Phenothrin_RR_CONF452_octanol

Title:	Phenothrin_RR_CONF452_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417366
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_CONF452_octanol
O	0.317036	-2.010392	-0.727843
O	-0.549540	-3.911151	-1.502295
O	3.089897	2.128001	0.180160
C	-2.147922	-1.785095	1.034819
C	-2.353868	-0.959050	-0.199859
C	-1.964091	-2.423692	-0.330973
C	-3.349548	-2.259236	1.818564
C	-0.971750	-1.467784	1.927369
C	-3.693813	-0.541882	-0.658008
C	-0.679728	-2.866340	-0.906771
C	-4.063885	0.682135	-1.048663
C	-5.474641	0.952307	-1.479594
C	-3.163139	1.878337	-1.089960
C	1.617527	-2.351340	-1.214123
C	2.598734	-1.433222	-0.546731
C	2.361412	-0.062190	-0.509027
C	3.752255	-1.948534	0.031236
C	3.263577	0.773857	0.132054
C	4.663659	-1.097211	0.641265
C	4.420505	0.264580	0.707375
C	1.846275	2.660943	0.382818
C	1.543314	3.826567	-0.306303
C	0.937180	2.113027	1.281244
C	0.324061	4.452332	-0.089654
C	-0.283510	2.742873	1.477256
C	-0.596196	3.913053	0.797870
H	-1.550500	-0.258609	-0.399397
H	-2.770040	-3.088950	-0.621354
H	-4.171324	-2.592243	1.185688
H	-3.726924	-1.459489	2.459680
H	-3.075570	-3.096562	2.463615
H	-0.572583	-2.370807	2.394184
H	-1.301478	-0.806552	2.731559
H	-0.156946	-0.965403	1.412535
H	-4.451444	-1.320383	-0.671359
H	-5.508127	1.319625	-2.509034
H	-5.932483	1.729373	-0.861262
H	-6.103179	0.063677	-1.419934
H	-2.128877	1.662124	-0.830187
H	-3.521721	2.649188	-0.402475
H	-3.168121	2.330026	-2.085395
H	1.639309	-2.231261	-2.300973
H	1.856575	-3.391526	-0.987609
H	1.474781	0.350576	-0.975589
H	3.937627	-3.015235	0.010904
H	5.562107	-1.500468	1.089785
H	5.118559	0.929951	1.199648
H	2.261719	4.243488	-1.000745
H	1.173120	1.210456	1.831107
H	0.093256	5.364390	-0.624572
H	-0.992422	2.315103	2.174731
H	-1.548447	4.400329	0.960566

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	1.429682
O1	C10	1.325972
O2	C10	1.209640
O3	C21	1.368098
O3	C18	1.366084
C4	C8	1.510203
C4	C7	1.510950
C4	C5	1.499731
C4	C6	1.518877
C5	H27	1.084358
C5	C6	1.521280
C5	C9	1.476273
C6	C10	1.475489
C6	H28	1.084640
C7	H31	1.091911
C7	H30	1.092263
C7	H29	1.089377
C8	H32	1.092109
C8	H33	1.092094
C8	H34	1.086898
C9	H35	1.086392
C9	C11	1.337080
C11	C13	1.497981
C11	C12	1.499642
C12	H37	1.093520
C12	H36	1.093522
C12	H38	1.090084
C13	H41	1.093132
C13	H40	1.093356
C13	H39	1.088085
C14	H42	1.093680
C14	C15	1.500373
C14	H43	1.091073
C15	C16	1.391931
C15	C17	1.389317
C16	C18	1.387033
C16	H44	1.083591
C17	H45	1.082879
C17	C19	1.388360
C18	C20	1.388827
C19	C20	1.384908
C19	H46	1.082125
C20	H47	1.082742
C21	C23	1.390624
C21	C22	1.387571
C22	H48	1.082672
C22	C24	1.387478
C23	H49	1.082890
C23	C25	1.387520
C24	H50	1.082247
C24	C26	1.387586
C25	C26	1.388762
C25	H51	1.082596
C26	H52	1.081984

Solvation input


CPCM Dielectric	-0.02603204Eh
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	-1117.86785012	Eh
Nuclear Repulsion	2310.69730887	Eh
Electronic Energy	-3428.56515899	Eh
One Electron Energy	-6110.00113552	Eh
Two Electron Energy	2681.43597653	Eh
Potential Energy	-2230.67779950	Eh
Kinetic Energy	1112.80994938	Eh
Virial Ratio	2.00454516
Dispersion correction	-0.027306655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.88328	25.54358	-0.33970
y	2.07881	-1.03012	1.04869
z	4.37144	-3.60858	0.76286
μ [Debye]			3.40742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86785012	Eh
Final Single Point Energy	-1117.89515677
CPCM Dielectric	-0.02603204	Eh
Nuclear Repulsion	2310.69730887	Eh
Dispersion correction	-0.027306655	Eh

Report data

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