Phenothrin_RS_CONF309_octanol

Title:	Phenothrin_RS_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416959
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_CONF309_octanol
O	-1.680097	1.977466	0.345516
O	-0.659255	0.049383	0.830125
O	3.544779	0.876115	-1.483608
C	-3.025533	-1.287168	-0.679610
C	-3.493281	-1.170677	0.729063
C	-2.919646	0.056849	0.022919
C	-4.076627	-1.349169	-1.762564
C	-1.794296	-2.094337	-1.011760
C	-2.797775	-1.847290	1.853318
C	-1.635941	0.644313	0.441279
C	-2.671914	-1.359721	3.089385
C	-1.972645	-2.132369	4.165451
C	-3.177603	-0.011615	3.500918
C	-0.485039	2.715315	0.638151
C	0.479893	2.631797	-0.509358
C	1.601697	1.818997	-0.424856
C	0.221974	3.329629	-1.686773
C	2.434520	1.673591	-1.526464
C	1.078268	3.203288	-2.768858
C	2.181783	2.363877	-2.701496
C	3.467289	-0.355984	-0.892902
C	4.592526	-0.798767	-0.211358
C	2.340597	-1.164573	-0.999325
C	4.589226	-2.060172	0.366960
C	2.348844	-2.418998	-0.406975
C	3.467745	-2.873255	0.278448
H	-4.571592	-1.094140	0.848822
H	-3.654078	0.792375	-0.284047
H	-4.400510	-2.379418	-1.924825
H	-3.686278	-0.971629	-2.709923
H	-4.960306	-0.761442	-1.509650
H	-1.297647	-1.692486	-1.897321
H	-2.085719	-3.121630	-1.240798
H	-1.064065	-2.134659	-0.208681
H	-2.387637	-2.831711	1.644891
H	-1.119825	-1.570558	4.556182
H	-1.604906	-3.094774	3.809452
H	-2.635717	-2.316700	5.014850
H	-2.346798	0.642633	3.780174
H	-3.814333	-0.090597	4.386008
H	-3.751831	0.490796	2.724353
H	-0.033482	2.371730	1.570140
H	-0.825896	3.739186	0.787199
H	1.812196	1.287573	0.494804
H	-0.646102	3.974032	-1.756224
H	0.881586	3.751071	-3.681308
H	2.841525	2.246891	-3.552097
H	5.464040	-0.160135	-0.138018
H	1.462540	-0.830011	-1.537452
H	5.468643	-2.402511	0.897294
H	1.469386	-3.045249	-0.488572
H	3.465441	-3.852780	0.738069

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	1.337317
O1	C14	1.434650
O2	C10	1.207915
O3	C18	1.367655
O3	C21	1.368578
C4	C5	1.488865
C4	C6	1.520244
C4	C8	1.509235
C4	C7	1.510441
C5	H27	1.087637
C5	C6	1.527912
C5	C9	1.485087
C6	C10	1.472426
C6	H28	1.083797
C7	H29	1.092081
C7	H31	1.090998
C7	H30	1.091970
C8	H32	1.091954
C8	H34	1.086186
C8	H33	1.092116
C9	H35	1.086618
C9	C11	1.334701
C11	C12	1.497959
C11	C13	1.497488
C12	H36	1.093437
C12	H37	1.090042
C12	H38	1.093216
C13	H41	1.088672
C13	H39	1.093737
C13	H40	1.093182
C14	H43	1.089362
C14	C15	1.501614
C14	H42	1.091127
C15	C16	1.387886
C15	C17	1.392766
C16	C18	1.388624
C16	H44	1.082818
C17	C19	1.385680
C17	H45	1.083344
C18	C20	1.386027
C19	C20	1.388126
C19	H46	1.082273
C20	H47	1.082805
C21	C22	1.388062
C21	C23	1.390891
C22	H48	1.082943
C22	C24	1.387662
C23	C25	1.387274
C23	H49	1.082819
C24	C26	1.388041
C24	H50	1.082508
C25	H51	1.082726
C25	C26	1.388558
C26	H52	1.082001

Solvation input


CPCM Dielectric	-0.02534900Eh
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	-1117.86547102	Eh
Nuclear Repulsion	2325.86629790	Eh
Electronic Energy	-3443.73176893	Eh
One Electron Energy	-6142.16694479	Eh
Two Electron Energy	2698.43517587	Eh
Potential Energy	-2230.68051594	Eh
Kinetic Energy	1112.81504492	Eh
Virial Ratio	2.00453842
Dispersion correction	-0.027029016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.07059	19.84827	-1.22232
y	-12.44272	12.76171	0.31899
z	9.71427	-9.67946	0.03480
μ [Debye]			3.21216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86547102	Eh
Final Single Point Energy	-1117.89250004
CPCM Dielectric	-0.025349	Eh
Nuclear Repulsion	2325.8662979	Eh
Dispersion correction	-0.027029016	Eh

Report data

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