Phenothrin_RR_CONF70_octanol

Title:	Phenothrin_RR_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461867
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_RR_CONF70_octanol
O	0.350017	-2.356049	0.108609
O	-0.507918	-1.223398	-1.624725
O	3.383479	1.717078	0.803103
C	-2.235621	-0.023115	0.749536
C	-3.070546	-0.938001	-0.097354
C	-1.732836	-1.419575	0.424774
C	-2.610765	0.217919	2.191271
C	-1.611729	1.184196	0.093385
C	-4.303279	-1.586062	0.390546
C	-0.600599	-1.634837	-0.493223
C	-5.452090	-1.653401	-0.288542
C	-6.647377	-2.354821	0.279359
C	-5.630491	-1.046620	-1.655981
C	1.552178	-2.660279	-0.589982
C	2.679090	-1.740416	-0.204992
C	2.457659	-0.409779	0.132322
C	3.978151	-2.238526	-0.220862
C	3.537338	0.414319	0.425035
C	5.045809	-1.408979	0.086356
C	4.835423	-0.076900	0.404629
C	2.371880	2.489340	0.301295
C	1.755683	3.363562	1.186053
C	2.012140	2.470335	-1.041386
C	0.779027	4.232406	0.720876
C	1.023850	3.335314	-1.489080
C	0.404930	4.219729	-0.615506
H	-3.070622	-0.679605	-1.151638
H	-1.765800	-2.112227	1.258882
H	-2.978613	-0.677489	2.690879
H	-3.387980	0.981881	2.263358
H	-1.745321	0.572906	2.754471
H	-1.415850	1.044320	-0.967212
H	-0.671700	1.452908	0.581055
H	-2.283900	2.039294	0.187765
H	-4.255406	-2.051134	1.370749
H	-6.448822	-2.780335	1.263335
H	-6.975693	-3.165233	-0.377545
H	-7.497157	-1.672772	0.372107
H	-4.980098	-1.513569	-2.399045
H	-5.408334	0.021992	-1.664583
H	-6.654802	-1.164741	-2.009460
H	1.392876	-2.633684	-1.670106
H	1.803004	-3.687066	-0.322756
H	1.454875	-0.004112	0.174598
H	4.154846	-3.278496	-0.467460
H	6.053932	-1.802597	0.079990
H	5.665822	0.574671	0.645392
H	2.048462	3.369095	2.228612
H	2.496977	1.797154	-1.737268
H	0.306130	4.918115	1.412101
H	0.743107	3.319929	-2.534407
H	-0.360563	4.894619	-0.975069

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	1.423298
O1	C10	1.336420
O2	C10	1.207547
O3	C18	1.365207
O3	C21	1.368040
C4	C7	1.509116
C4	C8	1.509097
C4	C5	1.500446
C4	C6	1.519330
C5	H27	1.085488
C5	C6	1.514595
C5	C9	1.475690
C6	H28	1.084707
C6	C10	1.473437
C7	H31	1.091881
C7	H30	1.092199
C7	H29	1.089346
C8	H33	1.092558
C8	H34	1.091748
C8	H32	1.087566
C9	H35	1.085993
C9	C11	1.336212
C11	C13	1.506619
C11	C12	1.497736
C12	H38	1.093581
C12	H36	1.090273
C12	H37	1.093655
C13	H40	1.091494
C13	H39	1.092335
C13	H41	1.090006
C14	C15	1.504758
C14	H42	1.092132
C14	H43	1.090236
C15	C17	1.391375
C15	C16	1.390470
C16	C18	1.389433
C16	H44	1.082557
C17	H45	1.083314
C17	C19	1.386515
C18	C20	1.388070
C19	H46	1.082260
C19	C20	1.385639
C20	H47	1.082624
C21	C23	1.390168
C21	C22	1.388078
C22	H48	1.082903
C22	C24	1.387493
C23	H49	1.082816
C23	C25	1.387565
C24	H50	1.082414
C24	C26	1.387813
C25	C26	1.388662
C25	H51	1.082479
C26	H52	1.082008

Solvation input


CPCM Dielectric	-0.02471783Eh
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	-1117.86901156	Eh
Nuclear Repulsion	2281.08047541	Eh
Electronic Energy	-3398.94948697	Eh
One Electron Energy	-6051.75906767	Eh
Two Electron Energy	2652.80958070	Eh
Potential Energy	-2230.66118430	Eh
Kinetic Energy	1112.79217274	Eh
Virial Ratio	2.00456225
Dispersion correction	-0.026393088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.64400	31.12363	-0.52037
y	-2.18193	1.82735	-0.35458
z	1.08198	-0.65517	0.42681
μ [Debye]			1.93356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86901156	Eh
Final Single Point Energy	-1117.89540465
CPCM Dielectric	-0.02471783	Eh
Nuclear Repulsion	2281.08047541	Eh
Dispersion correction	-0.026393088	Eh

Report data

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