Bioresmethrin_CONF258_water

Title:	Bioresmethrin_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454692
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_CONF258_water
O	-1.658517	2.199796	0.302761
O	-0.803975	0.796678	1.819569
O	2.834484	2.416782	0.094210
C	-2.186096	-1.271032	-0.165263
C	-2.913834	-1.191967	1.144623
C	-2.592957	0.082538	0.395009
C	-0.738127	-1.694104	-0.166915
C	-2.931393	-1.724504	-1.397010
C	-4.324305	-1.605268	1.293189
C	-1.593696	1.025312	0.931161
C	-4.771027	-2.474457	2.204180
C	-6.224656	-2.823907	2.295991
C	-3.865979	-3.146900	3.202174
C	-0.696789	3.206986	0.651897
C	0.659610	2.858037	0.155972
C	1.027362	2.510035	-1.184566
C	1.796103	2.778619	0.882916
C	2.354599	2.247222	-1.165549
C	3.301188	1.744437	-2.191191
C	3.748453	0.328978	-1.900960
C	5.095830	-0.012932	-1.907967
C	2.808193	-0.660741	-1.622756
C	5.496919	-1.317867	-1.644797
C	3.203965	-1.961664	-1.353824
C	4.553237	-2.295352	-1.364195
H	-2.284395	-1.370480	2.010612
H	-3.417086	0.554989	-0.128588
H	-0.201544	-1.227958	-0.995795
H	-0.213754	-1.451005	0.754970
H	-0.673324	-2.775557	-0.302390
H	-2.420740	-1.382802	-2.299157
H	-2.973984	-2.814978	-1.435208
H	-3.953555	-1.350668	-1.435932
H	-5.039485	-1.159124	0.608436
H	-6.825356	-2.285520	1.563049
H	-6.620460	-2.597196	3.289630
H	-6.380457	-3.894752	2.141703
H	-4.382198	-3.955600	3.719241
H	-3.521065	-2.448174	3.968228
H	-2.977174	-3.573148	2.735241
H	-0.689485	3.380910	1.729281
H	-1.071312	4.109543	0.170644
H	0.381194	2.448440	-2.046318
H	2.010391	2.948538	1.926594
H	4.173770	2.398179	-2.266703
H	2.796613	1.786809	-3.158884
H	5.839691	0.746335	-2.118595
H	1.753976	-0.409880	-1.611559
H	6.550089	-1.567632	-1.654199
H	2.457132	-2.714414	-1.133681
H	4.865586	-3.309551	-1.151937

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	1.435705
O1	C10	1.333605
O2	C10	1.210455
O3	C18	1.358688
O3	C17	1.353225
C4	C6	1.520392
C4	C5	1.500552
C4	C7	1.508511
C4	C8	1.509406
C5	C9	1.477267
C5	C6	1.513026
C5	H26	1.085356
C6	C10	1.474722
C6	H27	1.084690
C7	H28	1.091905
C7	H29	1.088088
C7	H30	1.091830
C8	H32	1.091974
C8	H33	1.089075
C8	H31	1.091511
C9	H34	1.086008
C9	C11	1.336022
C11	C12	1.497859
C11	C13	1.505750
C12	H36	1.093333
C12	H37	1.093063
C12	H35	1.089911
C13	H39	1.092713
C13	H40	1.090728
C13	H38	1.089879
C14	H41	1.091357
C14	C15	1.485774
C14	H42	1.089257
C15	C17	1.351433
C15	C16	1.432965
C16	C18	1.353141
C16	H43	1.078862
C17	H44	1.078914
C18	C19	1.483498
C19	C20	1.512549
C19	H45	1.092923
C19	H46	1.092163
C20	C21	1.390099
C20	C22	1.393209
C21	C23	1.390319
C21	H47	1.083596
C22	C24	1.386132
C22	H48	1.083711
C23	H49	1.082422
C23	C25	1.387354
C24	H50	1.082984
C24	C25	1.389960
C25	H51	1.082227

Solvation input


CPCM Dielectric	-0.03265817Eh
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	-1079.73965432	Eh
Nuclear Repulsion	2123.11087162	Eh
Electronic Energy	-3202.85052595	Eh
One Electron Energy	-5685.77622503	Eh
Two Electron Energy	2482.92569908	Eh
Potential Energy	-2154.59539870	Eh
Kinetic Energy	1074.85574438	Eh
Virial Ratio	2.00454378
Dispersion correction	-0.024186665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21629	20.49220	-0.72409
y	-20.45632	20.50203	0.04571
z	2.48529	-3.52167	-1.03638
μ [Debye]			3.21562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73965432	Eh
Final Single Point Energy	-1079.76384099
CPCM Dielectric	-0.03265817	Eh
Nuclear Repulsion	2123.11087162	Eh
Dispersion correction	-0.024186665	Eh

Report data

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