Bioresmethrin_CONF3_water

Title:	Bioresmethrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454703
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_CONF3_water
O	-1.907169	2.243174	0.787770
O	-1.903976	1.701203	-1.382985
O	2.308385	2.029840	1.065477
C	-3.512004	-0.841554	-0.530289
C	-2.063118	-1.144934	-0.363446
C	-2.646468	0.119508	0.258939
C	-4.040260	-0.488073	-1.898683
C	-4.507677	-1.609374	0.306755
C	-1.568264	-2.242300	0.506187
C	-2.140263	1.410498	-0.231156
C	-0.549148	-2.145477	1.364460
C	-0.119231	-3.313455	2.197205
C	0.233772	-0.885217	1.577982
C	-1.047918	3.376816	0.554893
C	0.360596	2.906346	0.457833
C	1.072174	2.489325	-0.713641
C	1.167572	2.605388	1.503100
C	2.241159	1.956858	-0.288924
C	3.318347	1.214456	-0.992655
C	3.069859	-0.275212	-0.907211
C	3.829247	-1.086075	-0.072221
C	2.025436	-0.847312	-1.632093
C	3.552405	-2.444795	0.037491
C	1.746916	-2.200995	-1.525588
C	2.510278	-3.005440	-0.686489
H	-1.461019	-0.950897	-1.249824
H	-2.783143	0.081335	1.333379
H	-4.406730	-1.392687	-2.388025
H	-4.877852	0.208740	-1.831315
H	-3.287492	-0.050421	-2.549474
H	-4.133499	-1.821530	1.308401
H	-5.434078	-1.042356	0.414192
H	-4.755997	-2.562013	-0.164868
H	-2.075981	-3.198578	0.409383
H	0.916097	-3.587979	1.977823
H	-0.744895	-4.190453	2.033374
H	-0.153174	-3.066922	3.261643
H	-0.058013	-0.400937	2.514379
H	0.106403	-0.162719	0.775038
H	1.299841	-1.105697	1.664163
H	-1.194316	4.015320	1.423581
H	-1.359041	3.932288	-0.329782
H	0.744231	2.563257	-1.738004
H	1.061226	2.736549	2.568955
H	4.296018	1.460220	-0.572807
H	3.327064	1.533819	-2.035931
H	4.642717	-0.654924	0.499070
H	1.421208	-0.224476	-2.282227
H	4.151616	-3.063937	0.692721
H	0.932581	-2.629518	-2.095923
H	2.292813	-4.062144	-0.600230

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	1.336373
O1	C14	1.441419
O2	C10	1.211219
O3	C18	1.358031
O3	C17	1.350638
C4	C7	1.508809
C4	C6	1.515148
C4	C5	1.489680
C4	C8	1.510482
C5	H26	1.088963
C5	C9	1.485043
C5	C6	1.525278
C6	C10	1.470745
C6	H27	1.083771
C7	H30	1.087073
C7	H29	1.091626
C7	H28	1.091825
C8	H32	1.091454
C8	H33	1.091610
C8	H31	1.090098
C9	C11	1.335891
C9	H34	1.087021
C11	C12	1.497486
C11	C13	1.498937
C12	H37	1.093142
C12	H36	1.089689
C12	H35	1.093342
C13	H38	1.093849
C13	H40	1.092036
C13	H39	1.087633
C14	H41	1.087998
C14	H42	1.089953
C14	C15	1.488178
C15	C17	1.354389
C15	C16	1.432690
C16	C18	1.352934
C16	H43	1.078115
C17	H44	1.079148
C18	C19	1.485507
C19	C20	1.512666
C19	H46	1.091097
C19	H45	1.092022
C20	C21	1.389740
C20	C22	1.394120
C21	C23	1.390970
C21	H47	1.083512
C22	C24	1.386136
C22	H48	1.084293
C23	H49	1.082459
C23	C25	1.387263
C24	H50	1.082615
C24	C25	1.390662
C25	H51	1.082292

Solvation input


CPCM Dielectric	-0.02783079Eh
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	-1079.73709809	Eh
Nuclear Repulsion	2287.62217227	Eh
Electronic Energy	-3367.35927036	Eh
One Electron Energy	-6015.02477867	Eh
Two Electron Energy	2647.66550830	Eh
Potential Energy	-2154.60249214	Eh
Kinetic Energy	1074.86539405	Eh
Virial Ratio	2.00453239
Dispersion correction	-0.031621938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.81118	10.97406	0.16288
y	-16.48109	16.12124	-0.35985
z	3.02701	-2.12163	0.90538
μ [Debye]			2.51078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73709809	Eh
Final Single Point Energy	-1079.76872003
CPCM Dielectric	-0.02783079	Eh
Nuclear Repulsion	2287.62217227	Eh
Dispersion correction	-0.031621938	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License