Phenothrin_RR_CONF52_octanol

Title:	Phenothrin_RR_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417351
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_CONF52_octanol
O	0.312209	-2.017273	0.998682
O	-0.393479	-2.049384	-1.125984
O	3.416222	1.694257	-0.682913
C	-2.172726	0.308352	0.051553
C	-3.003523	-0.904879	-0.241878
C	-1.741834	-1.048585	0.584332
C	-2.628507	1.306689	1.087636
C	-1.415513	0.947981	-1.086017
C	-4.310212	-1.157547	0.394862
C	-0.570683	-1.751931	0.030678
C	-5.397561	-1.662934	-0.197047
C	-6.654962	-1.898516	0.584957
C	-5.478265	-2.061151	-1.640828
C	1.520668	-2.687387	0.668453
C	2.651498	-1.749207	0.336269
C	2.449268	-0.413374	0.012211
C	3.943448	-2.268653	0.343796
C	3.540819	0.391134	-0.299575
C	5.020498	-1.457995	0.024947
C	4.829821	-0.122288	-0.292553
C	2.347573	2.458223	-0.299851
C	1.724548	3.213391	-1.283040
C	1.941610	2.545380	1.026453
C	0.690054	4.070154	-0.933647
C	0.896228	3.394784	1.359043
C	0.266694	4.159033	0.384584
H	-2.900726	-1.267969	-1.258759
H	-1.873783	-1.173450	1.653684
H	-1.780073	1.893888	1.445171
H	-3.090964	0.841678	1.957453
H	-3.352118	2.002883	0.658346
H	-1.193651	0.257543	-1.897256
H	-0.472340	1.374878	-0.738802
H	-2.006407	1.763729	-1.507600
H	-4.379012	-0.922915	1.453291
H	-6.963850	-2.945988	0.524409
H	-7.484716	-1.310559	0.183202
H	-6.541781	-1.643562	1.638770
H	-6.422147	-1.730525	-2.079200
H	-5.456553	-3.149472	-1.743379
H	-4.674761	-1.657656	-2.253831
H	1.364145	-3.394827	-0.149123
H	1.779185	-3.270031	1.553246
H	1.455213	0.013581	-0.001048
H	4.106433	-3.308217	0.602560
H	6.023417	-1.864872	0.034156
H	5.669349	0.516175	-0.536990
H	2.053747	3.135202	-2.311726
H	2.436831	1.965753	1.795752
H	0.206964	4.660605	-1.701524
H	0.579554	3.465230	2.391764
H	-0.545970	4.821054	0.653272

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	1.420731
O1	C10	1.336763
O2	C10	1.207372
O3	C18	1.364039
O3	C21	1.368353
C4	C6	1.520131
C4	C8	1.508828
C4	C5	1.499418
C4	C7	1.509265
C5	C6	1.514970
C5	H27	1.084642
C5	C9	1.475369
C6	C10	1.474050
C6	H28	1.084673
C7	H30	1.089350
C7	H29	1.092005
C7	H31	1.092057
C8	H33	1.091959
C8	H32	1.088134
C8	H34	1.091940
C9	C11	1.337199
C9	H35	1.086305
C11	C13	1.499864
C11	C12	1.499362
C12	H38	1.090107
C12	H37	1.093431
C12	H36	1.093744
C13	H39	1.091969
C13	H40	1.093358
C13	H41	1.088209
C14	C15	1.506421
C14	H43	1.090488
C14	H42	1.092429
C15	C17	1.392485
C15	C16	1.389374
C16	C18	1.391376
C16	H44	1.081948
C17	H45	1.083613
C17	C19	1.385232
C18	C20	1.387508
C19	C20	1.386101
C19	H46	1.082349
C20	H47	1.082678
C21	C23	1.389779
C21	C22	1.387480
C22	H48	1.082904
C22	C24	1.387911
C23	C25	1.387417
C23	H49	1.083066
C24	H50	1.082425
C24	C26	1.387395
C25	C26	1.389230
C25	H51	1.082478
C26	H52	1.082076

Solvation input


CPCM Dielectric	-0.02557527Eh
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	-1117.86976904	Eh
Nuclear Repulsion	2294.43963545	Eh
Electronic Energy	-3412.30940448	Eh
One Electron Energy	-6078.34674514	Eh
Two Electron Energy	2666.03734065	Eh
Potential Energy	-2230.66275436	Eh
Kinetic Energy	1112.79298532	Eh
Virial Ratio	2.00456220
Dispersion correction	-0.027154725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41516	30.76141	-0.65376
y	-1.21771	1.35635	0.13864
z	0.69404	0.40927	1.10331
μ [Debye]			3.27873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86976904	Eh
Final Single Point Energy	-1117.89692376
CPCM Dielectric	-0.02557527	Eh
Nuclear Repulsion	2294.43963545	Eh
Dispersion correction	-0.027154725	Eh

Report data

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