Bioresmethrin_CONF735_water

Title:	Bioresmethrin_CONF735_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454779
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_CONF735_water
O	-1.459668	0.814708	-0.165574
O	-3.081534	0.391657	-1.641342
O	2.762785	2.163018	-0.103026
C	-4.907393	0.477880	0.911769
C	-4.618888	-0.938988	0.558565
C	-3.464527	0.037398	0.695764
C	-5.611776	1.356531	-0.091674
C	-5.257348	0.819458	2.340051
C	-4.787640	-2.044235	1.537310
C	-2.689924	0.422934	-0.494577
C	-3.985350	-3.104841	1.657909
C	-4.259747	-4.176533	2.668010
C	-2.763005	-3.321877	0.820802
C	-0.574196	1.189800	-1.234380
C	0.792841	1.315020	-0.674044
C	1.611114	0.270719	-0.130561
C	1.545949	2.436638	-0.626254
C	2.793822	0.838834	0.198934
C	4.065536	0.291522	0.739665
C	5.131745	0.206241	-0.327100
C	5.941485	1.301940	-0.613141
C	5.293073	-0.960028	-1.069916
C	6.892485	1.233505	-1.622673
C	6.246077	-1.032711	-2.076915
C	7.046790	0.066281	-2.358617
H	-4.846135	-1.196085	-0.473633
H	-2.877101	-0.046798	1.602921
H	-5.282723	2.393810	-0.010678
H	-5.470703	1.034244	-1.120136
H	-6.684491	1.338722	0.107662
H	-4.708075	0.216524	3.062864
H	-5.034436	1.867785	2.545959
H	-6.323271	0.668768	2.520781
H	-5.657666	-1.982302	2.185733
H	-4.398217	-5.145920	2.183096
H	-5.149207	-3.964931	3.260884
H	-3.415574	-4.291650	3.352496
H	-2.608631	-2.549334	0.069738
H	-2.821709	-4.282600	0.303385
H	-1.869205	-3.366819	1.448401
H	-0.900761	2.134282	-1.674012
H	-0.595399	0.426327	-2.014210
H	1.350260	-0.769352	-0.012008
H	1.358117	3.457710	-0.919924
H	3.858799	-0.700937	1.141278
H	4.415977	0.907279	1.571902
H	5.833433	2.214406	-0.039067
H	4.669672	-1.820381	-0.856143
H	7.515860	2.093003	-1.832938
H	6.362656	-1.948612	-2.641831
H	7.790177	0.011417	-3.143309

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	1.437742
O1	C10	1.332389
O2	C10	1.212191
O3	C17	1.352526
O3	C18	1.358531
C4	C6	1.523990
C4	C8	1.509680
C4	C7	1.508337
C4	C5	1.488457
C5	H26	1.087737
C5	C9	1.485931
C5	C6	1.518125
C6	H27	1.084017
C6	C10	1.471584
C7	H28	1.091230
C7	H30	1.091224
C7	H29	1.086970
C8	H32	1.091365
C8	H33	1.091587
C8	H31	1.089811
C9	C11	1.335327
C9	H34	1.086846
C11	C12	1.498039
C11	C13	1.497324
C12	H35	1.092715
C12	H37	1.092887
C12	H36	1.089685
C13	H40	1.093059
C13	H39	1.092774
C13	H38	1.088463
C14	C15	1.482716
C14	H41	1.091773
C14	H42	1.091547
C15	C17	1.351844
C15	C16	1.433705
C16	H43	1.078818
C16	C18	1.352819
C17	H44	1.078940
C18	C19	1.486337
C19	H45	1.090416
C19	C20	1.510650
C19	H46	1.092970
C20	C22	1.392116
C20	C21	1.392140
C21	H47	1.083435
C21	C23	1.388611
C22	H48	1.083760
C22	C24	1.388361
C23	H49	1.082379
C23	C25	1.388465
C24	H50	1.082403
C24	C25	1.388625
C25	H51	1.082301

Solvation input


CPCM Dielectric	-0.03048833Eh
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	-1079.74041121	Eh
Nuclear Repulsion	2022.42457809	Eh
Electronic Energy	-3102.16498930	Eh
One Electron Energy	-5483.84941774	Eh
Two Electron Energy	2381.68442844	Eh
Potential Energy	-2154.59373037	Eh
Kinetic Energy	1074.85331916	Eh
Virial Ratio	2.00454675
Dispersion correction	-0.021894908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.88091	24.28019	0.39929
y	-12.47897	12.06312	-0.41586
z	10.66637	-9.58149	1.08488
μ [Debye]			3.12272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74041121	Eh
Final Single Point Energy	-1079.76230612
CPCM Dielectric	-0.03048833	Eh
Nuclear Repulsion	2022.42457809	Eh
Dispersion correction	-0.021894908	Eh

Report data

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