Bioresmethrin_CONF470_water

Title:	Bioresmethrin_CONF470_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454730
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_CONF470_water
O	-1.314477	1.443503	1.210775
O	-2.188655	1.666832	-0.834621
O	2.075238	2.527667	-1.346836
C	-1.490323	-1.578803	0.346965
C	-2.335646	-1.234235	1.529152
C	-2.450475	-0.398124	0.275344
C	-0.000522	-1.337908	0.408161
C	-1.861041	-2.768061	-0.504265
C	-3.483095	-2.082832	1.948115
C	-1.977486	0.992333	0.151100
C	-4.659584	-1.622782	2.381673
C	-5.761201	-2.553743	2.786524
C	-4.987709	-0.165875	2.496246
C	-0.641578	2.712022	1.100070
C	0.617793	2.559717	0.327087
C	1.830111	1.939692	0.774417
C	0.830159	2.891974	-0.967115
C	2.678796	1.941990	-0.278434
C	4.032134	1.367394	-0.487220
C	3.955083	0.081219	-1.276605
C	3.534611	-1.092564	-0.654929
C	4.252497	0.052281	-2.634585
C	3.417004	-2.272140	-1.374844
C	4.134254	-1.127851	-3.359296
C	3.715966	-2.292780	-2.732073
H	-1.793716	-0.761507	2.344119
H	-3.326887	-0.577557	-0.337984
H	0.283137	-0.590714	1.146661
H	0.510694	-2.265250	0.675363
H	0.386431	-1.020011	-0.562426
H	-2.939307	-2.903696	-0.588199
H	-1.461909	-2.654836	-1.513926
H	-1.440136	-3.684533	-0.085501
H	-3.331086	-3.158212	1.910429
H	-5.479867	-3.600135	2.670803
H	-6.659160	-2.376440	2.188997
H	-6.048786	-2.392611	3.828448
H	-4.146155	0.486549	2.271376
H	-5.330671	0.068612	3.507006
H	-5.809180	0.099557	1.825642
H	-0.438769	3.002494	2.129167
H	-1.298628	3.462296	0.660449
H	2.032968	1.536517	1.754487
H	0.219034	3.382062	-1.708723
H	4.473141	1.180270	0.492838
H	4.677817	2.085137	-0.998486
H	3.294291	-1.081039	0.402306
H	4.582096	0.957365	-3.130829
H	3.091765	-3.176260	-0.876219
H	4.369474	-1.135698	-4.415788
H	3.624584	-3.212123	-3.295684

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	1.328927
O1	C14	1.440205
O2	C10	1.212925
O3	C17	1.351713
O3	C18	1.359699
C4	C5	1.493608
C4	C8	1.508761
C4	C6	1.523491
C4	C7	1.510391
C5	H26	1.086891
C5	C6	1.511391
C5	C9	1.487376
C6	C10	1.473949
C6	H27	1.084650
C7	H30	1.092168
C7	H28	1.088184
C7	H29	1.092109
C8	H31	1.090000
C8	H32	1.091578
C8	H33	1.091991
C9	C11	1.335569
C9	H34	1.086724
C11	C12	1.498050
C11	C13	1.497789
C12	H35	1.089714
C12	H36	1.093071
C12	H37	1.092829
C13	H38	1.088318
C13	H40	1.093151
C13	H39	1.092814
C14	H41	1.088369
C14	H42	1.089905
C14	C15	1.485502
C15	C16	1.433266
C15	C17	1.352942
C16	H43	1.078999
C16	C18	1.352319
C17	H44	1.078723
C18	C19	1.485017
C19	H45	1.090879
C19	C20	1.511063
C19	H46	1.092453
C20	C22	1.390468
C20	C21	1.393214
C21	H47	1.084266
C21	C23	1.386906
C22	H48	1.083545
C22	C24	1.389928
C23	C25	1.389919
C23	H49	1.082516
C24	C25	1.387600
C24	H50	1.082389
C25	H51	1.082220

Solvation input


CPCM Dielectric	-0.03115535Eh
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	-1079.73761018	Eh
Nuclear Repulsion	2165.42901707	Eh
Electronic Energy	-3245.16662725	Eh
One Electron Energy	-5770.16669700	Eh
Two Electron Energy	2525.00006975	Eh
Potential Energy	-2154.59974027	Eh
Kinetic Energy	1074.86213009	Eh
Virial Ratio	2.00453591
Dispersion correction	-0.026509540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.81814	17.30196	0.48382
y	-17.09809	16.45741	-0.64068
z	9.79405	-8.41501	1.37905
μ [Debye]			4.05600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73761018	Eh
Final Single Point Energy	-1079.76411972
CPCM Dielectric	-0.03115535	Eh
Nuclear Repulsion	2165.42901707	Eh
Dispersion correction	-0.026509540	Eh

Report data

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