Phenothrin_RS_CONF768_octanol

Title:	Phenothrin_RS_CONF768_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410051
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_RS_CONF768_octanol
O	-2.071888	0.839665	-1.448083
O	-2.664718	-1.166748	-0.648095
O	3.897865	0.161865	-1.621063
C	-5.421076	0.256269	-0.130246
C	-4.642965	0.347407	1.135449
C	-3.993885	0.776692	-0.181963
C	-6.479075	1.306960	-0.374266
C	-5.780255	-1.085698	-0.716779
C	-4.211396	-0.853953	1.892727
C	-2.873956	0.016184	-0.756981
C	-3.184428	-0.897924	2.744686
C	-2.855338	-2.147424	3.502998
C	-2.267900	0.259654	2.992786
C	-0.886268	0.331098	-2.036899
C	0.330013	0.605848	-1.192781
C	1.566374	0.219053	-1.700261
C	0.269965	1.251429	0.035770
C	2.730063	0.499025	-1.001650
C	1.442898	1.513939	0.733002
C	2.679952	1.154061	0.224678
C	5.015258	-0.178210	-0.911088
C	6.229107	0.288176	-1.396379
C	4.969951	-1.012725	0.199194
C	7.407559	-0.089676	-0.769499
C	6.156133	-1.370521	0.824438
C	7.377125	-0.915250	0.345536
H	-4.878159	1.207764	1.756776
H	-3.907061	1.847758	-0.322283
H	-6.641847	1.459886	-1.442974
H	-6.207175	2.269345	0.061856
H	-7.430900	1.002638	0.066381
H	-5.047744	-1.864719	-0.525116
H	-5.905733	-1.008532	-1.798382
H	-6.732524	-1.422518	-0.301631
H	-4.807416	-1.752493	1.764356
H	-3.561656	-2.951845	3.297527
H	-2.854136	-1.967408	4.581255
H	-1.854364	-2.506641	3.248985
H	-2.555446	1.160881	2.453641
H	-1.244934	0.006960	2.699867
H	-2.228881	0.505575	4.057305
H	-0.787295	0.844974	-2.995220
H	-0.973726	-0.736098	-2.250768
H	1.630480	-0.286842	-2.657534
H	-0.674037	1.568321	0.457621
H	1.393042	2.025387	1.685814
H	3.581914	1.392612	0.773003
H	6.248639	0.934646	-2.264821
H	4.026845	-1.390943	0.572969
H	8.352631	0.271250	-1.154082
H	6.121336	-2.020923	1.688982
H	8.297253	-1.203170	0.836585

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	1.341289
O1	C14	1.418111
O2	C10	1.206219
O3	C21	1.366851
O3	C18	1.364225
C4	C6	1.519996
C4	C7	1.510913
C4	C5	1.488538
C4	C8	1.507948
C5	H27	1.087004
C5	C6	1.530087
C5	C9	1.484246
C6	H28	1.083702
C6	C10	1.470802
C7	H31	1.092132
C7	H29	1.091796
C7	H30	1.091016
C8	H32	1.086361
C8	H33	1.091588
C8	H34	1.092068
C9	H35	1.085861
C9	C11	1.335077
C11	C12	1.498195
C11	C13	1.497185
C12	H37	1.093181
C12	H38	1.093393
C12	H36	1.090044
C13	H40	1.093671
C13	H39	1.088839
C13	H41	1.093252
C14	C15	1.505776
C14	H42	1.091899
C14	H43	1.091923
C15	C17	1.389143
C15	C16	1.391307
C16	H44	1.084625
C16	C18	1.385862
C17	C19	1.389538
C17	H45	1.081443
C18	C20	1.391209
C19	C20	1.384994
C19	H46	1.082550
C20	H47	1.082175
C21	C23	1.389674
C21	C22	1.387967
C22	H48	1.082819
C22	C24	1.387263
C23	C25	1.387795
C23	H49	1.082684
C24	H50	1.082281
C24	C26	1.387733
C25	C26	1.388323
C25	H51	1.082437
C26	H52	1.081972

Solvation input


CPCM Dielectric	-0.02576844Eh
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	-1117.86566591	Eh
Nuclear Repulsion	2190.58986691	Eh
Electronic Energy	-3308.45553282	Eh
One Electron Energy	-5870.88265617	Eh
Two Electron Energy	2562.42712335	Eh
Potential Energy	-2230.66452597	Eh
Kinetic Energy	1112.79886006	Eh
Virial Ratio	2.00455321
Dispersion correction	-0.024489477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.93035	26.84322	-0.08713
y	-2.31673	3.22008	0.90334
z	13.59432	-13.08159	0.51274
μ [Debye]			2.64947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86566591	Eh
Final Single Point Energy	-1117.89015539
CPCM Dielectric	-0.02576844	Eh
Nuclear Repulsion	2190.58986691	Eh
Dispersion correction	-0.024489477	Eh

Report data

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