Bioresmethrin_CONF25_water

Title:	Bioresmethrin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454689
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_CONF25_water
O	-1.761916	2.109202	0.839241
O	-2.332063	1.628407	-1.274049
O	2.600924	2.658843	0.692413
C	-4.150546	-0.559653	0.143651
C	-2.897536	-1.156445	-0.386056
C	-2.815516	0.084852	0.491066
C	-5.097889	0.120813	-0.812601
C	-4.850982	-1.227403	1.301682
C	-2.293483	-2.417673	0.111025
C	-2.307407	1.331722	-0.098693
C	-0.972888	-2.620105	0.124306
C	-0.361867	-3.882460	0.645796
C	-0.005646	-1.571830	-0.343044
C	-0.996652	3.258183	0.435957
C	0.432034	2.879576	0.272004
C	1.024317	2.058406	-0.743350
C	1.440126	3.208288	1.112449
C	2.338673	1.950262	-0.437009
C	3.459723	1.192172	-1.054842
C	3.498704	-0.261143	-0.636209
C	3.458768	-0.627618	0.708251
C	3.574249	-1.264382	-1.597406
C	3.485449	-1.964029	1.079059
C	3.608290	-2.603722	-1.228764
C	3.559249	-2.958660	0.111383
H	-2.715654	-0.943610	-1.437355
H	-2.489946	-0.084541	1.510922
H	-4.598305	0.535210	-1.685393
H	-5.836486	-0.598609	-1.170849
H	-5.640290	0.928005	-0.316984
H	-5.516791	-2.014858	0.943004
H	-4.154182	-1.677136	2.008973
H	-5.459012	-0.505603	1.849730
H	-2.958109	-3.195640	0.475136
H	-1.109910	-4.581329	1.019805
H	0.337065	-3.665708	1.458374
H	0.219588	-4.387061	-0.129994
H	0.916303	-2.022979	-0.710366
H	0.272555	-0.905593	0.478727
H	-0.410493	-0.948047	-1.139628
H	-1.108387	3.980353	1.243160
H	-1.410854	3.700608	-0.469574
H	0.534002	1.604699	-1.590059
H	1.478871	3.810502	2.006902
H	4.407228	1.676582	-0.803999
H	3.363788	1.248860	-2.139973
H	3.403332	0.133112	1.477747
H	3.602196	-0.996682	-2.647048
H	3.448196	-2.230021	2.127629
H	3.664530	-3.369090	-1.992228
H	3.577880	-4.001082	0.401526

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	1.438202
O1	C10	1.334824
O2	C10	1.212473
O3	C18	1.358844
O3	C17	1.351211
C4	C7	1.508281
C4	C6	1.522626
C4	C5	1.485525
C4	C8	1.509151
C5	C9	1.484138
C5	H26	1.087938
C5	C6	1.522133
C6	H27	1.083880
C6	C10	1.469924
C7	H28	1.087692
C7	H30	1.091510
C7	H29	1.091529
C8	H32	1.089977
C8	H31	1.091804
C8	H33	1.091353
C9	H34	1.086065
C9	C11	1.336086
C11	C13	1.500951
C11	C12	1.496275
C12	H35	1.089894
C12	H36	1.093513
C12	H37	1.092960
C13	H38	1.090161
C13	H39	1.093881
C13	H40	1.089749
C14	H41	1.088848
C14	H42	1.089628
C14	C15	1.487067
C15	C17	1.353015
C15	C16	1.433898
C16	C18	1.353910
C16	H43	1.078506
C17	H44	1.078985
C18	C19	1.487673
C19	H45	1.093317
C19	C20	1.512910
C19	H46	1.090837
C20	C21	1.394084
C20	C22	1.391436
C21	H47	1.083470
C21	C23	1.387157
C22	H48	1.083602
C22	C24	1.389564
C23	C25	1.389653
C23	H49	1.082423
C24	C25	1.387220
C24	H50	1.082510
C25	H51	1.082208

Solvation input


CPCM Dielectric	-0.02747850Eh
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	-1079.73790030	Eh
Nuclear Repulsion	2207.25061947	Eh
Electronic Energy	-3286.98851976	Eh
One Electron Energy	-5853.90922793	Eh
Two Electron Energy	2566.92070817	Eh
Potential Energy	-2154.59331613	Eh
Kinetic Energy	1074.85541584	Eh
Virial Ratio	2.00454246
Dispersion correction	-0.028357098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.28486	13.61577	0.33091
y	-17.21524	16.83644	-0.37880
z	1.06596	-0.28690	0.77906
μ [Debye]			2.35708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7379003	Eh
Final Single Point Energy	-1079.7662574
CPCM Dielectric	-0.0274785	Eh
Nuclear Repulsion	2207.25061947	Eh
Dispersion correction	-0.028357098	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License