Phenothrin_RS_CONF24_octanol

Title:	Phenothrin_RS_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410183
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_CONF24_octanol
O	-2.096220	1.328354	-0.491873
O	-1.697627	1.712572	1.664367
O	2.914231	0.682197	-0.686147
C	-3.567636	-1.208006	0.338500
C	-2.142450	-1.633019	0.175255
C	-2.487259	-0.421839	1.056325
C	-4.425559	-2.055718	1.249918
C	-4.356152	-0.635615	-0.814547
C	-1.405649	-1.530746	-1.097284
C	-2.062315	0.963255	0.787132
C	-0.376769	-2.301208	-1.471556
C	0.276242	-2.097419	-2.805816
C	0.221650	-3.407884	-0.658589
C	-1.599651	2.620340	-0.827235
C	-0.110104	2.737530	-0.652865
C	0.715413	1.625764	-0.761137
C	0.452968	3.987067	-0.411645
C	2.083396	1.767966	-0.582020
C	1.825722	4.120357	-0.274012
C	2.652410	3.007684	-0.342196
C	2.824122	-0.342847	0.209552
C	2.044928	-0.306225	1.360879
C	3.603064	-1.461049	-0.074193
C	2.057607	-1.396498	2.222483
C	3.607396	-2.536303	0.799076
C	2.834298	-2.513001	1.953241
H	-1.863335	-2.485647	0.783981
H	-2.420760	-0.626822	2.118622
H	-5.248131	-1.471477	1.667956
H	-3.854338	-2.467882	2.082935
H	-4.858794	-2.893110	0.698986
H	-4.868691	-1.447801	-1.334113
H	-3.764313	-0.105033	-1.554061
H	-5.122521	0.051344	-0.450445
H	-1.738306	-0.781860	-1.805465
H	1.328911	-1.825196	-2.685432
H	-0.207784	-1.313688	-3.388874
H	0.262000	-3.016041	-3.398896
H	-0.116398	-3.437197	0.375160
H	1.310495	-3.328458	-0.647567
H	-0.009235	-4.377795	-1.108926
H	-2.115271	3.395035	-0.255552
H	-1.870650	2.752935	-1.875330
H	0.307061	0.641983	-0.965343
H	-0.184881	4.858283	-0.323544
H	2.256510	5.095371	-0.086672
H	3.722972	3.100608	-0.210583
H	1.432789	0.552328	1.604383
H	4.205586	-1.480231	-0.974053
H	1.450293	-1.360900	3.117956
H	4.217588	-3.400645	0.569884
H	2.836556	-3.355493	2.632114

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	1.424176
O1	C10	1.330526
O2	C10	1.209965
O3	C18	1.371140
O3	C21	1.364226
C4	C8	1.509605
C4	C7	1.511731
C4	C5	1.496142
C4	C6	1.516755
C5	C9	1.474005
C5	H27	1.084171
C5	C6	1.536924
C6	H28	1.083935
C6	C10	1.473610
C7	H30	1.090912
C7	H29	1.092116
C7	H31	1.091991
C8	H34	1.091698
C8	H33	1.085666
C8	H32	1.091921
C9	C11	1.338763
C9	H35	1.083056
C11	C12	1.499401
C11	C13	1.497916
C12	H38	1.093532
C12	H36	1.093942
C12	H37	1.090171
C13	H41	1.094001
C13	H40	1.091794
C13	H39	1.088013
C14	H43	1.090653
C14	C15	1.504290
C14	H42	1.092171
C15	C16	1.388965
C15	C17	1.391611
C16	C18	1.386969
C16	H44	1.084563
C17	C19	1.386060
C17	H45	1.083342
C18	C20	1.384989
C19	H46	1.082279
C19	C20	1.387841
C20	H47	1.082617
C21	C22	1.390697
C21	C23	1.391991
C22	H48	1.082184
C22	C24	1.389682
C23	C25	1.385203
C23	H49	1.083120
C24	H50	1.082575
C24	C26	1.386477
C25	H51	1.082567
C25	C26	1.389360
C26	H52	1.081973

Solvation input


CPCM Dielectric	-0.02569814Eh
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	-1117.86463463	Eh
Nuclear Repulsion	2400.37900272	Eh
Electronic Energy	-3518.24363736	Eh
One Electron Energy	-6290.48128687	Eh
Two Electron Energy	2772.23764951	Eh
Potential Energy	-2230.67103770	Eh
Kinetic Energy	1112.80640306	Eh
Virial Ratio	2.00454547
Dispersion correction	-0.030591261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.20679	13.48126	-0.72553
y	-17.82461	17.17595	-0.64865
z	-4.71328	3.96475	-0.74853
μ [Debye]			3.12077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86463463	Eh
Final Single Point Energy	-1117.8952259
CPCM Dielectric	-0.02569814	Eh
Nuclear Repulsion	2400.37900272	Eh
Dispersion correction	-0.030591261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License