Bioresmethrin_CONF60_gas

Title:	Bioresmethrin_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454413
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_CONF60_gas
O	-1.781297	2.396485	0.762124
O	-2.083382	1.585644	-1.300366
O	2.153585	2.262385	-1.181895
C	-3.947734	-0.494624	0.095141
C	-2.569600	-1.072230	-0.012832
C	-2.766583	0.304668	0.603012
C	-4.662619	-0.103359	-1.175931
C	-4.891755	-1.020685	1.151481
C	-2.084656	-2.181258	0.827319
C	-2.196017	1.468926	-0.108122
C	-1.347566	-3.222422	0.431464
C	-0.925520	-4.277335	1.411625
C	-0.881794	-3.457408	-0.973456
C	-0.996020	3.469069	0.232573
C	0.378349	2.996630	-0.076009
C	1.361838	2.548292	0.861435
C	0.923309	2.789870	-1.296399
C	2.414186	2.108278	0.133534
C	3.681590	1.431377	0.505528
C	3.671908	-0.037852	0.145589
C	4.636328	-0.574785	-0.696363
C	2.688031	-0.878772	0.657644
C	4.626542	-1.925478	-1.017577
C	2.677743	-2.227148	0.343386
C	3.647786	-2.756439	-0.497287
H	-2.158782	-1.029087	-1.015171
H	-2.677279	0.358143	1.682393
H	-3.985982	0.222078	-1.960805
H	-5.229215	-0.957333	-1.551326
H	-5.371822	0.705153	-0.989091
H	-5.362498	-1.945864	0.814803
H	-4.400793	-1.229190	2.101142
H	-5.683425	-0.295626	1.347116
H	-2.353188	-2.134853	1.878696
H	0.161642	-4.392134	1.427701
H	-1.333177	-5.253640	1.138336
H	-1.250523	-4.051706	2.426440
H	-1.208116	-4.439145	-1.325160
H	0.209826	-3.453216	-1.026405
H	-1.242426	-2.718718	-1.684741
H	-0.988714	4.220285	1.022038
H	-1.471169	3.905865	-0.647288
H	1.281718	2.542252	1.936911
H	0.548802	2.948429	-2.294275
H	3.821387	1.549336	1.582672
H	4.534064	1.922886	0.029120
H	5.403450	0.068837	-1.110196
H	1.913240	-0.473322	1.297638
H	5.384295	-2.326097	-1.678141
H	1.906633	-2.864896	0.756285
H	3.638687	-3.809664	-0.745616

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	1.430916
O1	C10	1.337792
O2	C10	1.203227
O3	C18	1.349820
O3	C17	1.343477
C4	C6	1.513908
C4	C7	1.509892
C4	C5	1.498179
C4	C8	1.511215
C5	C9	1.473420
C5	H26	1.084120
C5	C6	1.521156
C6	H27	1.084388
C6	C10	1.478768
C7	H29	1.091432
C7	H28	1.086174
C7	H30	1.091590
C8	H32	1.089208
C8	H31	1.091287
C8	H33	1.091203
C9	H34	1.086120
C9	C11	1.335674
C11	C12	1.500560
C11	C13	1.498653
C12	H35	1.093325
C12	H37	1.089213
C12	H36	1.092723
C13	H39	1.092911
C13	H40	1.087035
C13	H38	1.092698
C14	H41	1.089786
C14	H42	1.091198
C14	C15	1.485702
C15	C17	1.352436
C15	C16	1.430755
C16	C18	1.353103
C16	H43	1.078473
C17	H44	1.077568
C18	C19	1.484213
C19	C20	1.512707
C19	H45	1.092564
C19	H46	1.093278
C20	C22	1.391891
C20	C21	1.388267
C21	C23	1.388397
C21	H47	1.083505
C22	H48	1.083643
C22	C24	1.384551
C23	C25	1.385338
C23	H49	1.082141
C24	C25	1.388475
C24	H50	1.082506
C25	H51	1.082143

Total SCF energy

	Value	Units
Total Energy	-1079.73160355	Eh
Nuclear Repulsion	2170.80318396	Eh
Electronic Energy	-3250.53478751	Eh
One Electron Energy	-5779.96982732	Eh
Two Electron Energy	2529.43503981	Eh
Potential Energy	-2154.65506345	Eh
Kinetic Energy	1074.92345990	Eh
Virial Ratio	2.00447301
Dispersion correction	-0.024565150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.80137	14.86427	0.06290
y	-20.79741	20.57939	-0.21801
z	3.57476	-2.96431	0.61045
μ [Debye]			1.65536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73160355	Eh
Final Single Point Energy	-1079.7561687
Nuclear Repulsion	2170.80318396	Eh
Dispersion correction	-0.024565150	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License