Phenothrin_RR_CONF74_octanol

Title:	Phenothrin_RR_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417308
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_CONF74_octanol
O	0.424582	-2.422367	0.068198
O	-0.422168	-1.290407	-1.670597
O	3.344848	1.724646	0.837380
C	-2.197947	-0.160724	0.708104
C	-3.006385	-1.037033	-0.202120
C	-1.694861	-1.548974	0.340812
C	-2.640955	0.020137	2.138796
C	-1.543378	1.068199	0.128912
C	-4.265760	-1.684892	0.231120
C	-0.532031	-1.723675	-0.548955
C	-5.484708	-1.402080	-0.237326
C	-6.692110	-2.144838	0.249134
C	-5.759591	-0.356939	-1.275734
C	1.647886	-2.689984	-0.609776
C	2.744252	-1.742764	-0.203502
C	2.484376	-0.420998	0.140421
C	4.056241	-2.206549	-0.207486
C	3.538731	0.428329	0.454281
C	5.097691	-1.352423	0.120880
C	4.848951	-0.028888	0.447784
C	2.317126	2.465738	0.320637
C	1.631315	3.290929	1.200518
C	2.004368	2.459528	-1.033883
C	0.629871	4.122722	0.719470
C	0.991478	3.286145	-1.498037
C	0.301180	4.120768	-0.628724
H	-2.970029	-0.737480	-1.244899
H	-1.755709	-2.274046	1.145867
H	-3.056903	-0.889341	2.571280
H	-3.405710	0.797183	2.204918
H	-1.801357	0.329241	2.764632
H	-0.616544	1.307065	0.655735
H	-2.211469	1.924715	0.241777
H	-1.315958	0.975052	-0.931018
H	-4.177916	-2.456740	0.990795
H	-6.435966	-2.921028	0.970507
H	-7.222330	-2.619740	-0.581055
H	-7.407694	-1.467273	0.722914
H	-4.904324	0.283697	-1.483847
H	-6.584411	0.287707	-0.961840
H	-6.070890	-0.815463	-2.218725
H	1.506640	-2.664292	-1.692482
H	1.921239	-3.710676	-0.341523
H	1.471354	-0.040488	0.171594
H	4.263646	-3.239096	-0.461438
H	6.115843	-1.719510	0.122176
H	5.659789	0.641262	0.703846
H	1.886132	3.287012	2.253042
H	2.543364	1.825002	-1.726428
H	0.099871	4.767658	1.408568
H	0.747150	3.279549	-2.552534
H	-0.485292	4.764276	-1.000560

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	1.423987
O1	C10	1.335723
O2	C10	1.207424
O3	C18	1.365574
O3	C21	1.368376
C4	C7	1.508591
C4	C8	1.508037
C4	C6	1.521590
C4	C5	1.499999
C5	H27	1.085561
C5	C9	1.481028
C5	C6	1.508958
C6	H28	1.085148
C6	C10	1.474578
C7	H30	1.092256
C7	H31	1.091852
C7	H29	1.089590
C8	H33	1.092110
C8	H34	1.088048
C8	H32	1.092529
C9	C11	1.336136
C9	H35	1.086541
C11	C12	1.498717
C11	C13	1.498723
C12	H38	1.093445
C12	H36	1.090165
C12	H37	1.093562
C13	H39	1.088672
C13	H40	1.092898
C13	H41	1.093793
C14	C15	1.504760
C14	H42	1.092183
C14	H43	1.090181
C15	C17	1.391556
C15	C16	1.390282
C16	C18	1.389795
C16	H44	1.082577
C17	H45	1.083357
C17	C19	1.386353
C18	C20	1.387720
C19	C20	1.385815
C19	H46	1.082307
C20	H47	1.082648
C21	C23	1.390173
C21	C22	1.387612
C22	H48	1.082938
C22	C24	1.387868
C23	H49	1.082940
C23	C25	1.387329
C24	H50	1.082450
C24	C26	1.387685
C25	C26	1.388817
C25	H51	1.082453
C26	H52	1.082083

Solvation input


CPCM Dielectric	-0.02478543Eh
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	-1117.86967137	Eh
Nuclear Repulsion	2286.13330605	Eh
Electronic Energy	-3404.00297741	Eh
One Electron Energy	-6061.86760894	Eh
Two Electron Energy	2657.86463153	Eh
Potential Energy	-2230.66580250	Eh
Kinetic Energy	1112.79613113	Eh
Virial Ratio	2.00455927
Dispersion correction	-0.026838609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.09640	31.52281	-0.57359
y	-1.06677	0.75738	-0.30939
z	1.71212	-1.25450	0.45761
μ [Debye]			2.02411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86967137	Eh
Final Single Point Energy	-1117.89650997
CPCM Dielectric	-0.02478543	Eh
Nuclear Repulsion	2286.13330605	Eh
Dispersion correction	-0.026838609	Eh

Report data

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