Bioresmethrin_CONF64_water

Title:	Bioresmethrin_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454762
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_CONF64_water
O	-1.674035	2.382342	0.907091
O	-1.977798	1.587724	-1.159804
O	2.177323	2.573592	-1.252376
C	-3.719577	-0.588820	0.274576
C	-2.333851	-1.117400	0.069777
C	-2.534751	0.237382	0.738469
C	-4.521473	-0.178969	-0.936354
C	-4.578981	-1.169611	1.372351
C	-1.757778	-2.228542	0.851331
C	-2.054133	1.441312	0.039826
C	-1.050534	-3.239111	0.334816
C	-0.486746	-4.317787	1.208105
C	-0.758127	-3.371823	-1.135796
C	-0.957946	3.517788	0.389316
C	0.409323	3.105537	-0.020276
C	1.402083	2.508147	0.821743
C	0.936155	3.113268	-1.265354
C	2.448405	2.195252	0.023704
C	3.696510	1.424276	0.263841
C	3.455973	-0.043326	-0.005566
C	2.972213	-0.868404	1.006614
C	3.641399	-0.578672	-1.276620
C	2.681925	-2.201892	0.756273
C	3.350988	-1.913198	-1.530731
C	2.870306	-2.729258	-0.515193
H	-1.985636	-1.047237	-0.955527
H	-2.389958	0.256033	1.812699
H	-5.190005	0.650782	-0.699755
H	-3.905966	0.113788	-1.782677
H	-5.141527	-1.016649	-1.259830
H	-4.019017	-1.389770	2.280385
H	-5.376502	-0.473899	1.638935
H	-5.047760	-2.096585	1.036350
H	-1.916512	-2.205746	1.925210
H	-0.657486	-4.125137	2.267147
H	0.589794	-4.427220	1.052014
H	-0.929581	-5.287232	0.964286
H	-1.629081	-3.163020	-1.757274
H	-0.417774	-4.378594	-1.377712
H	0.032858	-2.686480	-1.449955
H	-0.930855	4.221591	1.219940
H	-1.501638	3.986924	-0.431891
H	1.331386	2.317825	1.881308
H	0.565203	3.461727	-2.216476
H	3.997747	1.567538	1.302147
H	4.506321	1.802215	-0.363458
H	2.816889	-0.461424	1.999048
H	4.017058	0.050602	-2.074721
H	2.308177	-2.830527	1.554399
H	3.502382	-2.316018	-2.523905
H	2.641920	-3.768797	-0.712518

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	1.438788
O1	C10	1.334976
O2	C10	1.210940
O3	C17	1.353483
O3	C18	1.358310
C4	C7	1.509095
C4	C6	1.517109
C4	C5	1.497189
C4	C8	1.510299
C5	C9	1.475576
C5	H26	1.085092
C5	C6	1.524121
C6	H27	1.084105
C6	C10	1.472597
C7	H29	1.086655
C7	H28	1.091513
C7	H30	1.091243
C8	H31	1.089291
C8	H33	1.091756
C8	H32	1.091385
C9	H34	1.085786
C9	C11	1.337248
C11	C13	1.505262
C11	C12	1.498010
C12	H35	1.089879
C12	H36	1.093288
C12	H37	1.093332
C13	H38	1.090135
C13	H40	1.092725
C13	H39	1.089932
C14	H41	1.089040
C14	H42	1.090904
C14	C15	1.485645
C15	C17	1.351973
C15	C16	1.432286
C16	C18	1.352612
C16	H43	1.078841
C17	H44	1.078732
C18	C19	1.486552
C19	C20	1.511388
C19	H45	1.090572
C19	H46	1.091850
C20	C21	1.392582
C20	C22	1.391602
C21	H47	1.083828
C21	C23	1.387490
C22	C24	1.389198
C22	H48	1.083545
C23	C25	1.389326
C23	H49	1.082532
C24	C25	1.388642
C24	H50	1.082395
C25	H51	1.082469

Solvation input


CPCM Dielectric	-0.03214829Eh
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	-1079.73854603	Eh
Nuclear Repulsion	2202.84784496	Eh
Electronic Energy	-3282.58639100	Eh
One Electron Energy	-5845.64669018	Eh
Two Electron Energy	2563.06029918	Eh
Potential Energy	-2154.59739166	Eh
Kinetic Energy	1074.85884563	Eh
Virial Ratio	2.00453985
Dispersion correction	-0.026021078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.76367	13.85720	0.09353
y	-21.50474	21.12764	-0.37710
z	3.32620	-2.18680	1.13941
μ [Debye]			3.05989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73854603	Eh
Final Single Point Energy	-1079.76456711
CPCM Dielectric	-0.03214829	Eh
Nuclear Repulsion	2202.84784496	Eh
Dispersion correction	-0.026021078	Eh

Report data

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