Bioresmethrin_CONF236_gas

Title:	Bioresmethrin_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454356
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_CONF236_gas
O	-1.555055	1.778889	0.928616
O	-2.283193	2.051580	-1.169284
O	2.056368	2.509146	-1.404974
C	-1.901046	-1.220910	0.126471
C	-2.841656	-0.773685	1.209541
C	-2.761906	0.015045	-0.069513
C	-0.413129	-1.098546	0.349486
C	-2.275325	-2.422732	-0.705677
C	-4.082367	-1.523496	1.531395
C	-2.186795	1.375854	-0.179000
C	-4.180655	-2.467544	2.468432
C	-5.478606	-3.163044	2.746036
C	-3.024399	-2.906444	3.315322
C	-0.794497	2.988262	0.837010
C	0.509764	2.742797	0.166158
C	1.691942	2.185241	0.749286
C	0.800338	2.910588	-1.145413
C	2.595170	2.062895	-0.251411
C	3.961913	1.485169	-0.312594
C	3.984271	0.148682	-1.019150
C	4.675453	-0.024074	-2.210249
C	3.292482	-0.933784	-0.483073
C	4.681187	-1.254464	-2.854230
C	3.296158	-2.162514	-1.121167
C	3.993495	-2.327235	-2.310747
H	-2.354301	-0.307160	2.059907
H	-3.577713	-0.121440	-0.772042
H	0.117070	-0.934533	-0.590732
H	-0.147440	-0.287039	1.022737
H	-0.032280	-2.026272	0.783228
H	-1.972203	-3.343986	-0.203903
H	-3.347592	-2.490095	-0.884574
H	-1.773962	-2.388834	-1.674427
H	-4.971832	-1.269593	0.961738
H	-5.787950	-3.021871	3.784955
H	-5.387273	-4.241349	2.592755
H	-6.282461	-2.800080	2.106618
H	-2.881183	-3.987331	3.242832
H	-3.208724	-2.689341	4.370698
H	-2.087457	-2.429860	3.033368
H	-0.647287	3.302709	1.869640
H	-1.365874	3.762964	0.324795
H	1.843091	1.909731	1.781323
H	0.220985	3.278679	-1.975860
H	4.325508	1.371520	0.711158
H	4.646837	2.178647	-0.807576
H	5.211564	0.811430	-2.644357
H	2.736333	-0.809182	0.439031
H	5.221562	-1.371221	-3.784594
H	2.752684	-2.993569	-0.690391
H	3.996316	-3.286093	-2.812004

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	1.431581
O1	C10	1.337290
O2	C10	1.202730
O3	C17	1.343927
O3	C18	1.349131
C4	C6	1.518906
C4	C5	1.502597
C4	C8	1.508950
C4	C7	1.509505
C5	H26	1.085487
C5	C9	1.484982
C5	C6	1.504804
C6	C10	1.481398
C6	H27	1.085226
C7	H28	1.091797
C7	H30	1.092636
C7	H29	1.087383
C8	H33	1.091325
C8	H32	1.089173
C8	H31	1.091957
C9	H34	1.086335
C9	C11	1.333764
C11	C12	1.498486
C11	C13	1.498928
C12	H35	1.093150
C12	H37	1.089395
C12	H36	1.092968
C13	H40	1.088343
C13	H38	1.092741
C13	H39	1.093128
C14	H41	1.089437
C14	H42	1.090412
C14	C15	1.487075
C15	C16	1.431241
C15	C17	1.353811
C16	H43	1.078820
C16	C18	1.353582
C17	H44	1.077396
C18	C19	1.485092
C19	H45	1.092330
C19	C20	1.511926
C19	H46	1.093179
C20	C21	1.387910
C20	C22	1.392007
C21	H47	1.083481
C21	C23	1.388742
C22	H48	1.084022
C22	C24	1.384541
C23	H49	1.082227
C23	C25	1.385327
C24	C25	1.388709
C24	H50	1.082398
C25	H51	1.081977

Total SCF energy

	Value	Units
Total Energy	-1079.72913721	Eh
Nuclear Repulsion	2150.25910663	Eh
Electronic Energy	-3229.98824384	Eh
One Electron Energy	-5738.69326786	Eh
Two Electron Energy	2508.70502402	Eh
Potential Energy	-2154.64309510	Eh
Kinetic Energy	1074.91395789	Eh
Virial Ratio	2.00447960
Dispersion correction	-0.025907954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.80721	14.22201	0.41480
y	-22.63863	22.01539	-0.62323
z	11.74706	-10.90107	0.84599
μ [Debye]			2.87141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72913721	Eh
Final Single Point Energy	-1079.75504516
Nuclear Repulsion	2150.25910663	Eh
Dispersion correction	-0.025907954	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License