Bioresmethrin_CONF162_gas

Title:	Bioresmethrin_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454331
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_CONF162_gas
O	-1.291796	1.575223	1.328265
O	-2.491398	2.074668	-0.493635
O	1.581251	2.043093	-1.974631
C	-4.481564	-0.053112	0.679596
C	-3.636284	-0.667882	-0.383310
C	-2.971271	0.088508	0.749483
C	-5.347749	1.133949	0.335573
C	-5.090551	-0.951432	1.730110
C	-3.453405	-2.136943	-0.504277
C	-2.263045	1.347215	0.438912
C	-2.300139	-2.751888	-0.771680
C	-2.221603	-4.244853	-0.880699
C	-1.003207	-2.029823	-0.981351
C	-0.395205	2.652323	1.042142
C	0.583624	2.265840	-0.008150
C	1.711911	1.395884	0.136596
C	0.558650	2.615114	-1.314610
C	2.278329	1.297909	-1.088588
C	3.459173	0.554693	-1.609429
C	4.150616	-0.208233	-0.513490
C	5.221891	0.351579	0.172549
C	3.705913	-1.472916	-0.142456
C	5.840567	-0.336939	1.205531
C	4.320920	-2.164663	0.890022
C	5.390835	-1.597683	1.567161
H	-3.635981	-0.121283	-1.323724
H	-2.489104	-0.518846	1.506811
H	-5.497764	1.771708	1.208839
H	-4.927305	1.746087	-0.457931
H	-6.330494	0.788922	0.008580
H	-5.296620	-0.389285	2.642482
H	-6.037054	-1.367851	1.378547
H	-4.440069	-1.785448	1.993871
H	-4.344996	-2.746808	-0.385315
H	-3.183632	-4.721207	-0.695543
H	-1.501630	-4.652465	-0.166380
H	-1.880680	-4.549257	-1.873326
H	-0.539642	-2.345896	-1.919135
H	-0.291153	-2.270248	-0.186862
H	-1.108816	-0.948281	-1.015350
H	0.108120	2.851558	1.987774
H	-0.945739	3.549502	0.755803
H	2.052112	0.910649	1.037087
H	-0.116365	3.227488	-1.889525
H	4.159164	1.252535	-2.079214
H	3.142500	-0.131717	-2.401482
H	5.575837	1.337721	-0.103433
H	2.868065	-1.918435	-0.666378
H	6.675877	0.111686	1.727031
H	3.965977	-3.149359	1.164797
H	5.873207	-2.137838	2.371027

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	1.336511
O1	C14	1.430345
O2	C10	1.204565
O3	C18	1.351403
O3	C17	1.344823
C4	C5	1.490708
C4	C6	1.518527
C4	C7	1.509219
C4	C8	1.510438
C5	H26	1.087727
C5	C6	1.515780
C5	C9	1.485334
C6	H27	1.083932
C6	C10	1.477289
C7	H29	1.086800
C7	H30	1.091676
C7	H28	1.091712
C8	H33	1.090082
C8	H32	1.092186
C8	H31	1.091282
C9	H34	1.086748
C9	C11	1.334048
C11	C12	1.498999
C11	C13	1.499124
C12	H37	1.092794
C12	H35	1.089356
C12	H36	1.093051
C13	H40	1.087218
C13	H39	1.093635
C13	H38	1.092810
C14	H42	1.090875
C14	C15	1.486805
C14	H41	1.089610
C15	C16	1.432064
C15	C17	1.352573
C16	H43	1.077995
C16	C18	1.353331
C17	H44	1.077578
C18	C19	1.489308
C19	H45	1.094381
C19	H46	1.094892
C19	C20	1.503739
C20	C21	1.389845
C20	C22	1.390989
C21	H47	1.083476
C21	C23	1.387036
C22	C24	1.386636
C22	H48	1.083961
C23	H49	1.082113
C23	C25	1.386546
C24	C25	1.387336
C24	H50	1.082179
C25	H51	1.081966

Total SCF energy

	Value	Units
Total Energy	-1079.73245795	Eh
Nuclear Repulsion	2133.28253669	Eh
Electronic Energy	-3213.01499464	Eh
One Electron Energy	-5704.87802535	Eh
Two Electron Energy	2491.86303071	Eh
Potential Energy	-2154.64531754	Eh
Kinetic Energy	1074.91285959	Eh
Virial Ratio	2.00448371
Dispersion correction	-0.024363917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.71214	17.12655	0.41441
y	-16.25612	15.70369	-0.55242
z	2.91645	-2.43794	0.47852
μ [Debye]			2.13554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73245795	Eh
Final Single Point Energy	-1079.75682187
Nuclear Repulsion	2133.28253669	Eh
Dispersion correction	-0.024363917	Eh

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