Phenothrin_RR_CONF113_water

Title:	Phenothrin_RR_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410455
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_CONF113_water
O	0.471402	-2.848727	0.192703
O	-0.177279	-1.289719	1.662694
O	2.737692	2.205470	0.061997
C	-3.075069	-1.938734	0.687438
C	-2.523660	-0.827116	-0.132446
C	-1.718377	-2.114517	0.028922
C	-4.168905	-2.800616	0.102835
C	-3.198063	-1.764982	2.181204
C	-3.070469	-0.445207	-1.459153
C	-0.433175	-2.027133	0.736214
C	-2.352941	0.060642	-2.466559
C	-2.999628	0.472115	-3.753574
C	-0.870492	0.267720	-2.408437
C	1.861667	-2.607939	0.475687
C	2.307212	-1.414898	-0.319581
C	2.400808	-0.166207	0.279819
C	2.520554	-1.537290	-1.690962
C	2.656544	0.954699	-0.498723
C	2.815490	-0.416864	-2.450835
C	2.867095	0.840611	-1.862981
C	1.767105	2.601922	0.948726
C	0.440898	2.200412	0.833484
C	2.157010	3.472153	1.957207
C	-0.491181	2.670011	1.747716
C	1.210857	3.941720	2.857194
C	-0.114645	3.540234	2.761855
H	-2.119877	-0.001095	0.449914
H	-1.710007	-2.771935	-0.832443
H	-5.146644	-2.342534	0.263614
H	-4.180457	-3.779484	0.585235
H	-4.048414	-2.962682	-0.968288
H	-3.042873	-2.711674	2.701730
H	-4.205697	-1.421357	2.422137
H	-2.501968	-1.035994	2.588158
H	-4.142734	-0.556576	-1.595672
H	-2.829400	1.533122	-3.953346
H	-4.075346	0.298445	-3.748316
H	-2.571466	-0.072641	-4.598692
H	-0.416798	-0.101356	-1.490214
H	-0.626027	1.329357	-2.498907
H	-0.380743	-0.231071	-3.248364
H	2.371674	-3.513940	0.153920
H	2.034476	-2.480128	1.544407
H	2.257832	-0.066544	1.348316
H	2.454407	-2.509486	-2.163573
H	2.987174	-0.514348	-3.514557
H	3.071691	1.721569	-2.457757
H	0.125748	1.532278	0.042410
H	3.192136	3.779319	2.035966
H	-1.522109	2.352653	1.656367
H	1.517936	4.619820	3.642550
H	-0.847354	3.902570	3.470327

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	1.439061
O1	C10	1.337416
O2	C10	1.211457
O3	C21	1.373136
O3	C18	1.373106
C4	C8	1.508859
C4	C5	1.487265
C4	C7	1.510324
C4	C6	1.518274
C5	C6	1.527063
C5	H27	1.088345
C5	C9	1.484926
C6	H28	1.083613
C6	C10	1.469572
C7	H30	1.091341
C7	H29	1.091633
C7	H31	1.089994
C8	H32	1.091447
C8	H33	1.091537
C8	H34	1.087007
C9	H35	1.086643
C9	C11	1.336262
C11	C13	1.497970
C11	C12	1.497973
C12	H38	1.092843
C12	H36	1.092988
C12	H37	1.089660
C13	H39	1.088664
C13	H40	1.093170
C13	H41	1.092760
C14	H42	1.088338
C14	H43	1.090120
C14	C15	1.501435
C15	C17	1.393263
C15	C16	1.388261
C16	H44	1.082618
C16	C18	1.388510
C17	C19	1.385550
C17	H45	1.083006
C18	C20	1.385116
C19	H46	1.081889
C19	C20	1.389057
C20	H47	1.082453
C21	C23	1.387934
C21	C22	1.390437
C22	H48	1.082368
C22	C24	1.387485
C23	H49	1.082608
C23	C25	1.387687
C24	H50	1.082531
C24	C26	1.388361
C25	H51	1.082082
C25	C26	1.388249
C26	H52	1.081703

Solvation input


CPCM Dielectric	-0.02906387Eh
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	-1117.85332614	Eh
Nuclear Repulsion	2374.02128886	Eh
Electronic Energy	-3491.87461500	Eh
One Electron Energy	-6238.02484417	Eh
Two Electron Energy	2746.15022917	Eh
Potential Energy	-2230.66039544	Eh
Kinetic Energy	1112.80706930	Eh
Virial Ratio	2.00453471
Dispersion correction	-0.030003098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.79020	22.22799	-0.56221
y	-5.56239	4.87083	-0.69156
z	-7.98689	6.91197	-1.07492
μ [Debye]			3.54924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85332614	Eh
Final Single Point Energy	-1117.88332924
CPCM Dielectric	-0.02906387	Eh
Nuclear Repulsion	2374.02128886	Eh
Dispersion correction	-0.030003098	Eh

Report data

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