Bioresmethrin_CONF296_water

Title:	Bioresmethrin_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454701
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF296_water
O	-1.233014	1.754170	1.255948
O	-0.704998	-0.386854	1.636660
O	1.659838	1.440418	-1.783245
C	-3.362592	-0.726405	-0.081985
C	-3.598159	-1.107331	1.350012
C	-2.946392	0.217788	1.037071
C	-2.323537	-1.486592	-0.867468
C	-4.528891	-0.270286	-0.922765
C	-4.951669	-1.114724	1.952800
C	-1.525787	0.452745	1.347393
C	-5.622141	-2.198833	2.354555
C	-6.987556	-2.081340	2.961953
C	-5.108910	-3.600811	2.236668
C	0.115698	2.163786	1.470561
C	0.956896	1.958355	0.258845
C	2.331314	2.337181	0.124828
C	0.603070	1.421826	-0.930652
C	2.706340	2.001270	-1.131829
C	4.002049	2.098827	-1.854920
C	4.761755	0.792940	-1.847924
C	5.826505	0.602987	-0.972293
C	4.397208	-0.249608	-2.696513
C	6.514950	-0.602897	-0.942802
C	5.081202	-1.456926	-2.666620
C	6.142825	-1.637753	-1.789218
H	-2.916137	-1.867179	1.718803
H	-3.574368	1.096735	1.135650
H	-2.799144	-2.318802	-1.388435
H	-1.858874	-0.851607	-1.623659
H	-1.535246	-1.904249	-0.245560
H	-5.070838	-1.130050	-1.321403
H	-5.237797	0.338786	-0.363294
H	-4.180062	0.321975	-1.770450
H	-5.432787	-0.147641	2.067731
H	-7.724630	-2.638679	2.378672
H	-7.322062	-1.046603	3.028161
H	-7.006274	-2.507356	3.968065
H	-5.768670	-4.191080	1.596299
H	-5.105608	-4.095181	3.210587
H	-4.105143	-3.667112	1.822482
H	0.545606	1.658440	2.338107
H	0.057161	3.224716	1.714216
H	2.954774	2.800163	0.873738
H	-0.315736	1.009898	-1.318450
H	4.598896	2.872965	-1.372130
H	3.828241	2.426597	-2.882845
H	6.122408	1.407324	-0.309189
H	3.576977	-0.116885	-3.391771
H	7.343510	-0.732235	-0.258465
H	4.787391	-2.257165	-3.333508
H	6.678391	-2.577873	-1.768477

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	1.425787
O1	C10	1.337081
O2	C10	1.209255
O3	C18	1.354276
O3	C17	1.357947
C4	C6	1.522173
C4	C8	1.508380
C4	C5	1.500404
C4	C7	1.508146
C5	C9	1.481687
C5	C6	1.509527
C5	H26	1.085601
C6	H27	1.084721
C6	C10	1.472964
C7	H28	1.090955
C7	H30	1.087479
C7	H29	1.091303
C8	H31	1.091702
C8	H33	1.091341
C8	H32	1.089277
C9	H34	1.086247
C9	C11	1.336500
C11	C13	1.497613
C11	C12	1.499031
C12	H37	1.092749
C12	H35	1.092759
C12	H36	1.089476
C13	H39	1.092214
C13	H40	1.087885
C13	H38	1.092599
C14	H41	1.092168
C14	H42	1.090122
C14	C15	1.489319
C15	C16	1.431955
C15	C17	1.352020
C16	H43	1.078852
C16	C18	1.353761
C17	H44	1.079016
C18	C19	1.487024
C19	H46	1.092828
C19	H45	1.090230
C19	C20	1.510809
C20	C22	1.392804
C20	C21	1.391583
C21	H47	1.083616
C21	C23	1.388878
C22	H48	1.083410
C22	C24	1.387933
C23	H49	1.082385
C23	C25	1.387741
C24	H50	1.082334
C24	C25	1.389092
C25	H51	1.082168

Solvation input


CPCM Dielectric	-0.03345585Eh
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	-1079.73985100	Eh
Nuclear Repulsion	2049.94547065	Eh
Electronic Energy	-3129.68532165	Eh
One Electron Energy	-5539.32030340	Eh
Two Electron Energy	2409.63498175	Eh
Potential Energy	-2154.59153204	Eh
Kinetic Energy	1074.85168104	Eh
Virial Ratio	2.00454776
Dispersion correction	-0.022608368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.33171	26.72102	-0.61069
y	-13.93370	14.66811	0.73441
z	4.02990	-4.19234	-0.16244
μ [Debye]			2.46265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.739851	Eh
Final Single Point Energy	-1079.76245937
CPCM Dielectric	-0.03345585	Eh
Nuclear Repulsion	2049.94547065	Eh
Dispersion correction	-0.022608368	Eh

Report data

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