Allethrin_RR_CONF126_water

Title:	Allethrin_RR_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453565
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF126_water
O	-0.252513	-1.390027	1.072792
O	-0.177690	0.716179	0.318509
O	-4.465334	0.642966	1.869897
C	2.756093	0.569981	1.439247
C	2.787754	0.366499	-0.044014
C	1.848892	-0.470072	0.799936
C	3.886111	0.022174	2.276079
C	2.191569	1.859729	1.980673
C	3.918269	-0.307443	-0.722882
C	0.392929	-0.282012	0.695306
C	4.768195	0.264111	-1.581227
C	-1.680938	-1.420977	1.065601
C	5.875299	-0.525849	-2.210821
C	4.716252	1.705346	-1.985427
C	-2.368252	-0.550402	2.108305
C	-2.312213	-1.045643	-0.249654
C	-3.387922	-0.250709	-0.069714
C	-3.540858	0.036496	1.363038
C	-1.798099	-1.625439	-1.512100
C	-4.342973	0.266889	-1.039699
C	-4.076416	0.581124	-2.310156
C	-5.085478	1.102805	-3.273373
H	2.299479	1.154347	-0.608982
H	2.153659	-1.497248	0.967827
H	3.570209	-0.101033	3.313506
H	4.244481	-0.943919	1.922813
H	4.731433	0.713171	2.268093
H	3.005084	2.569680	2.141168
H	1.478380	2.332545	1.309726
H	1.700044	1.702237	2.942858
H	4.061832	-1.358441	-0.488530
H	-1.899031	-2.474937	1.253652
H	5.808265	-0.494875	-3.301357
H	6.851217	-0.107859	-1.950866
H	5.862673	-1.570908	-1.901839
H	4.559783	1.800976	-3.063021
H	3.935958	2.272543	-1.481278
H	5.670474	2.193286	-1.770582
H	-1.732173	0.260737	2.469240
H	-2.698478	-1.113098	2.981511
H	-1.041712	-0.975059	-1.958712
H	-2.591233	-1.746510	-2.249956
H	-1.327839	-2.593564	-1.338489
H	-5.351001	0.428618	-0.666895
H	-3.064553	0.478498	-2.689079
H	-6.070686	1.204231	-2.818730
H	-4.785955	2.077928	-3.663674
H	-5.175853	0.441749	-4.138256

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	1.336708
O1	C12	1.428778
O2	C10	1.209945
O3	C18	1.216293
C4	C5	1.497488
C4	C8	1.508403
C4	C6	1.521000
C4	C7	1.509080
C5	H23	1.085498
C5	C6	1.514452
C5	C9	1.480920
C6	H24	1.084509
C6	C10	1.471782
C7	H25	1.091434
C7	H26	1.089294
C7	H27	1.091838
C8	H29	1.087365
C8	H30	1.091879
C8	H28	1.091602
C9	C11	1.336340
C9	H31	1.086337
C11	C14	1.497743
C11	C13	1.498701
C12	H32	1.092593
C12	C15	1.522345
C12	C16	1.506413
C13	H35	1.089852
C13	H34	1.093027
C13	H33	1.093033
C14	H36	1.093086
C14	H38	1.093062
C14	H37	1.088456
C15	C18	1.508270
C15	H40	1.090030
C15	H39	1.092162
C16	C19	1.481299
C16	C17	1.349610
C17	C18	1.469236
C17	C20	1.456331
C19	H41	1.092967
C19	H43	1.090207
C19	H42	1.090023
C20	C21	1.335611
C20	H44	1.086858
C21	C22	1.489344
C21	H45	1.085349
C22	H47	1.092206
C22	H46	1.089781
C22	H48	1.092330

Solvation input


CPCM Dielectric	-0.03735134Eh
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	-965.42249814	Eh
Nuclear Repulsion	1798.38746116	Eh
Electronic Energy	-2763.80995930	Eh
One Electron Energy	-4883.63790274	Eh
Two Electron Energy	2119.82794344	Eh
Potential Energy	-1926.42678488	Eh
Kinetic Energy	961.00428674	Eh
Virial Ratio	2.00459749
Dispersion correction	-0.022185170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.57028	-20.21260	2.35768
y	3.73801	-5.42895	-1.69094
z	-11.71936	10.61234	-1.10702
μ [Debye]			7.89326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42249814	Eh
Final Single Point Energy	-965.44468331
CPCM Dielectric	-0.03735134	Eh
Nuclear Repulsion	1798.38746116	Eh
Dispersion correction	-0.022185170	Eh

Report data

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