Bioresmethrin_CONF76_gas

Title:	Bioresmethrin_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454429
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_CONF76_gas
O	-1.586070	2.025712	0.416489
O	-0.778447	0.786460	2.099156
O	2.179223	3.147783	-1.386265
C	-1.288000	-1.485699	-0.002583
C	-2.310143	-1.553229	1.083847
C	-2.072855	-0.237216	0.372287
C	0.171903	-1.613430	0.365720
C	-1.595907	-2.059800	-1.365271
C	-3.608512	-2.252308	0.937708
C	-1.412428	0.877097	1.078616
C	-4.617160	-2.185628	1.808732
C	-5.887074	-2.951092	1.589478
C	-4.581925	-1.355012	3.055849
C	-0.758580	3.132935	0.789264
C	0.572823	3.001033	0.137410
C	1.641391	2.121818	0.499341
C	0.966851	3.594335	-1.014155
C	2.583256	2.245274	-0.464264
C	3.855502	1.513622	-0.719033
C	3.599996	0.104551	-1.203567
C	2.925446	-0.117891	-2.401574
C	4.000566	-0.991821	-0.451019
C	2.658998	-1.406565	-2.833668
C	3.736506	-2.285214	-0.882081
C	3.063393	-2.496437	-2.073767
H	-1.882261	-1.578182	2.081631
H	-2.820656	0.064932	-0.351796
H	0.379610	-1.292132	1.383161
H	0.479375	-2.657121	0.278754
H	0.803580	-1.031723	-0.308938
H	-1.417598	-3.137038	-1.379495
H	-2.625465	-1.887205	-1.678452
H	-0.944375	-1.608828	-2.115625
H	-3.737954	-2.875206	0.057838
H	-5.869929	-3.516099	0.658103
H	-6.749882	-2.280842	1.560187
H	-6.069239	-3.655630	2.405087
H	-3.663509	-0.782107	3.166077
H	-4.698253	-1.980746	3.944415
H	-5.414581	-0.647126	3.066206
H	-0.674452	3.207538	1.873926
H	-1.281464	4.016914	0.425698
H	1.679652	1.463801	1.351273
H	0.500676	4.326427	-1.653916
H	4.446675	1.482830	0.198318
H	4.452176	2.063064	-1.451343
H	2.600381	0.725647	-2.998861
H	4.522217	-0.836088	0.485858
H	2.134316	-1.561942	-3.767496
H	4.054416	-3.127109	-0.281099
H	2.854181	-3.503121	-2.410671

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	1.337116
O1	C14	1.431658
O2	C10	1.204844
O3	C17	1.344515
O3	C18	1.351980
C4	C6	1.521590
C4	C5	1.493207
C4	C8	1.510403
C4	C7	1.511052
C5	H26	1.085946
C5	C6	1.514765
C5	C9	1.481833
C6	C10	1.475384
C6	H27	1.083880
C7	H30	1.092045
C7	H29	1.091510
C7	H28	1.086996
C8	H33	1.091284
C8	H31	1.091988
C8	H32	1.089890
C9	C11	1.334354
C9	H34	1.085785
C11	C12	1.498896
C11	C13	1.498821
C12	H36	1.092946
C12	H37	1.093058
C12	H35	1.089489
C13	H38	1.088053
C13	H40	1.092944
C13	H39	1.092989
C14	H41	1.090475
C14	H42	1.089498
C14	C15	1.488269
C15	C16	1.430332
C15	C17	1.354019
C16	H43	1.077144
C16	C18	1.353102
C17	H44	1.078226
C18	C19	1.489574
C19	H45	1.091772
C19	H46	1.092787
C19	C20	1.511799
C20	C21	1.392738
C20	C22	1.388818
C21	H47	1.083501
C21	C23	1.385056
C22	C24	1.388671
C22	H48	1.083564
C23	C25	1.388815
C23	H49	1.082344
C24	C25	1.384851
C24	H50	1.082143
C25	H51	1.081983

Total SCF energy

	Value	Units
Total Energy	-1079.72995183	Eh
Nuclear Repulsion	2182.69070030	Eh
Electronic Energy	-3262.42065214	Eh
One Electron Energy	-5803.85781228	Eh
Two Electron Energy	2541.43716015	Eh
Potential Energy	-2154.63789399	Eh
Kinetic Energy	1074.90794215	Eh
Virial Ratio	2.00448597
Dispersion correction	-0.026663656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.60710	17.50228	-0.10483
y	-19.07908	18.98565	-0.09343
z	4.10795	-4.57721	-0.46926
μ [Debye]			1.24502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72995183	Eh
Final Single Point Energy	-1079.75661549
Nuclear Repulsion	2182.6907003	Eh
Dispersion correction	-0.026663656	Eh

Report data

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