Bioresmethrin_CONF205_gas

Title:	Bioresmethrin_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454349
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_CONF205_gas
O	-1.767037	1.876805	0.213037
O	-2.090470	0.426697	-1.460820
O	2.565698	1.111543	0.641462
C	-4.778930	-0.172318	0.030762
C	-3.756837	-1.188512	0.411113
C	-3.417484	0.284889	0.524631
C	-5.165584	-0.026150	-1.420616
C	-5.924314	0.092824	0.979883
C	-3.891162	-2.026711	1.629766
C	-2.380728	0.843205	-0.367729
C	-2.912399	-2.316628	2.488496
C	-3.160639	-3.188230	3.682285
C	-1.507995	-1.811771	2.351957
C	-0.648618	2.454650	-0.468036
C	0.602833	1.690577	-0.217871
C	1.018894	0.446907	-0.794679
C	1.588620	2.033623	0.644152
C	2.213747	0.146962	-0.235105
C	3.167448	-0.975230	-0.434268
C	4.454611	-0.526806	-1.083746
C	4.500390	-0.286683	-2.453165
C	5.601030	-0.316330	-0.328780
C	5.669478	0.147499	-3.056312
C	6.773503	0.121422	-0.928421
C	6.811024	0.353906	-2.294243
H	-3.278456	-1.675420	-0.435964
H	-3.407821	0.693199	1.528616
H	-5.493565	0.992070	-1.636998
H	-4.353989	-0.268165	-2.100677
H	-5.999937	-0.693109	-1.643878
H	-5.629063	0.002205	2.025211
H	-6.319903	1.098814	0.831645
H	-6.740625	-0.611043	0.804390
H	-4.873341	-2.455839	1.809373
H	-4.200286	-3.505991	3.749997
H	-2.906900	-2.666395	4.608546
H	-2.536454	-4.084787	3.650155
H	-1.327043	-1.280247	1.420847
H	-0.797396	-2.640093	2.403043
H	-1.255402	-1.138150	3.175227
H	-0.563870	3.461948	-0.061026
H	-0.854584	2.537217	-1.536195
H	0.488716	-0.135235	-1.529670
H	1.719670	2.878909	1.300835
H	2.673964	-1.725216	-1.055118
H	3.382950	-1.459557	0.522514
H	3.609596	-0.436924	-3.051897
H	5.578054	-0.494510	0.739545
H	5.690113	0.325673	-4.123545
H	7.658513	0.280969	-0.326400
H	7.724756	0.693158	-2.764134

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	C10	1.335004
O1	C14	1.431302
O2	C10	1.205229
O3	C17	1.343473
O3	C18	1.350058
C4	C7	1.509094
C4	C6	1.518710
C4	C8	1.510972
C4	C5	1.490635
C5	H26	1.087873
C5	C9	1.485172
C5	C6	1.516231
C6	H27	1.083880
C6	C10	1.477459
C7	H29	1.086159
C7	H28	1.091405
C7	H30	1.091249
C8	H33	1.092058
C8	H31	1.089998
C8	H32	1.091092
C9	H34	1.086777
C9	C11	1.333959
C11	C13	1.498624
C11	C12	1.498815
C12	H35	1.089230
C12	H36	1.093003
C12	H37	1.092911
C13	H40	1.093317
C13	H38	1.087303
C13	H39	1.092556
C14	H42	1.090964
C14	H41	1.089720
C14	C15	1.487454
C15	C17	1.353713
C15	C16	1.432665
C16	H43	1.077121
C16	C18	1.353057
C17	H44	1.078385
C18	C19	1.486111
C19	H46	1.093822
C19	C20	1.509866
C19	H45	1.091540
C20	C21	1.391065
C20	C22	1.388723
C21	C23	1.385304
C21	H47	1.083774
C22	H48	1.083326
C22	C24	1.387764
C23	H49	1.082201
C23	C25	1.387977
C24	H50	1.082186
C24	C25	1.385975
C25	H51	1.082033

Total SCF energy

	Value	Units
Total Energy	-1079.73208900	Eh
Nuclear Repulsion	2087.27208324	Eh
Electronic Energy	-3167.00417224	Eh
One Electron Energy	-5612.93304628	Eh
Two Electron Energy	2445.92887404	Eh
Potential Energy	-2154.64838072	Eh
Kinetic Energy	1074.91629172	Eh
Virial Ratio	2.00448016
Dispersion correction	-0.023337690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.78824	21.72818	-0.06006
y	-10.88572	10.93389	0.04817
z	9.04010	-8.46837	0.57173
μ [Debye]			1.46633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.732089	Eh
Final Single Point Energy	-1079.75542669
Nuclear Repulsion	2087.27208324	Eh
Dispersion correction	-0.023337690	Eh

Report data

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