Phenothrin_RS_CONF350_octanol

Title:	Phenothrin_RS_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462238
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_CONF350_octanol
O	-1.775907	1.250655	0.140908
O	-3.149990	2.043160	1.702174
O	3.023979	0.026195	-1.486612
C	-3.971539	-0.686190	-0.674112
C	-3.188266	-1.389688	0.379629
C	-3.730612	0.018883	0.648858
C	-5.401173	-1.131452	-0.882931
C	-3.318895	-0.232365	-1.956991
C	-1.741559	-1.687846	0.259548
C	-2.873317	1.193663	0.883359
C	-0.974924	-2.036411	1.296219
C	0.462475	-2.411140	1.115036
C	-1.506912	-2.085960	2.700555
C	-0.907481	2.374572	0.329712
C	0.218064	2.248993	-0.652702
C	1.098307	1.171786	-0.569535
C	0.389957	3.208171	-1.642603
C	2.150736	1.075100	-1.468801
C	1.442505	3.096948	-2.541643
C	2.328817	2.037831	-2.456773
C	3.432193	-0.596289	-0.340182
C	3.688897	0.090553	0.840160
C	3.653549	-1.964712	-0.423974
C	4.153158	-0.611998	1.943719
C	4.126883	-2.651323	0.683856
C	4.372220	-1.981085	1.874504
H	-3.743425	-2.135618	0.943475
H	-4.592489	0.048388	1.305638
H	-6.010363	-0.318156	-1.282994
H	-5.865536	-1.467420	0.045181
H	-5.446210	-1.959285	-1.593863
H	-3.405769	-1.023836	-2.704372
H	-2.264412	0.009476	-1.866675
H	-3.827217	0.647830	-2.355329
H	-1.300825	-1.665839	-0.732304
H	0.756145	-2.409427	0.066010
H	0.662134	-3.408522	1.517295
H	1.122400	-1.726147	1.655064
H	-0.699498	-2.062680	3.433440
H	-2.071486	-3.005093	2.882163
H	-2.176151	-1.251980	2.919394
H	-0.530842	2.379836	1.355399
H	-1.452570	3.306244	0.166595
H	0.955725	0.419071	0.197441
H	-0.297317	4.041964	-1.713757
H	1.577255	3.844401	-3.312538
H	3.153498	1.948281	-3.152761
H	3.535822	1.160283	0.907448
H	3.454020	-2.485294	-1.352447
H	4.352396	-0.076993	2.863390
H	4.297659	-3.717940	0.614011
H	4.737296	-2.519497	2.739184

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	1.432829
O1	C10	1.326194
O2	C10	1.211879
O3	C18	1.364944
O3	C21	1.366904
C4	C8	1.509198
C4	C6	1.518362
C4	C5	1.489562
C4	C7	1.511859
C5	H27	1.087444
C5	C9	1.481985
C5	C6	1.533198
C6	H28	1.084003
C6	C10	1.473110
C7	H30	1.090825
C7	H31	1.092136
C7	H29	1.092068
C8	H33	1.085624
C8	H34	1.091699
C8	H32	1.092040
C9	H35	1.085588
C9	C11	1.335632
C11	C13	1.502540
C11	C12	1.496451
C12	H38	1.093776
C12	H37	1.093822
C12	H36	1.089358
C13	H39	1.090679
C13	H41	1.091464
C13	H40	1.093860
C14	H42	1.092666
C14	H43	1.091669
C14	C15	1.499253
C15	C16	1.393599
C15	C17	1.389055
C16	C18	1.387672
C16	H44	1.084049
C17	H45	1.082875
C17	C19	1.388705
C18	C20	1.390918
C19	C20	1.383648
C19	H46	1.082184
C20	H47	1.082828
C21	C23	1.388741
C21	C22	1.389552
C22	H48	1.082720
C22	C24	1.388149
C23	C25	1.386639
C23	H49	1.082996
C24	H50	1.082461
C24	C26	1.388228
C25	H51	1.082458
C25	C26	1.388183
C26	H52	1.082053

Solvation input


CPCM Dielectric	-0.02533649Eh
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	-1117.86381237	Eh
Nuclear Repulsion	2333.85717568	Eh
Electronic Energy	-3451.72098805	Eh
One Electron Energy	-6156.88275898	Eh
Two Electron Energy	2705.16177093	Eh
Potential Energy	-2230.66526392	Eh
Kinetic Energy	1112.80145155	Eh
Virial Ratio	2.00454920
Dispersion correction	-0.028757525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.26282	14.69960	0.43679
y	-12.83803	12.09101	-0.74701
z	3.23212	-3.56072	-0.32859
μ [Debye]			2.35276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86381237	Eh
Final Single Point Energy	-1117.89256989
CPCM Dielectric	-0.02533649	Eh
Nuclear Repulsion	2333.85717568	Eh
Dispersion correction	-0.028757525	Eh

Report data

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