Phenothrin_RR_CONF595_octanol

Title:	Phenothrin_RR_CONF595_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461845
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_CONF595_octanol
O	-0.763191	-1.031016	-1.589965
O	-1.368425	-0.058338	0.327462
O	3.590362	1.786177	1.295413
C	-2.390136	-3.007718	0.881124
C	-3.532356	-2.079317	0.642745
C	-2.393403	-2.112333	-0.352625
C	-2.572215	-4.480503	0.604085
C	-1.440409	-2.734319	2.021151
C	-4.878946	-2.571359	0.248825
C	-1.481763	-0.961973	-0.466880
C	-5.698565	-1.967297	-0.615538
C	-7.046398	-2.535433	-0.939196
C	-5.355926	-0.697235	-1.331094
C	0.227722	-0.023265	-1.796440
C	1.412228	-0.200733	-0.888457
C	1.929298	0.896398	-0.213059
C	2.008808	-1.450256	-0.738277
C	3.059355	0.749150	0.583063
C	3.116463	-1.589322	0.083216
C	3.655971	-0.492666	0.740357
C	3.616137	3.050365	0.775205
C	3.927740	3.300424	-0.556321
C	3.376911	4.097367	1.654360
C	3.982155	4.612418	-1.003762
C	3.447754	5.404845	1.195055
C	3.742556	5.669261	-0.135272
H	-3.531757	-1.194814	1.276393
H	-2.582086	-2.631420	-1.285921
H	-1.611027	-4.952218	0.389764
H	-3.228491	-4.671071	-0.245515
H	-2.998717	-4.986511	1.473435
H	-1.377286	-1.680603	2.287524
H	-0.431732	-3.082866	1.786021
H	-1.773131	-3.273367	2.911534
H	-5.220378	-3.484763	0.728751
H	-7.238979	-3.469480	-0.410943
H	-7.142020	-2.729187	-2.011145
H	-7.843109	-1.832425	-0.681648
H	-4.396699	-0.277945	-1.032648
H	-6.120644	0.063190	-1.151756
H	-5.331714	-0.856030	-2.412956
H	-0.202739	0.975155	-1.691351
H	0.526906	-0.143588	-2.838817
H	1.444352	1.860528	-0.311397
H	1.615937	-2.314558	-1.259171
H	3.578809	-2.560474	0.204670
H	4.528412	-0.599626	1.372735
H	4.129786	2.487718	-1.242743
H	3.141741	3.888364	2.690658
H	4.221504	4.806207	-2.041678
H	3.263324	6.219349	1.883777
H	3.789185	6.689813	-0.491677

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	C10	1.335078
O1	C14	1.428322
O2	C10	1.208462
O3	C21	1.367279
O3	C18	1.365590
C4	C6	1.524422
C4	C8	1.508771
C4	C7	1.509635
C4	C5	1.491114
C5	C6	1.512966
C5	H27	1.088051
C5	C9	1.486803
C6	C10	1.472233
C6	H28	1.084479
C7	H29	1.091939
C7	H31	1.092574
C7	H30	1.090337
C8	H33	1.092795
C8	H34	1.092730
C8	H32	1.088695
C9	H35	1.086836
C9	C11	1.335586
C11	C13	1.497491
C11	C12	1.498061
C12	H37	1.093508
C12	H36	1.090221
C12	H38	1.093298
C13	H41	1.093722
C13	H40	1.093253
C13	H39	1.088573
C14	C15	1.502991
C14	H42	1.092329
C14	H43	1.091118
C15	C16	1.388244
C15	C17	1.392756
C16	C18	1.390151
C16	H44	1.083693
C17	H45	1.082911
C17	C19	1.386034
C18	C20	1.386650
C19	H46	1.082428
C19	C20	1.387645
C20	H47	1.082818
C21	C23	1.387932
C21	C22	1.390175
C22	C24	1.387261
C22	H48	1.082815
C23	C25	1.387616
C23	H49	1.083005
C24	C26	1.388740
C24	H50	1.082641
C25	C26	1.388018
C25	H51	1.082483
C26	H52	1.082001

Solvation input


CPCM Dielectric	-0.02512296Eh
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	-1117.86900273	Eh
Nuclear Repulsion	2197.08323859	Eh
Electronic Energy	-3314.95224132	Eh
One Electron Energy	-5884.04078321	Eh
Two Electron Energy	2569.08854189	Eh
Potential Energy	-2230.66852584	Eh
Kinetic Energy	1112.79952311	Eh
Virial Ratio	2.00455561
Dispersion correction	-0.024178195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.92573	28.62029	-0.30544
y	-16.90673	16.34477	-0.56196
z	-2.19088	0.99739	-1.19349
μ [Debye]			3.44178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86900273	Eh
Final Single Point Energy	-1117.89318093
CPCM Dielectric	-0.02512296	Eh
Nuclear Repulsion	2197.08323859	Eh
Dispersion correction	-0.024178195	Eh

Report data

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