Bioresmethrin_CONF121_gas

Title:	Bioresmethrin_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454315
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_CONF121_gas
O	-1.191284	1.713988	0.900449
O	-1.086220	-0.188525	2.072044
O	2.622063	-0.306093	-0.149048
C	-3.480993	-0.900305	0.130644
C	-3.957422	-0.660449	1.532980
C	-3.078002	0.364994	0.867758
C	-2.469065	-1.989967	-0.123054
C	-4.462088	-0.719289	-1.001205
C	-5.368658	-0.325789	1.846111
C	-1.694864	0.564120	1.356791
C	-6.294980	-1.201682	2.237638
C	-7.689064	-0.765227	2.572235
C	-6.032355	-2.669671	2.382875
C	0.162855	2.010384	1.252943
C	1.139399	1.230662	0.447196
C	1.537660	1.463088	-0.908011
C	1.832301	0.137519	0.842373
C	2.439269	0.501268	-1.215075
C	3.236446	0.210444	-2.434959
C	4.722319	0.342607	-2.201468
C	5.527360	-0.781893	-2.077049
C	5.304776	1.600394	-2.081081
C	6.889310	-0.655791	-1.841753
C	6.663907	1.731060	-1.847802
C	7.461429	0.601190	-1.727652
H	-3.440840	-1.250557	2.284732
H	-3.560723	1.269564	0.512369
H	-1.820051	-2.171410	0.730025
H	-2.984354	-2.923931	-0.355271
H	-1.836288	-1.743181	-0.977590
H	-5.159374	0.098768	-0.824691
H	-3.938113	-0.518957	-1.937417
H	-5.055203	-1.625762	-1.137371
H	-5.655498	0.718620	1.761750
H	-7.825452	0.307303	2.439287
H	-7.938417	-1.008018	3.608391
H	-8.424225	-1.278745	1.947534
H	-6.732987	-3.246762	1.774207
H	-6.181615	-2.993067	3.416163
H	-5.025288	-2.953767	2.084331
H	0.323645	1.846382	2.319741
H	0.268359	3.077137	1.057484
H	1.193115	2.247915	-1.562512
H	1.843821	-0.418124	1.765275
H	2.914607	0.902026	-3.216138
H	3.008652	-0.794736	-2.801713
H	5.085879	-1.767378	-2.163762
H	4.685733	2.485990	-2.165991
H	7.503021	-1.542074	-1.747116
H	7.103030	2.716190	-1.759227
H	8.523249	0.701870	-1.545602

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	1.430313
O1	C10	1.335679
O2	C10	1.203540
O3	C18	1.349688
O3	C17	1.342919
C4	C6	1.518789
C4	C8	1.508773
C4	C5	1.500354
C4	C7	1.508550
C5	C9	1.483791
C5	C6	1.505800
C5	H26	1.086377
C6	C10	1.480498
C6	H27	1.085158
C7	H30	1.091578
C7	H28	1.087145
C7	H29	1.091667
C8	H32	1.091410
C8	H31	1.089304
C8	H33	1.091797
C9	H34	1.086363
C9	C11	1.333625
C11	C13	1.498352
C11	C12	1.498639
C12	H36	1.093043
C12	H35	1.089311
C12	H37	1.092892
C13	H40	1.088128
C13	H39	1.092954
C13	H38	1.092884
C14	H41	1.091242
C14	H42	1.089632
C14	C15	1.486887
C15	C16	1.431510
C15	C17	1.353233
C16	H43	1.078442
C16	C18	1.353619
C17	H44	1.077321
C18	C19	1.485997
C19	C20	1.509902
C19	H46	1.093977
C19	H45	1.091836
C20	C21	1.388550
C20	C22	1.391322
C21	H47	1.083331
C21	C23	1.387867
C22	C24	1.385182
C22	H48	1.083838
C23	C25	1.385763
C23	H49	1.082171
C24	C25	1.388194
C24	H50	1.082199
C25	H51	1.082008

Total SCF energy

	Value	Units
Total Energy	-1079.73240909	Eh
Nuclear Repulsion	2038.84663715	Eh
Electronic Energy	-3118.57904624	Eh
One Electron Energy	-5516.14239756	Eh
Two Electron Energy	2397.56335132	Eh
Potential Energy	-2154.65278448	Eh
Kinetic Energy	1074.92037539	Eh
Virial Ratio	2.00447664
Dispersion correction	-0.022516730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.13172	30.74258	-0.38914
y	-10.00345	10.23476	0.23131
z	1.54043	-2.05250	-0.51206
μ [Debye]			1.73726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73240909	Eh
Final Single Point Energy	-1079.75492582
Nuclear Repulsion	2038.84663715	Eh
Dispersion correction	-0.022516730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License