Bioresmethrin_CONF235_water

Title:	Bioresmethrin_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454685
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_CONF235_water
O	-1.189180	1.382972	1.298517
O	-2.288109	1.915246	-0.573239
O	1.868347	2.926614	-1.395487
C	-1.377114	-1.458861	-0.076622
C	-2.087765	-1.361993	1.231868
C	-2.362710	-0.322658	0.163778
C	0.107339	-1.184051	-0.120836
C	-1.815493	-2.488246	-1.089785
C	-3.164189	-2.303034	1.634574
C	-1.950056	1.089867	0.248534
C	-4.078006	-2.044563	2.573849
C	-5.114634	-3.054861	2.958367
C	-4.143359	-0.746441	3.318482
C	-0.556106	2.677460	1.333601
C	0.613105	2.686702	0.417892
C	1.854083	2.000667	0.615694
C	0.683072	3.229417	-0.819729
C	2.574930	2.169495	-0.516184
C	3.864954	1.590125	-0.978350
C	3.657519	0.167260	-1.442631
C	3.981296	-0.899431	-0.609922
C	3.075820	-0.098680	-2.680238
C	3.728644	-2.207812	-1.002369
C	2.820346	-1.404963	-3.073749
C	3.144499	-2.464274	-2.235084
H	-1.467419	-1.005737	2.048936
H	-3.296451	-0.432561	-0.376915
H	0.449615	-0.554696	0.698023
H	0.654239	-2.126489	-0.052655
H	0.393626	-0.705738	-1.060194
H	-2.895456	-2.632990	-1.104320
H	-1.510754	-2.186940	-2.093622
H	-1.350695	-3.454154	-0.881911
H	-3.187660	-3.271270	1.142962
H	-5.055848	-3.291827	4.023792
H	-5.010174	-3.984930	2.400013
H	-6.121502	-2.666083	2.785532
H	-5.162101	-0.349325	3.312349
H	-3.483350	0.018335	2.909821
H	-3.876541	-0.890564	4.370075
H	-0.249332	2.802439	2.370171
H	-1.268713	3.466100	1.093045
H	2.155151	1.434930	1.483991
H	0.002534	3.836415	-1.396028
H	4.581542	1.609971	-0.156321
H	4.281528	2.200730	-1.781843
H	4.434361	-0.705218	0.355183
H	2.819051	0.720834	-3.341332
H	3.987915	-3.026236	-0.343123
H	2.367325	-1.596552	-4.038037
H	2.944518	-3.482701	-2.541724

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	1.441427
O1	C10	1.329401
O2	C10	1.212782
O3	C17	1.352059
O3	C18	1.358552
C4	C5	1.492164
C4	C8	1.509407
C4	C6	1.523203
C4	C7	1.510323
C5	C6	1.515463
C5	H26	1.085978
C5	C9	1.485402
C6	C10	1.474006
C6	H27	1.084574
C7	H29	1.091759
C7	H28	1.088012
C7	H30	1.092308
C8	H32	1.091485
C8	H31	1.089717
C8	H33	1.091891
C9	C11	1.335704
C9	H34	1.086146
C11	C12	1.497716
C11	C13	1.497955
C12	H35	1.093041
C12	H37	1.093071
C12	H36	1.089816
C13	H40	1.094446
C13	H38	1.093423
C13	H39	1.089724
C14	H41	1.088213
C14	H42	1.089784
C14	C15	1.485147
C15	C17	1.353196
C15	C16	1.431711
C16	H43	1.079185
C16	C18	1.352505
C17	H44	1.078749
C18	C19	1.487760
C19	C20	1.511003
C19	H46	1.091775
C19	H45	1.090699
C20	C22	1.393115
C20	C21	1.391426
C21	H47	1.083704
C21	C23	1.389139
C22	H48	1.083780
C22	C24	1.387982
C23	C25	1.388015
C23	H49	1.082425
C24	H50	1.082491
C24	C25	1.389451
C25	H51	1.082226

Solvation input


CPCM Dielectric	-0.03049874Eh
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	-1079.73621567	Eh
Nuclear Repulsion	2191.93804595	Eh
Electronic Energy	-3271.67426162	Eh
One Electron Energy	-5823.25945341	Eh
Two Electron Energy	2551.58519180	Eh
Potential Energy	-2154.59572924	Eh
Kinetic Energy	1074.85951357	Eh
Virial Ratio	2.00453706
Dispersion correction	-0.027447867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.02624	14.75820	0.73196
y	-19.06866	18.20004	-0.86862
z	9.39666	-8.21651	1.18015
μ [Debye]			4.16345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73621567	Eh
Final Single Point Energy	-1079.76366354
CPCM Dielectric	-0.03049874	Eh
Nuclear Repulsion	2191.93804595	Eh
Dispersion correction	-0.027447867	Eh

Report data

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