Bioresmethrin_CONF342_water

Title:	Bioresmethrin_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454712
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_CONF342_water
O	-1.109206	1.445973	1.500684
O	-0.873115	-0.777804	1.595999
O	2.563024	2.396191	-0.894278
C	-3.430198	-0.582975	-0.249796
C	-3.777893	-1.099484	1.114391
C	-2.979360	0.176967	0.989377
C	-2.435748	-1.350372	-1.085065
C	-4.503365	0.082573	-1.075578
C	-5.154680	-1.039498	1.654060
C	-1.562193	0.197262	1.392627
C	-5.922265	-2.091252	1.954619
C	-7.308025	-1.905074	2.494511
C	-5.509294	-3.519047	1.771398
C	0.270693	1.647695	1.852188
C	1.147968	1.656945	0.651526
C	1.438467	0.592826	-0.266756
C	1.857955	2.721433	0.212377
C	2.296246	1.096882	-1.183676
C	2.992650	0.497700	-2.351619
C	4.447461	0.219640	-2.058406
C	5.405501	1.222406	-2.181896
C	4.847157	-1.040055	-1.622224
C	6.735292	0.970771	-1.872845
C	6.176696	-1.295415	-1.315427
C	7.125243	-0.288915	-1.437810
H	-3.193217	-1.961425	1.419718
H	-3.513475	1.103887	1.169378
H	-1.869639	-0.680239	-1.735259
H	-1.726389	-1.924788	-0.493235
H	-2.967628	-2.055734	-1.726298
H	-5.186101	0.684695	-0.477264
H	-4.058815	0.735740	-1.828559
H	-5.096927	-0.669181	-1.599892
H	-5.569046	-0.047383	1.808524
H	-7.423479	-2.402783	3.460552
H	-8.049613	-2.352480	1.827662
H	-7.562264	-0.853470	2.623855
H	-5.613942	-4.074965	2.705443
H	-4.486149	-3.638775	1.422664
H	-6.163017	-4.011499	1.047529
H	0.587444	0.899393	2.579377
H	0.300830	2.619890	2.341950
H	1.063654	-0.417407	-0.249408
H	1.955379	3.732938	0.575150
H	2.902952	1.158019	-3.218004
H	2.480281	-0.430972	-2.604707
H	5.113280	2.206327	-2.528952
H	4.111311	-1.829688	-1.525346
H	7.468926	1.759995	-1.974607
H	6.471623	-2.282020	-0.982069
H	8.162295	-0.486086	-1.199735

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	1.438182
O1	C10	1.332724
O2	C10	1.211174
O3	C17	1.351884
O3	C18	1.357618
C4	C5	1.499560
C4	C6	1.521945
C4	C8	1.508827
C4	C7	1.508477
C5	C6	1.510831
C5	C9	1.479994
C5	H26	1.085363
C6	H27	1.084832
C6	C10	1.473562
C7	H30	1.091610
C7	H29	1.087845
C7	H28	1.091929
C8	H32	1.091436
C8	H31	1.089339
C8	H33	1.091950
C9	H34	1.086209
C9	C11	1.336304
C11	C13	1.497569
C11	C12	1.498825
C12	H36	1.093075
C12	H35	1.092831
C12	H37	1.089605
C13	H38	1.091987
C13	H39	1.087555
C13	H40	1.092634
C14	H41	1.090454
C14	C15	1.487039
C14	H42	1.089008
C15	C17	1.352800
C15	C16	1.435263
C16	H43	1.077662
C16	C18	1.352997
C17	H44	1.078999
C18	C19	1.485964
C19	C20	1.509889
C19	H46	1.090416
C19	H45	1.093019
C20	C22	1.391705
C20	C21	1.392347
C21	C23	1.388228
C21	H47	1.083486
C22	C24	1.388167
C22	H48	1.083686
C23	H49	1.082335
C23	C25	1.388570
C24	H50	1.082358
C24	C25	1.388438
C25	H51	1.082143

Solvation input


CPCM Dielectric	-0.02987009Eh
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	-1079.74088917	Eh
Nuclear Repulsion	2043.68455442	Eh
Electronic Energy	-3123.42544360	Eh
One Electron Energy	-5526.74369185	Eh
Two Electron Energy	2403.31824825	Eh
Potential Energy	-2154.60144606	Eh
Kinetic Energy	1074.86055688	Eh
Virial Ratio	2.00454043
Dispersion correction	-0.022383002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.10698	29.34003	-0.76695
y	-13.95060	14.32891	0.37831
z	0.48097	-0.89475	-0.41378
μ [Debye]			2.41477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74088917	Eh
Final Single Point Energy	-1079.76327218
CPCM Dielectric	-0.02987009	Eh
Nuclear Repulsion	2043.68455442	Eh
Dispersion correction	-0.022383002	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License