Bioresmethrin_CONF466_water

Title:	Bioresmethrin_CONF466_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454728
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_CONF466_water
O	-1.422724	2.111615	0.819847
O	-2.102774	1.225571	-1.118259
O	2.224446	2.108103	-1.695064
C	-4.100023	-0.226479	0.866841
C	-3.064743	-1.178552	0.348000
C	-2.624725	0.135959	0.948633
C	-5.006334	0.464617	-0.120812
C	-4.776049	-0.526868	2.181804
C	-2.727523	-2.439984	1.047714
C	-2.039199	1.182220	0.090501
C	-2.981549	-3.671632	0.595202
C	-2.585498	-4.882647	1.384551
C	-3.676035	-3.964302	-0.699208
C	-0.764667	3.188195	0.127646
C	0.575755	2.777899	-0.366595
C	1.778132	2.654386	0.404421
C	0.912459	2.428487	-1.629776
C	2.746705	2.249141	-0.448131
C	4.182005	1.915969	-0.264621
C	4.437977	0.432627	-0.384372
C	4.087373	-0.422290	0.658127
C	4.999262	-0.107665	-1.536070
C	4.299824	-1.788759	0.554435
C	5.212012	-1.476937	-1.643959
C	4.863440	-2.320937	-0.599242
H	-3.006783	-1.214791	-0.735391
H	-2.206539	0.092390	1.948800
H	-4.557737	0.586008	-1.104368
H	-5.917726	-0.122068	-0.250337
H	-5.301289	1.451492	0.241693
H	-4.098058	-0.963949	2.913939
H	-5.190790	0.384041	2.617227
H	-5.600750	-1.226969	2.033776
H	-2.235762	-2.341996	2.011400
H	-2.080766	-4.622154	2.314608
H	-1.917006	-5.525622	0.806168
H	-3.459087	-5.491031	1.632609
H	-3.941595	-3.071904	-1.262734
H	-4.596303	-4.525302	-0.517284
H	-3.054789	-4.594920	-1.340079
H	-0.673950	3.975269	0.874082
H	-1.391199	3.564148	-0.681139
H	1.899136	2.852149	1.458123
H	0.353003	2.377603	-2.550652
H	4.479237	2.268327	0.724262
H	4.790996	2.458775	-0.991910
H	3.648343	-0.012432	1.560544
H	5.279019	0.546468	-2.353324
H	4.028045	-2.439543	1.375532
H	5.652495	-1.882819	-2.545564
H	5.030217	-3.387086	-0.681323

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	1.439168
O1	C10	1.332577
O2	C10	1.211207
O3	C17	1.352116
O3	C18	1.359223
C4	C5	1.499148
C4	C8	1.508765
C4	C6	1.521366
C4	C7	1.508135
C5	C6	1.510733
C5	C9	1.481394
C5	H26	1.085545
C6	H27	1.084948
C6	C10	1.474413
C7	H28	1.087822
C7	H30	1.091939
C7	H29	1.091610
C8	H31	1.089373
C8	H32	1.091494
C8	H33	1.091872
C9	H34	1.086334
C9	C11	1.336508
C11	C13	1.497820
C11	C12	1.498828
C12	H36	1.093081
C12	H35	1.089778
C12	H37	1.093079
C13	H40	1.092859
C13	H38	1.088328
C13	H39	1.093028
C14	H41	1.088523
C14	C15	1.486388
C14	H42	1.089962
C15	C17	1.353176
C15	C16	1.433678
C16	H43	1.078907
C16	C18	1.352480
C17	H44	1.078700
C18	C19	1.484845
C19	C20	1.510022
C19	H46	1.092912
C19	H45	1.091051
C20	C21	1.393058
C20	C22	1.390455
C21	C23	1.386768
C21	H47	1.084014
C22	C24	1.389895
C22	H48	1.083540
C23	H49	1.082397
C23	C25	1.389909
C24	H50	1.082431
C24	C25	1.387542
C25	H51	1.082232

Solvation input


CPCM Dielectric	-0.03116534Eh
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	-1079.74136493	Eh
Nuclear Repulsion	2075.10507542	Eh
Electronic Energy	-3154.84644034	Eh
One Electron Energy	-5589.97570777	Eh
Two Electron Energy	2435.12926743	Eh
Potential Energy	-2154.59689044	Eh
Kinetic Energy	1074.85552551	Eh
Virial Ratio	2.00454558
Dispersion correction	-0.021950859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.59696	22.54007	-0.05689
y	-19.42999	19.43734	0.00735
z	7.44871	-6.22976	1.21895
μ [Debye]			3.10175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74136493	Eh
Final Single Point Energy	-1079.76331579
CPCM Dielectric	-0.03116534	Eh
Nuclear Repulsion	2075.10507542	Eh
Dispersion correction	-0.021950859	Eh

Report data

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