Phenothrin_RS_CONF1199_octanol

Title:	Phenothrin_RS_CONF1199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417035
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_CONF1199_octanol
O	-2.272836	1.470187	-1.759654
O	-2.610985	2.410643	0.235313
O	2.649778	-0.045544	-1.526668
C	-3.109802	-1.138744	-0.425793
C	-3.269904	-0.593908	0.978826
C	-3.568597	0.273127	-0.214958
C	-4.141837	-2.125400	-0.912623
C	-1.717935	-1.427371	-0.926913
C	-2.093588	-0.350352	1.855416
C	-2.757675	1.483237	-0.522986
C	-1.478869	-1.297682	2.569190
C	-0.316411	-0.972930	3.456435
C	-1.881551	-2.739390	2.551305
C	-1.402673	2.543303	-2.149186
C	-0.049869	2.388419	-1.514822
C	0.704234	1.250373	-1.791237
C	0.445741	3.337674	-0.631185
C	1.935297	1.071257	-1.185661
C	1.691667	3.157602	-0.043504
C	2.443695	2.025400	-0.311130
C	3.197619	-0.828528	-0.550552
C	4.364460	-1.507284	-0.878545
C	2.608375	-0.997042	0.697173
C	4.946071	-2.357072	0.049981
C	3.210916	-1.841142	1.619482
C	4.378176	-2.522915	1.305606
H	-4.158264	-0.942744	1.499248
H	-4.623068	0.465946	-0.401538
H	-4.217457	-2.111315	-2.002443
H	-5.132897	-1.909042	-0.510358
H	-3.879023	-3.143035	-0.614945
H	-0.969783	-0.728451	-0.556027
H	-1.681168	-1.410082	-2.018021
H	-1.407176	-2.425678	-0.608909
H	-1.722621	0.666095	1.940402
H	-0.535810	-1.216500	4.499698
H	-0.041554	0.081053	3.409144
H	0.561119	-1.565009	3.183421
H	-1.045308	-3.369260	2.236075
H	-2.721594	-2.943912	1.889436
H	-2.156341	-3.078629	3.554132
H	-1.844764	3.512427	-1.913738
H	-1.337181	2.458282	-3.233481
H	0.336715	0.498377	-2.479995
H	-0.137870	4.220161	-0.401350
H	2.078538	3.903699	0.638447
H	3.412469	1.890873	0.153633
H	4.810244	-1.371048	-1.855885
H	1.689967	-0.485187	0.956629
H	5.854682	-2.884605	-0.210334
H	2.755232	-1.969263	2.592815
H	4.838001	-3.180355	2.031242

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	1.435443
O1	C10	1.328378
O2	C10	1.206904
O3	C18	1.368946
O3	C21	1.366015
C4	C8	1.507223
C4	C7	1.508506
C4	C6	1.499441
C4	C5	1.515069
C5	H27	1.087064
C5	C6	1.505353
C5	C9	1.487094
C6	H28	1.088072
C6	C10	1.488906
C7	H30	1.091251
C7	H29	1.092531
C7	H31	1.092366
C8	H33	1.091864
C8	H34	1.092847
C8	H32	1.088934
C9	H35	1.085359
C9	C11	1.335959
C11	C13	1.496995
C11	C12	1.497991
C12	H36	1.093554
C12	H38	1.093231
C12	H37	1.090258
C13	H39	1.093347
C13	H40	1.088840
C13	H41	1.093734
C14	H43	1.089593
C14	H42	1.090909
C14	C15	1.502160
C15	C16	1.392920
C15	C17	1.388355
C16	C18	1.383590
C16	H44	1.083954
C17	H45	1.082686
C17	C19	1.389290
C18	C20	1.390562
C19	H46	1.082306
C19	C20	1.385298
C20	H47	1.082878
C21	C23	1.390116
C21	C22	1.389175
C22	H48	1.082810
C22	C24	1.386568
C23	H49	1.082953
C23	C25	1.387881
C24	C26	1.388021
C24	H50	1.082418
C25	C26	1.387742
C25	H51	1.082331
C26	H52	1.081764

Solvation input


CPCM Dielectric	-0.02570813Eh
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	-1117.86149179	Eh
Nuclear Repulsion	2348.45804562	Eh
Electronic Energy	-3466.31953741	Eh
One Electron Energy	-6186.47396193	Eh
Two Electron Energy	2720.15442452	Eh
Potential Energy	-2230.67623827	Eh
Kinetic Energy	1112.81474648	Eh
Virial Ratio	2.00453512
Dispersion correction	-0.029226693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79139	10.94816	0.15677
y	-16.35392	15.55341	-0.80051
z	11.04705	-11.19546	-0.14841
μ [Debye]			2.10742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86149179	Eh
Final Single Point Energy	-1117.89071848
CPCM Dielectric	-0.02570813	Eh
Nuclear Repulsion	2348.45804562	Eh
Dispersion correction	-0.029226693	Eh

Report data

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