Phenothrin_RR_CONF510_octanol

Title:	Phenothrin_RR_CONF510_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417353
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_RR_CONF510_octanol
O	-0.017450	-1.761844	-1.717579
O	-0.996424	0.087159	-0.929267
O	3.164082	1.815710	1.389908
C	-2.391282	-2.119369	0.859116
C	-3.359844	-1.527994	-0.123537
C	-2.034469	-2.046609	-0.619062
C	-2.659762	-3.500300	1.404662
C	-1.719151	-1.207427	1.855541
C	-4.606158	-2.228848	-0.517632
C	-0.996127	-1.110442	-1.089725
C	-5.837567	-1.901124	-0.116355
C	-7.035550	-2.670772	-0.583964
C	-6.140182	-0.769810	0.817758
C	1.147543	-1.018093	-2.101178
C	2.053380	-0.811109	-0.920653
C	2.195640	0.449011	-0.352750
C	2.726645	-1.898976	-0.370741
C	3.021029	0.617250	0.753137
C	3.536745	-1.721055	0.739426
C	3.693012	-0.464282	1.304605
C	3.099372	2.989372	0.688493
C	3.813982	3.182173	-0.487759
C	2.340668	4.014833	1.233335
C	3.753013	4.414649	-1.121402
C	2.298928	5.246652	0.595226
C	2.998275	5.450413	-0.585878
H	-3.427401	-0.445066	-0.078626
H	-2.046266	-3.002130	-1.133275
H	-1.740151	-3.949546	1.785057
H	-3.071898	-4.176783	0.656293
H	-3.370702	-3.452462	2.232590
H	-1.617559	-0.183318	1.502438
H	-0.723463	-1.573356	2.116094
H	-2.306687	-1.175551	2.775595
H	-4.495576	-3.079524	-1.184573
H	-6.767305	-3.477145	-1.266729
H	-7.747126	-2.018353	-1.097489
H	-7.574853	-3.109106	0.260201
H	-6.663128	-1.137134	1.704967
H	-6.809456	-0.043894	0.348135
H	-5.254105	-0.236053	1.157226
H	0.872445	-0.072263	-2.569671
H	1.632174	-1.637316	-2.855149
H	1.657542	1.289681	-0.773218
H	2.620735	-2.882781	-0.811628
H	4.064083	-2.564540	1.165883
H	4.330456	-0.320961	2.168110
H	4.416386	2.385063	-0.905850
H	1.790754	3.849358	2.151413
H	4.308325	4.565960	-2.038156
H	1.706837	6.046114	1.021769
H	2.959185	6.409698	-1.084933

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	1.434407
O1	C10	1.332792
O2	C10	1.208303
O3	C21	1.368814
O3	C18	1.364642
C4	C7	1.508865
C4	C6	1.522373
C4	C5	1.501147
C4	C8	1.508728
C5	H27	1.085962
C5	C9	1.483174
C5	C6	1.507025
C6	H28	1.085161
C6	C10	1.475156
C7	H29	1.091882
C7	H31	1.092332
C7	H30	1.089744
C8	H32	1.088027
C8	H33	1.092331
C8	H34	1.092114
C9	C11	1.335962
C9	H35	1.086595
C11	C13	1.498003
C11	C12	1.498726
C12	H37	1.093480
C12	H36	1.090120
C12	H38	1.093434
C13	H41	1.088700
C13	H40	1.093356
C13	H39	1.093407
C14	C15	1.502339
C14	H42	1.090761
C14	H43	1.089393
C15	C16	1.389480
C15	C17	1.392531
C16	H44	1.083083
C16	C18	1.390165
C17	H45	1.083268
C17	C19	1.385781
C18	C20	1.387584
C19	C20	1.386840
C19	H46	1.082321
C20	H47	1.082828
C21	C23	1.387103
C21	C22	1.389751
C22	H48	1.083086
C22	C24	1.387162
C23	C25	1.387913
C23	H49	1.082892
C24	C26	1.388965
C24	H50	1.082453
C25	H51	1.082428
C25	C26	1.387664
C26	H52	1.082040

Solvation input


CPCM Dielectric	-0.02472828Eh
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	-1117.86957388	Eh
Nuclear Repulsion	2207.33350563	Eh
Electronic Energy	-3325.20307951	Eh
One Electron Energy	-5904.70282188	Eh
Two Electron Energy	2579.49974237	Eh
Potential Energy	-2230.67654571	Eh
Kinetic Energy	1112.80697183	Eh
Virial Ratio	2.00454940
Dispersion correction	-0.023900038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.14484	31.04651	-0.09833
y	-13.44407	12.63121	-0.81286
z	4.88118	-5.16366	-0.28248
μ [Debye]			2.20157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86957388	Eh
Final Single Point Energy	-1117.89347392
CPCM Dielectric	-0.02472828	Eh
Nuclear Repulsion	2207.33350563	Eh
Dispersion correction	-0.023900038	Eh

Report data

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