Phenothrin_RS_CONF72_octanol

Title:	Phenothrin_RS_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462306
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_CONF72_octanol
O	-1.722504	1.034246	-0.517910
O	-3.857876	1.623057	-0.309557
O	3.256534	0.799888	0.099803
C	-2.606698	-1.861154	-0.725707
C	-2.482482	-1.602889	0.736275
C	-3.325000	-0.663500	-0.130598
C	-3.526428	-2.983533	-1.150501
C	-1.418207	-1.711807	-1.643744
C	-1.208903	-1.187967	1.376735
C	-3.006057	0.761665	-0.327765
C	-1.121378	-0.483487	2.507981
C	0.203959	-0.153429	3.122050
C	-2.314860	0.039820	3.245526
C	-1.347358	2.400845	-0.661580
C	0.140855	2.483435	-0.842551
C	1.001481	1.541617	-0.291681
C	0.667417	3.572228	-1.532582
C	2.374085	1.686830	-0.454120
C	2.039103	3.717711	-1.664238
C	2.904160	2.770744	-1.136036
C	3.017342	-0.543547	0.010222
C	3.362995	-1.322566	1.106129
C	2.502139	-1.129295	-1.140358
C	3.186429	-2.697745	1.050152
C	2.323973	-2.504894	-1.178594
C	2.660716	-3.294834	-0.087252
H	-3.110867	-2.227237	1.366653
H	-4.395149	-0.793077	-0.016686
H	-4.383997	-3.084246	-0.483910
H	-2.993976	-3.937005	-1.150233
H	-3.908213	-2.817296	-2.159919
H	-0.923239	-2.679740	-1.747512
H	-0.671058	-1.002262	-1.300501
H	-1.737348	-1.402285	-2.640939
H	-0.288314	-1.524435	0.906388
H	0.261544	-0.512292	4.153439
H	0.358396	0.928394	3.163544
H	1.034795	-0.590840	2.568365
H	-2.211864	1.111458	3.435306
H	-2.404605	-0.437103	4.225889
H	-3.252984	-0.115898	2.715122
H	-1.647288	2.964308	0.227082
H	-1.854184	2.848226	-1.519813
H	0.611576	0.698631	0.265808
H	0.002930	4.308516	-1.968487
H	2.441580	4.567297	-2.200423
H	3.976052	2.870785	-1.250804
H	3.768056	-0.853893	1.994379
H	2.246115	-0.527359	-2.003325
H	3.455475	-3.302052	1.906922
H	1.924404	-2.959789	-2.075854
H	2.519326	-4.366830	-0.125846

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	1.424419
O1	C10	1.325882
O2	C10	1.211579
O3	C18	1.368288
O3	C21	1.367500
C4	C5	1.489806
C4	C8	1.509174
C4	C7	1.511981
C4	C6	1.518054
C5	C9	1.484706
C5	H27	1.087223
C5	C6	1.530933
C6	H28	1.083967
C6	C10	1.473667
C7	H30	1.092069
C7	H31	1.091934
C7	H29	1.090831
C8	H33	1.086049
C8	H32	1.092088
C8	H34	1.091812
C9	H35	1.087162
C9	C11	1.335541
C11	C13	1.497405
C11	C12	1.497510
C12	H36	1.093555
C12	H37	1.093578
C12	H38	1.090038
C13	H39	1.093175
C13	H41	1.088877
C13	H40	1.093902
C14	H42	1.094152
C14	H43	1.092514
C14	C15	1.501449
C15	C17	1.392437
C15	C16	1.389660
C16	C18	1.389790
C16	H44	1.083257
C17	H45	1.083363
C17	C19	1.385648
C18	C20	1.385950
C19	H46	1.082256
C19	C20	1.387108
C20	H47	1.082651
C21	C22	1.388293
C21	C23	1.390097
C22	H48	1.082921
C22	C24	1.387597
C23	C25	1.387616
C23	H49	1.082861
C24	H50	1.082417
C24	C26	1.388012
C25	H51	1.082433
C25	C26	1.388679
C26	H52	1.081969

Solvation input


CPCM Dielectric	-0.02466599Eh
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	-1117.86410495	Eh
Nuclear Repulsion	2393.78253934	Eh
Electronic Energy	-3511.64664429	Eh
One Electron Energy	-6276.56115389	Eh
Two Electron Energy	2764.91450960	Eh
Potential Energy	-2230.66774003	Eh
Kinetic Energy	1112.80363509	Eh
Virial Ratio	2.00454750
Dispersion correction	-0.031161339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.52028	11.06765	0.54737
y	-12.29458	11.43912	-0.85546
z	6.09814	-6.15379	-0.05565
μ [Debye]			2.58529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86410495	Eh
Final Single Point Energy	-1117.89526628
CPCM Dielectric	-0.02466599	Eh
Nuclear Repulsion	2393.78253934	Eh
Dispersion correction	-0.031161339	Eh

Report data

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