	C19	1.386764
C18	C20	1.388707
C19	C20	1.386792
C19	H46	1.082396
C20	H47	1.082597
C21	C23	1.387758
C21	C22	1.390148
C22	H48	1.082948
C22	C24	1.387304
C23	C25	1.387689
C23	H49	1.082964
C24	H50	1.082487
C24	C26	1.388714
C25	H51	1.082441
C25	C26	1.387833
C26	H52	1.082033

Solvation input


CPCM Dielectric	-0.02621652Eh
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	-1117.86704689	Eh
Nuclear Repulsion	2173.41380465	Eh
Electronic Energy	-3291.28085154	Eh
One Electron Energy	-5836.87053054	Eh
Two Electron Energy	2545.58967901	Eh
Potential Energy	-2230.66920502	Eh
Kinetic Energy	1112.80215813	Eh
Virial Ratio	2.00455147
Dispersion correction	-0.023569754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.85658	31.19867	-0.65791
y	-5.30409	5.32944	0.02535
z	9.31208	-10.56884	-1.25676
μ [Debye]			3.60626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86704689	Eh
Final Single Point Energy	-1117.89061664
CPCM Dielectric	-0.02621652	Eh
Nuclear Repulsion	2173.41380465	Eh
Dispersion correction	-0.023569754	Eh

Report data

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