Phenothrin_RS_CONF144_octanol

Title:	Phenothrin_RS_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462154
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF144_octanol
O	-1.932364	2.163014	-0.352094
O	-3.020073	0.588821	-1.505463
O	2.862289	0.452807	0.710088
C	-4.886434	0.297307	0.948456
C	-3.663414	-0.465870	1.325283
C	-3.542702	0.976046	0.802361
C	-5.732223	0.835517	2.080005
C	-5.709899	-0.107170	-0.249741
C	-3.162507	-1.623209	0.546302
C	-2.848582	1.195894	-0.475960
C	-1.898253	-2.051399	0.595642
C	-1.442021	-3.252853	-0.170732
C	-0.855549	-1.347168	1.417554
C	-1.018749	2.362039	-1.439630
C	0.054544	1.311008	-1.416493
C	1.030306	1.364468	-0.426298
C	0.063639	0.262800	-2.329128
C	1.990209	0.368137	-0.337529
C	1.032015	-0.727120	-2.235332
C	1.994155	-0.691105	-1.237845
C	4.166569	0.065496	0.583127
C	4.757645	-0.501841	1.704501
C	4.906200	0.277538	-0.574425
C	6.097019	-0.859302	1.665842
C	6.242018	-0.097445	-0.601961
C	6.844262	-0.665957	0.511905
H	-3.454702	-0.521034	2.391216
H	-3.308784	1.715971	1.559007
H	-6.286331	1.723094	1.767594
H	-5.128881	1.108916	2.946965
H	-6.458675	0.088105	2.405823
H	-5.134196	-0.552211	-1.055400
H	-6.239779	0.754692	-0.659928
H	-6.462750	-0.835743	0.058429
H	-3.874866	-2.161797	-0.071011
H	-0.659196	-2.982930	-0.885069
H	-2.254865	-3.725106	-0.722732
H	-1.005375	-4.001844	0.495768
H	-1.061737	-1.434291	2.487858
H	-0.811923	-0.279351	1.194233
H	0.138913	-1.759764	1.248013
H	-0.597824	3.351869	-1.267555
H	-1.542335	2.381280	-2.396205
H	1.040731	2.178634	0.289939
H	-0.685337	0.214145	-3.108501
H	1.032546	-1.547582	-2.941253
H	2.729572	-1.482396	-1.166498
H	4.170546	-0.654097	2.601844
H	4.455423	0.730790	-1.448309
H	6.554669	-1.297533	2.543552
H	6.816012	0.063417	-1.505569
H	7.887124	-0.952757	0.481587

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	1.434238
O1	C10	1.337953
O2	C10	1.207404
O3	C18	1.365721
O3	C21	1.366483
C4	C6	1.512497
C4	C7	1.511765
C4	C5	1.490039
C4	C8	1.509097
C5	H27	1.087574
C5	C9	1.482280
C5	C6	1.538551
C6	H28	1.083845
C6	C10	1.471136
C7	H31	1.092023
C7	H30	1.091049
C7	H29	1.091984
C8	H32	1.085625
C8	H34	1.092049
C8	H33	1.091711
C9	C11	1.335709
C9	H35	1.085637
C11	C13	1.502901
C11	C12	1.496318
C12	H38	1.093558
C12	H37	1.090157
C12	H36	1.093595
C13	H40	1.091791
C13	H39	1.093460
C13	H41	1.089924
C14	H43	1.090664
C14	C15	1.502385
C14	H42	1.089289
C15	C17	1.389865
C15	C16	1.391207
C16	C18	1.386351
C16	H44	1.084422
C17	H45	1.082014
C17	C19	1.387981
C18	C20	1.390172
C19	C20	1.386359
C19	H46	1.082351
C20	H47	1.082622
C21	C23	1.389943
C21	C22	1.388784
C22	C24	1.386793
C22	H48	1.083094
C23	C25	1.387725
C23	H49	1.082733
C24	C26	1.388281
C24	H50	1.082527
C25	H51	1.082522
C25	C26	1.388021
C26	H52	1.082005

Solvation input


CPCM Dielectric	-0.02464045Eh
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	-1117.86434677	Eh
Nuclear Repulsion	2291.92355970	Eh
Electronic Energy	-3409.78790647	Eh
One Electron Energy	-6073.95395946	Eh
Two Electron Energy	2664.16605299	Eh
Potential Energy	-2230.67581410	Eh
Kinetic Energy	1112.81146733	Eh
Virial Ratio	2.00454064
Dispersion correction	-0.028055642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.88055	19.53013	0.64958
y	-9.52560	9.55884	0.03324
z	5.23972	-4.80908	0.43064
μ [Debye]			1.98277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86434677	Eh
Final Single Point Energy	-1117.89240241
CPCM Dielectric	-0.02464045	Eh
Nuclear Repulsion	2291.9235597	Eh
Dispersion correction	-0.028055642	Eh

Report data

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