Phenothrin_RS_CONF524_octanol

Title:	Phenothrin_RS_CONF524_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405947
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_CONF524_octanol
O	-1.086219	1.956701	0.741762
O	-1.185529	-0.269934	0.840496
O	3.329532	-0.851191	-2.080771
C	-4.124384	0.210513	-0.147660
C	-4.239208	0.099565	1.340167
C	-3.201296	1.040249	0.729539
C	-5.198661	0.998002	-0.859661
C	-3.591836	-0.933677	-0.973861
C	-3.890023	-1.115764	2.100227
C	-1.750175	0.796114	0.781364
C	-4.571197	-1.603397	3.144524
C	-4.115352	-2.853994	3.836289
C	-5.807091	-0.994729	3.735848
C	0.337114	1.896158	0.669705
C	0.818707	1.415532	-0.671204
C	1.859076	0.499322	-0.736963
C	0.247587	1.896676	-1.847137
C	2.338041	0.084188	-1.973849
C	0.719225	1.456519	-3.073637
C	1.772253	0.555606	-3.147662
C	4.446738	-0.752826	-1.297771
C	5.064026	0.464851	-1.036172
C	4.985999	-1.937427	-0.815568
C	6.228629	0.484661	-0.281819
C	6.156741	-1.902511	-0.071926
C	6.780664	-0.693396	0.203091
H	-5.067473	0.662437	1.754444
H	-3.459195	2.091180	0.790136
H	-6.043757	0.353622	-1.111116
H	-4.819648	1.426613	-1.789919
H	-5.578253	1.816940	-0.246800
H	-2.876512	-1.565828	-0.455709
H	-3.108304	-0.561223	-1.879247
H	-4.421964	-1.570874	-1.285382
H	-3.012509	-1.664799	1.781965
H	-3.917452	-2.665881	4.895569
H	-3.207176	-3.265545	3.394689
H	-4.887103	-3.628368	3.801308
H	-6.192483	-0.138238	3.184749
H	-5.622651	-0.668530	4.764266
H	-6.609847	-1.735769	3.788946
H	0.744385	1.281876	1.475428
H	0.662958	2.922476	0.842899
H	2.286873	0.104739	0.177714
H	-0.565128	2.611446	-1.811842
H	0.272555	1.827009	-3.987217
H	2.148019	0.218639	-4.105491
H	4.652211	1.390505	-1.418833
H	4.493913	-2.878624	-1.027304
H	6.709726	1.433001	-0.079043
H	6.576714	-2.828167	0.300206
H	7.690677	-0.668873	0.788013

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	1.426441
O1	C10	1.337673
O2	C10	1.207800
O3	C21	1.367814
O3	C18	1.367268
C4	C6	1.519879
C4	C7	1.510349
C4	C5	1.496370
C4	C8	1.508438
C5	H27	1.083731
C5	C6	1.528075
C5	C9	1.475346
C6	C10	1.472427
C6	H28	1.083808
C7	H30	1.092126
C7	H31	1.091031
C7	H29	1.092082
C8	H33	1.091902
C8	H32	1.086179
C8	H34	1.091869
C9	C11	1.338783
C9	H35	1.082941
C11	C12	1.500109
C11	C13	1.499191
C12	H37	1.090490
C12	H38	1.093837
C12	H36	1.093904
C13	H40	1.094563
C13	H41	1.093790
C13	H39	1.088951
C14	H42	1.091971
C14	H43	1.090642
C14	C15	1.503652
C15	C16	1.387852
C15	C17	1.393017
C16	H44	1.084131
C16	C18	1.389831
C17	C19	1.385815
C17	H45	1.082889
C18	C20	1.385708
C19	C20	1.387801
C19	H46	1.082315
C20	H47	1.082674
C21	C23	1.388021
C21	C22	1.390042
C22	C24	1.387711
C22	H48	1.082985
C23	C25	1.387393
C23	H49	1.082974
C24	H50	1.082553
C24	C26	1.388416
C25	H51	1.082450
C25	C26	1.388119
C26	H52	1.082062

Solvation input


CPCM Dielectric	-0.02591485Eh
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	-1117.86739819	Eh
Nuclear Repulsion	2191.22099722	Eh
Electronic Energy	-3309.08839541	Eh
One Electron Energy	-5872.53672608	Eh
Two Electron Energy	2563.44833067	Eh
Potential Energy	-2230.66510683	Eh
Kinetic Energy	1112.79770865	Eh
Virial Ratio	2.00455581
Dispersion correction	-0.023345109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99613	30.40611	-0.59002
y	-5.12179	6.29784	1.17605
z	11.76430	-11.47461	0.28970
μ [Debye]			3.42450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86739819	Eh
Final Single Point Energy	-1117.8907433
CPCM Dielectric	-0.02591485	Eh
Nuclear Repulsion	2191.22099722	Eh
Dispersion correction	-0.023345109	Eh

Report data

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