Phenothrin_RS_CONF23_water

Title:	Phenothrin_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409983
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_CONF23_water
O	-2.309742	1.928247	-0.556849
O	-2.394853	0.072061	-1.809001
O	2.590674	-0.002403	-0.900387
C	-4.484514	-0.988978	0.197343
C	-3.180089	-1.261695	0.857474
C	-3.486959	0.147528	0.322014
C	-5.691927	-0.850180	1.095857
C	-4.829479	-1.606541	-1.136030
C	-2.119840	-2.101329	0.253094
C	-2.697003	0.670533	-0.800725
C	-0.833351	-2.026747	0.605952
C	0.207755	-2.893486	-0.028717
C	-0.341426	-1.039383	1.624724
C	-1.470216	2.604012	-1.503641
C	-0.023867	2.508624	-1.106611
C	0.648994	1.289601	-1.154158
C	0.654936	3.641536	-0.673458
C	1.977983	1.216785	-0.772881
C	1.992880	3.559557	-0.308736
C	2.666633	2.350354	-0.357162
C	3.396497	-0.498246	0.088694
C	4.347304	-1.429279	-0.310629
C	3.256825	-0.161944	1.429738
C	5.165945	-2.021709	0.638506
C	4.091294	-0.757087	2.366685
C	5.047221	-1.686119	1.980858
H	-3.205312	-1.282488	1.944296
H	-3.713804	0.884814	1.082626
H	-6.459187	-0.232296	0.625796
H	-5.437931	-0.395168	2.053850
H	-6.131182	-1.828733	1.298361
H	-5.357935	-2.546596	-0.967401
H	-3.972755	-1.825001	-1.765830
H	-5.498754	-0.953660	-1.698711
H	-2.413151	-2.818463	-0.507125
H	0.986418	-2.282950	-0.493021
H	-0.210745	-3.547365	-0.793616
H	0.709967	-3.516633	0.715523
H	-1.010393	-0.961276	2.483409
H	-0.260277	-0.036558	1.195356
H	0.646343	-1.309695	1.998045
H	-1.794302	3.643459	-1.487635
H	-1.633463	2.219296	-2.510356
H	0.152330	0.391387	-1.498863
H	0.140213	4.592997	-0.626787
H	2.518778	4.447513	0.015970
H	3.710914	2.294931	-0.077720
H	4.439968	-1.688783	-1.357687
H	2.509677	0.549935	1.754745
H	5.904539	-2.746655	0.322452
H	3.982603	-0.490662	3.409871
H	5.692545	-2.144337	2.718151

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	1.338391
O1	C14	1.434530
O2	C10	1.210819
O3	C18	1.370426
O3	C21	1.368756
C4	C8	1.509393
C4	C5	1.487169
C4	C6	1.517335
C4	C7	1.511436
C5	C9	1.481347
C5	H27	1.087313
C5	C6	1.538439
C6	H28	1.083319
C6	C10	1.469050
C7	H30	1.090551
C7	H29	1.091525
C7	H31	1.091567
C8	H34	1.091234
C8	H33	1.085518
C8	H32	1.091515
C9	C11	1.336086
C9	H35	1.085470
C11	C13	1.501591
C11	C12	1.495976
C12	H36	1.093000
C12	H38	1.092896
C12	H37	1.089849
C13	H39	1.091310
C13	H40	1.093892
C13	H41	1.090011
C14	C15	1.502883
C14	H42	1.088916
C14	H43	1.090014
C15	C17	1.389923
C15	C16	1.393205
C16	H44	1.082721
C16	C18	1.384517
C17	H45	1.082772
C17	C19	1.389186
C18	C20	1.389978
C19	C20	1.385085
C19	H46	1.081882
C20	H47	1.082443
C21	C22	1.389358
C21	C23	1.389607
C22	C24	1.386363
C22	H48	1.082709
C23	H49	1.081957
C23	C25	1.388670
C24	C26	1.388749
C24	H50	1.082108
C25	H51	1.082143
C25	C26	1.387717
C26	H52	1.081669

Solvation input


CPCM Dielectric	-0.02883233Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85126253	Eh
Nuclear Repulsion	2332.40615701	Eh
Electronic Energy	-3450.25741954	Eh
One Electron Energy	-6154.91821852	Eh
Two Electron Energy	2704.66079898	Eh
Potential Energy	-2230.65512278	Eh
Kinetic Energy	1112.80386026	Eh
Virial Ratio	2.00453575
Dispersion correction	-0.029128591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.90073	15.00877	0.10804
y	-11.13465	12.00516	0.87051
z	7.62361	-6.19147	1.43215
μ [Debye]			4.26879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85126253	Eh
Final Single Point Energy	-1117.88039112
CPCM Dielectric	-0.02883233	Eh
Nuclear Repulsion	2332.40615701	Eh
Dispersion correction	-0.029128591	Eh

Report data

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