Bioresmethrin_CONF90_water

Title:	Bioresmethrin_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454797
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_CONF90_water
O	-1.752712	2.311474	0.910217
O	-2.223029	1.765005	-1.208166
O	2.577233	2.442772	0.609799
C	-4.050645	-0.421894	0.093618
C	-2.720840	-1.014578	-0.249990
C	-2.790475	0.270118	0.573621
C	-4.883513	0.171491	-1.016331
C	-4.894245	-1.051406	1.177049
C	-2.194474	-2.242978	0.370860
C	-2.252418	1.502400	-0.025511
C	-1.364005	-3.130354	-0.189916
C	-0.936194	-4.354173	0.564286
C	-0.793628	-3.027564	-1.571779
C	-0.942281	3.426108	0.489240
C	0.448721	2.963264	0.240365
C	0.949193	2.214216	-0.876008
C	1.485485	3.067492	1.103761
C	2.238105	1.916997	-0.596739
C	3.244878	1.078069	-1.290868
C	3.527495	-0.200824	-0.534891
C	4.827380	-0.551492	-0.189641
C	2.484226	-1.050685	-0.169432
C	5.084467	-1.726335	0.507564
C	2.737166	-2.221983	0.528056
C	4.040188	-2.563755	0.870745
H	-2.422280	-0.844634	-1.278521
H	-2.587622	0.163203	1.633073
H	-5.471598	1.016522	-0.653224
H	-4.294063	0.508967	-1.864917
H	-5.583919	-0.580159	-1.384731
H	-5.637959	-0.338629	1.537275
H	-5.429728	-1.919760	0.788596
H	-4.312088	-1.375610	2.038474
H	-2.517393	-2.437893	1.389050
H	0.153055	-4.410001	0.638042
H	-1.255402	-5.262284	0.046037
H	-1.345367	-4.381714	1.573710
H	0.298362	-3.062448	-1.534772
H	-1.075926	-2.121085	-2.102778
H	-1.105746	-3.880249	-2.180071
H	-0.971345	4.127512	1.320979
H	-1.379392	3.915802	-0.380557
H	0.416848	1.921185	-1.765965
H	1.586133	3.542832	2.067287
H	4.175576	1.630116	-1.442881
H	2.852238	0.847235	-2.283330
H	5.647863	0.100189	-0.465499
H	1.462645	-0.792402	-0.426274
H	6.102820	-1.983175	0.769397
H	1.914697	-2.868846	0.807450
H	4.237753	-3.476397	1.417719

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	1.440982
O1	C10	1.334127
O2	C10	1.211816
O3	C17	1.351365
O3	C18	1.359110
C4	C6	1.515689
C4	C7	1.509226
C4	C5	1.495902
C4	C8	1.510553
C5	C9	1.473595
C5	H26	1.084387
C5	C6	1.527622
C6	H27	1.083983
C6	C10	1.472068
C7	H30	1.091451
C7	H29	1.086940
C7	H28	1.091681
C8	H33	1.089068
C8	H32	1.091639
C8	H31	1.091295
C9	H34	1.085808
C9	C11	1.338501
C11	C12	1.499859
C11	C13	1.498480
C12	H35	1.093170
C12	H37	1.089549
C12	H36	1.093225
C13	H38	1.093174
C13	H39	1.087822
C13	H40	1.092936
C14	C15	1.486960
C14	H41	1.088394
C14	H42	1.089685
C15	C17	1.353217
C15	C16	1.434515
C16	H43	1.077628
C16	C18	1.351897
C17	H44	1.079102
C18	C19	1.482972
C19	C20	1.512264
C19	H46	1.091985
C19	H45	1.092732
C20	C21	1.389916
C20	C22	1.394358
C21	H47	1.083503
C21	C23	1.390124
C22	C24	1.386509
C22	H48	1.084576
C23	C25	1.386972
C23	H49	1.082389
C24	C25	1.390004
C24	H50	1.083027
C25	H51	1.082187

Solvation input


CPCM Dielectric	-0.02956011Eh
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	-1079.74010244	Eh
Nuclear Repulsion	2167.68512111	Eh
Electronic Energy	-3247.42522355	Eh
One Electron Energy	-5774.65677816	Eh
Two Electron Energy	2527.23155460	Eh
Potential Energy	-2154.59553162	Eh
Kinetic Energy	1074.85542917	Eh
Virial Ratio	2.00454449
Dispersion correction	-0.024921446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.53420	15.57443	0.04024
y	-20.41465	19.90361	-0.51105
z	-1.69187	2.26716	0.57528
μ [Debye]			1.95856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74010244	Eh
Final Single Point Energy	-1079.76502389
CPCM Dielectric	-0.02956011	Eh
Nuclear Repulsion	2167.68512111	Eh
Dispersion correction	-0.024921446	Eh

Report data

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