Phenothrin_RR_CONF490_octanol

Title:	Phenothrin_RR_CONF490_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417358
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_CONF490_octanol
O	-0.064600	-1.693958	-1.705532
O	-1.028349	0.086457	-0.757689
O	3.226675	1.815571	1.407461
C	-2.478077	-2.206850	0.846207
C	-3.419438	-1.580998	-0.139531
C	-2.070686	-2.063161	-0.613238
C	-2.748252	-3.615486	1.314588
C	-1.854413	-1.337236	1.909514
C	-4.644155	-2.275273	-0.605599
C	-1.033558	-1.094379	-1.014415
C	-5.891136	-1.976049	-0.231101
C	-7.065597	-2.736328	-0.768010
C	-6.235895	-0.889382	0.740231
C	1.074793	-0.910683	-2.085592
C	2.022840	-0.741808	-0.932627
C	2.182974	0.498111	-0.327155
C	2.728738	-1.842576	-0.453401
C	3.061580	0.635408	0.741260
C	3.589368	-1.696805	0.622611
C	3.765982	-0.458505	1.222334
C	3.179486	3.007125	0.736710
C	3.821459	3.197537	-0.480838
C	2.511989	4.054162	1.355003
C	3.776674	4.447474	-1.081049
C	2.487184	5.302393	0.749327
C	3.112296	5.503687	-0.472680
H	-3.499540	-0.501814	-0.049552
H	-2.057486	-2.993904	-1.170633
H	-3.485916	-3.614505	2.120084
H	-1.836658	-4.073973	1.702560
H	-3.129098	-4.258498	0.521762
H	-0.859356	-1.696373	2.180741
H	-2.469452	-1.368035	2.811345
H	-1.765116	-0.293687	1.615785
H	-4.503392	-3.095789	-1.303686
H	-7.627964	-3.211981	0.039881
H	-6.767594	-3.513030	-1.472326
H	-7.766231	-2.070372	-1.278957
H	-6.888770	-0.144740	0.278024
H	-5.367406	-0.369521	1.139356
H	-6.792405	-1.297785	1.587580
H	0.767293	0.051716	-2.497254
H	1.543410	-1.481674	-2.886278
H	1.619307	1.348498	-0.691014
H	2.609891	-2.811179	-0.923667
H	4.141474	-2.550380	0.994063
H	4.444655	-0.340057	2.057734
H	4.354347	2.385960	-0.959815
H	2.020023	3.892634	2.305750
H	4.273725	4.594776	-2.030920
H	1.967864	6.117945	1.235132
H	3.085564	6.476016	-0.946629

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	1.433939
O1	C10	1.332673
O2	C10	1.208432
O3	C21	1.368187
O3	C18	1.365234
C4	C7	1.508851
C4	C6	1.522036
C4	C5	1.499844
C4	C8	1.508578
C5	H27	1.085887
C5	C9	1.482960
C5	C6	1.508646
C6	H28	1.084964
C6	C10	1.474827
C7	H30	1.091667
C7	H29	1.092233
C7	H31	1.089533
C8	H34	1.087771
C8	H32	1.092100
C8	H33	1.092026
C9	C11	1.335944
C9	H35	1.086456
C11	C13	1.497728
C11	C12	1.498551
C12	H38	1.093367
C12	H37	1.090015
C12	H36	1.093248
C13	H40	1.088039
C13	H39	1.092874
C13	H41	1.092930
C14	C15	1.502212
C14	H42	1.090978
C14	H43	1.089372
C15	C16	1.389114
C15	C17	1.392709
C16	H44	1.083177
C16	C18	1.390075
C17	H45	1.083267
C17	C19	1.385545
C18	C20	1.387177
C19	C20	1.387172
C19	H46	1.082307
C20	H47	1.082830
C21	C23	1.387128
C21	C22	1.389536
C22	H48	1.082611
C22	C24	1.387300
C23	C25	1.387638
C23	H49	1.082609
C24	C26	1.388199
C24	H50	1.082133
C25	H51	1.082047
C25	C26	1.387294
C26	H52	1.082019

Solvation input


CPCM Dielectric	-0.02474077Eh
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	-1117.86977526	Eh
Nuclear Repulsion	2198.17702055	Eh
Electronic Energy	-3316.04679581	Eh
One Electron Energy	-5886.37796365	Eh
Two Electron Energy	2570.33116784	Eh
Potential Energy	-2230.69063182	Eh
Kinetic Energy	1112.82085656	Eh
Virial Ratio	2.00453705
Dispersion correction	-0.023643668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.74198	31.60094	-0.14104
y	-14.11304	13.28262	-0.83042
z	4.09795	-4.49961	-0.40166
μ [Debye]			2.37194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86977526	Eh
Final Single Point Energy	-1117.89341893
CPCM Dielectric	-0.02474077	Eh
Nuclear Repulsion	2198.17702055	Eh
Dispersion correction	-0.023643668	Eh

Report data

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