Bioresmethrin_CONF529_water

Title:	Bioresmethrin_CONF529_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454747
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_CONF529_water
O	-1.074988	0.865460	1.554519
O	-1.048326	-1.296034	0.974895
O	2.545074	2.213015	-0.666989
C	-3.683229	-0.424347	-0.530210
C	-4.006808	-1.222291	0.684804
C	-3.073609	-0.033664	0.811245
C	-2.828044	-1.040523	-1.609478
C	-4.709994	0.543106	-1.067187
C	-5.347137	-1.190176	1.326215
C	-1.648729	-0.251543	1.107826
C	-5.569926	-1.344568	2.633975
C	-6.957419	-1.332645	3.198301
C	-4.476374	-1.536017	3.638670
C	0.323929	0.837247	1.888048
C	1.176075	1.126893	0.705286
C	1.452847	0.298895	-0.433717
C	1.864972	2.273118	0.499547
C	2.284859	1.005961	-1.232271
C	2.978283	0.682179	-2.505742
C	4.422642	0.308128	-2.270384
C	5.406083	1.288062	-2.165262
C	4.784860	-1.026581	-2.112250
C	6.724797	0.940130	-1.904856
C	6.103206	-1.377581	-1.855620
C	7.077545	-0.394028	-1.749314
H	-3.493196	-2.179155	0.741160
H	-3.491773	0.863373	1.253255
H	-2.167070	-1.821836	-1.240607
H	-3.470366	-1.492046	-2.367972
H	-2.216325	-0.285381	-2.106767
H	-5.284172	1.026084	-0.276686
H	-4.226067	1.327721	-1.651317
H	-5.413594	0.029795	-1.725616
H	-6.201792	-1.058796	0.668347
H	-7.713700	-1.179922	2.428722
H	-7.068637	-0.542426	3.945143
H	-7.179895	-2.272622	3.709679
H	-4.487320	-0.729815	4.376822
H	-3.482601	-1.570959	3.195781
H	-4.626752	-2.463373	4.197041
H	0.583477	-0.116000	2.348907
H	0.450063	1.615463	2.638964
H	1.090304	-0.696966	-0.629862
H	1.961483	3.179776	1.076528
H	2.915386	1.529785	-3.192638
H	2.450520	-0.149034	-2.974173
H	5.141825	2.331153	-2.292722
H	4.027982	-1.798125	-2.192618
H	7.478980	1.712638	-1.826893
H	6.369393	-2.420448	-1.740766
H	8.105766	-0.665724	-1.549091

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	1.438404
O1	C10	1.332820
O2	C10	1.212071
O3	C17	1.351650
O3	C18	1.358026
C4	C7	1.508587
C4	C8	1.509489
C4	C6	1.524392
C4	C5	1.489187
C5	H26	1.087457
C5	C9	1.486244
C5	C6	1.516470
C6	H27	1.083932
C6	C10	1.471637
C7	H30	1.091667
C7	H29	1.091679
C7	H28	1.087843
C8	H31	1.089881
C8	H32	1.091336
C8	H33	1.091820
C9	H34	1.086502
C9	C11	1.335555
C11	C12	1.497913
C11	C13	1.497304
C12	H37	1.092959
C12	H35	1.089742
C12	H36	1.092972
C13	H40	1.092877
C13	H39	1.088557
C13	H38	1.093138
C14	C15	1.486262
C14	H42	1.088763
C14	H41	1.090154
C15	C17	1.353048
C15	C16	1.435100
C16	H43	1.077798
C16	C18	1.352729
C17	H44	1.079004
C18	C19	1.485732
C19	H45	1.092803
C19	H46	1.090356
C19	C20	1.510457
C20	C22	1.391997
C20	C21	1.392292
C21	C23	1.388479
C21	H47	1.083567
C22	C24	1.388199
C22	H48	1.083791
C23	H49	1.082423
C23	C25	1.388741
C24	H50	1.082413
C24	C25	1.388529
C25	H51	1.082195

Solvation input


CPCM Dielectric	-0.02872864Eh
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	-1079.73975044	Eh
Nuclear Repulsion	2054.78596716	Eh
Electronic Energy	-3134.52571760	Eh
One Electron Energy	-5549.01503692	Eh
Two Electron Energy	2414.48931932	Eh
Potential Energy	-2154.59583240	Eh
Kinetic Energy	1074.85608197	Eh
Virial Ratio	2.00454356
Dispersion correction	-0.022797831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.39153	27.76331	-0.62821
y	-7.18405	7.84778	0.66373
z	4.59265	-4.45148	0.14117
μ [Debye]			2.35046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73975044	Eh
Final Single Point Energy	-1079.76254827
CPCM Dielectric	-0.02872864	Eh
Nuclear Repulsion	2054.78596716	Eh
Dispersion correction	-0.022797831	Eh

Report data

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