Bioresmethrin_CONF390_gas

Title:	Bioresmethrin_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454392
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_CONF390_gas
O	-1.398367	2.211912	1.026685
O	-2.113917	1.530719	-0.980060
O	2.142445	2.088029	-1.588919
C	-4.064384	-0.243440	0.685615
C	-2.872118	-1.060177	0.292431
C	-2.664147	0.269115	0.976070
C	-4.913400	0.386066	-0.391542
C	-4.861976	-0.677089	1.891610
C	-2.491212	-2.311492	0.996779
C	-2.051614	1.378195	0.212930
C	-2.999463	-3.515766	0.734178
C	-2.536593	-4.737623	1.467687
C	-4.049532	-3.751442	-0.308268
C	-0.680196	3.285727	0.409727
C	0.615898	2.832403	-0.163637
C	1.859645	2.663425	0.524561
C	0.859371	2.458498	-1.441973
C	2.748839	2.209884	-0.389481
C	4.178508	1.812640	-0.305286
C	4.377116	0.324910	-0.474492
C	4.121321	-0.540501	0.583989
C	4.792107	-0.206832	-1.688511
C	4.284345	-1.908035	0.435158
C	4.954679	-1.576263	-1.842729
C	4.702064	-2.430390	-0.780946
H	-2.646778	-1.037719	-0.770773
H	-2.371810	0.231297	2.020024
H	-4.352581	0.617239	-1.292762
H	-5.721894	-0.295721	-0.663007
H	-5.372977	1.310277	-0.036154
H	-4.236204	-1.091306	2.680985
H	-5.417811	0.164880	2.307978
H	-5.583403	-1.447648	1.612394
H	-1.726918	-2.229823	1.764325
H	-1.783608	-4.502897	2.218944
H	-2.106232	-5.469650	0.779623
H	-3.370664	-5.234728	1.969251
H	-4.392486	-2.831818	-0.778579
H	-4.919922	-4.251452	0.123941
H	-3.674102	-4.410730	-1.095087
H	-0.512946	4.001961	1.213561
H	-1.296431	3.768906	-0.349668
H	2.057738	2.858983	1.566522
H	0.228978	2.399680	-2.313537
H	4.558399	2.132305	0.666927
H	4.762324	2.351928	-1.056538
H	3.788128	-0.138896	1.533835
H	4.990145	0.455232	-2.522684
H	4.085970	-2.568126	1.269416
H	5.279711	-1.975523	-2.794563
H	4.830603	-3.498267	-0.898651

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	1.431602
O1	C10	1.335669
O2	C10	1.204313
O3	C17	1.343547
O3	C18	1.349524
C4	C5	1.497715
C4	C6	1.519125
C4	C8	1.509513
C4	C7	1.509097
C5	C6	1.509182
C5	H26	1.087053
C5	C9	1.485592
C6	C10	1.479067
C6	H27	1.084772
C7	H28	1.086350
C7	H30	1.091640
C7	H29	1.091874
C8	H32	1.091433
C8	H31	1.089164
C8	H33	1.091870
C9	H34	1.086251
C9	C11	1.333250
C11	C13	1.498293
C11	C12	1.498405
C12	H37	1.092865
C12	H35	1.089252
C12	H36	1.092935
C13	H40	1.093020
C13	H38	1.088356
C13	H39	1.092883
C14	H41	1.089547
C14	C15	1.487988
C14	H42	1.090820
C15	C17	1.353967
C15	C16	1.431460
C16	H43	1.078502
C16	C18	1.353454
C17	H44	1.077255
C18	C19	1.486218
C19	C20	1.510436
C19	H46	1.093642
C19	H45	1.091651
C20	C21	1.390953
C20	C22	1.388816
C21	C23	1.385235
C21	H47	1.083749
C22	C24	1.387643
C22	H48	1.083232
C23	H49	1.082155
C23	C25	1.387895
C24	H50	1.082147
C24	C25	1.385904
C25	H51	1.082006

Total SCF energy

	Value	Units
Total Energy	-1079.73207110	Eh
Nuclear Repulsion	2087.30083217	Eh
Electronic Energy	-3167.03290327	Eh
One Electron Energy	-5613.15718930	Eh
Two Electron Energy	2446.12428603	Eh
Potential Energy	-2154.64943697	Eh
Kinetic Energy	1074.91736587	Eh
Virial Ratio	2.00447914
Dispersion correction	-0.022669934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.86023	22.85950	-0.00072
y	-19.92621	19.67912	-0.24708
z	6.71652	-6.09435	0.62217
μ [Debye]			1.70158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7320711	Eh
Final Single Point Energy	-1079.75474103
Nuclear Repulsion	2087.30083217	Eh
Dispersion correction	-0.022669934	Eh

Report data

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