Bioresmethrin_CONF116_gas

Title:	Bioresmethrin_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454311
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_CONF116_gas
O	-1.385055	2.090238	1.542597
O	-2.423110	2.206190	-0.435932
O	1.704170	2.589123	-1.545161
C	-3.852406	-0.428410	0.472772
C	-2.632077	-0.763608	-0.326127
C	-2.529940	0.194843	0.857810
C	-4.933460	0.394250	-0.185513
C	-4.404964	-1.435331	1.455250
C	-1.952188	-2.069719	-0.288738
C	-2.146091	1.590788	0.559843
C	-1.141488	-2.570589	-1.226317
C	-0.542966	-3.938048	-1.074880
C	-0.756439	-1.865176	-2.492436
C	-0.604008	3.244239	1.220905
C	0.484342	2.851546	0.286768
C	1.443289	1.812817	0.509281
C	0.692337	3.273793	-0.979868
C	2.148344	1.690307	-0.638336
C	3.238809	0.769926	-1.065055
C	3.393432	-0.396930	-0.124825
C	4.583894	-0.612539	0.556667
C	2.338313	-1.284659	0.078296
C	4.726123	-1.691662	1.419216
C	2.474415	-2.358420	0.942212
C	3.670834	-2.567005	1.615467
H	-2.592106	-0.246920	-1.278079
H	-2.072902	-0.207828	1.754471
H	-4.547182	1.075245	-0.939039
H	-5.653915	-0.269236	-0.667509
H	-5.474892	0.986597	0.554563
H	-5.017012	-2.179145	0.942170
H	-3.629577	-1.966670	2.005955
H	-5.037036	-0.935426	2.190894
H	-2.135257	-2.683932	0.587718
H	-0.845815	-4.590675	-1.898087
H	-0.843430	-4.417997	-0.143582
H	0.549429	-3.897082	-1.099324
H	-1.120512	-0.842485	-2.556155
H	-1.127348	-2.407950	-3.365905
H	0.331614	-1.830183	-2.593099
H	-0.209144	3.583988	2.178195
H	-1.221271	4.041836	0.803674
H	1.567629	1.220233	1.400862
H	0.193824	4.005176	-1.594642
H	4.186911	1.311540	-1.141439
H	3.022518	0.405271	-2.074897
H	5.411748	0.072122	0.415512
H	1.392019	-1.123523	-0.425272
H	5.662042	-1.842558	1.941074
H	1.639666	-3.030791	1.093109
H	3.777509	-3.406136	2.290234

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	1.430118
O1	C10	1.339564
O2	C10	1.202924
O3	C18	1.351848
O3	C17	1.346156
C4	C5	1.496596
C4	C7	1.509565
C4	C6	1.511825
C4	C8	1.511447
C5	H26	1.083871
C5	C6	1.526685
C5	C9	1.472947
C6	H27	1.083987
C6	C10	1.478102
C7	H30	1.091667
C7	H28	1.086631
C7	H29	1.091599
C8	H32	1.089414
C8	H33	1.091143
C8	H31	1.091381
C9	C11	1.336847
C9	H34	1.085793
C11	C13	1.499642
C11	C12	1.500369
C12	H37	1.093436
C12	H36	1.089929
C12	H35	1.093302
C13	H38	1.087431
C13	H39	1.093218
C13	H40	1.093260
C14	H41	1.089840
C14	C15	1.487053
C14	H42	1.091447
C15	C16	1.431101
C15	C17	1.351267
C16	C18	1.352456
C16	H43	1.077744
C17	H44	1.077675
C18	C19	1.489397
C19	C20	1.506484
C19	H46	1.095233
C19	H45	1.094567
C20	C21	1.388567
C20	C22	1.393771
C21	C23	1.388786
C21	H47	1.083526
C22	C24	1.384860
C22	H48	1.083982
C23	H49	1.082151
C23	C25	1.385054
C24	C25	1.388596
C24	H50	1.082432
C25	H51	1.082049

Total SCF energy

	Value	Units
Total Energy	-1079.72997263	Eh
Nuclear Repulsion	2204.04988665	Eh
Electronic Energy	-3283.77985928	Eh
One Electron Energy	-5846.32279227	Eh
Two Electron Energy	2562.54293299	Eh
Potential Energy	-2154.63496713	Eh
Kinetic Energy	1074.90499450	Eh
Virial Ratio	2.00448875
Dispersion correction	-0.026226196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.74370	13.03154	0.28783
y	-19.10570	18.54697	-0.55873
z	-2.26430	2.61726	0.35296
μ [Debye]			1.83223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72997263	Eh
Final Single Point Energy	-1079.75619882
Nuclear Repulsion	2204.04988665	Eh
Dispersion correction	-0.026226196	Eh

Report data

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