Phenothrin_RS_CONF227_water

Title:	Phenothrin_RS_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409985
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_CONF227_water
O	-1.517324	2.304207	0.275474
O	-0.468805	0.503181	1.081666
O	3.576008	0.880998	-1.662759
C	-2.755101	-1.048466	-0.368915
C	-3.283514	-0.862929	1.019821
C	-2.721692	0.336133	0.257304
C	-3.765411	-1.213662	-1.478661
C	-1.489383	-1.834209	-0.609186
C	-2.632444	-1.437333	2.213527
C	-1.455983	1.007697	0.595190
C	-3.250207	-2.093187	3.202871
C	-2.465094	-2.637066	4.359565
C	-4.722185	-2.360130	3.282984
C	-0.315162	3.086403	0.369920
C	0.575891	2.803936	-0.805370
C	1.699353	2.001861	-0.660161
C	0.243729	3.301923	-2.063659
C	2.459198	1.672843	-1.774799
C	1.026492	2.989999	-3.163591
C	2.132010	2.160585	-3.029146
C	3.486108	-0.297586	-0.963586
C	4.627742	-0.716948	-0.293864
C	2.332059	-1.073200	-0.952491
C	4.614118	-1.925374	0.387774
C	2.332562	-2.276240	-0.260491
C	3.467572	-2.708029	0.412785
H	-4.365043	-0.813222	1.076006
H	-3.476114	1.017800	-0.116817
H	-4.673249	-0.639000	-1.292122
H	-4.050289	-2.262187	-1.584193
H	-3.351323	-0.884758	-2.433871
H	-0.961337	-1.458347	-1.487833
H	-1.749670	-2.875689	-0.806647
H	-0.795181	-1.829938	0.225743
H	-1.557727	-1.330784	2.290876
H	-2.569370	-3.723136	4.426944
H	-2.832962	-2.233719	5.306612
H	-1.403060	-2.404453	4.284232
H	-5.285268	-2.020631	2.416055
H	-5.150984	-1.881908	4.167542
H	-4.905736	-3.431464	3.395664
H	0.194969	2.908865	1.317192
H	-0.659702	4.118905	0.359316
H	1.973533	1.625122	0.317346
H	-0.625846	3.936936	-2.180388
H	0.770251	3.381820	-4.138938
H	2.735413	1.896893	-3.888304
H	5.518859	-0.102358	-0.310469
H	1.440573	-0.756175	-1.478951
H	5.505315	-2.249793	0.908927
H	1.434099	-2.880020	-0.255046
H	3.458450	-3.646769	0.950006

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	1.336757
O1	C14	1.437339
O2	C10	1.210667
O3	C18	1.373622
O3	C21	1.373312
C4	C6	1.519994
C4	C7	1.509819
C4	C5	1.497408
C4	C8	1.509028
C5	C9	1.476064
C5	H27	1.084128
C5	C6	1.528014
C6	H28	1.083415
C6	C10	1.472136
C7	H31	1.091821
C7	H29	1.090506
C7	H30	1.091649
C8	H32	1.091845
C8	H33	1.091522
C8	H34	1.085837
C9	H35	1.082752
C9	C11	1.338124
C11	C13	1.498131
C11	C12	1.500049
C12	H36	1.093143
C12	H38	1.089817
C12	H37	1.093121
C13	H41	1.092769
C13	H40	1.093164
C13	H39	1.088066
C14	H43	1.088522
C14	C15	1.501689
C14	H42	1.090448
C15	C16	1.388012
C15	C17	1.393418
C16	C18	1.388537
C16	H44	1.082879
C17	C19	1.385592
C17	H45	1.083064
C18	C20	1.385038
C19	C20	1.388587
C19	H46	1.081890
C20	H47	1.082488
C21	C22	1.388424
C21	C23	1.390514
C22	H48	1.082629
C22	C24	1.387483
C23	H49	1.082780
C23	C25	1.387865
C24	C26	1.388432
C24	H50	1.082165
C25	H51	1.082504
C25	C26	1.388521
C26	H52	1.081630

Solvation input


CPCM Dielectric	-0.02977831Eh
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	-1117.85295941	Eh
Nuclear Repulsion	2295.12397946	Eh
Electronic Energy	-3412.97693887	Eh
One Electron Energy	-6080.63079270	Eh
Two Electron Energy	2667.65385384	Eh
Potential Energy	-2230.65007740	Eh
Kinetic Energy	1112.79711799	Eh
Virial Ratio	2.00454336
Dispersion correction	-0.025991211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.89620	22.40875	-1.48746
y	-17.53359	17.59156	0.05796
z	10.55998	-10.85310	-0.29312
μ [Debye]			3.85635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85295941	Eh
Final Single Point Energy	-1117.87895062
CPCM Dielectric	-0.02977831	Eh
Nuclear Repulsion	2295.12397946	Eh
Dispersion correction	-0.025991211	Eh

Report data

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