Bioresmethrin_CONF554_gas

Title:	Bioresmethrin_CONF554_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454407
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_CONF554_gas
O	-1.327459	1.983850	1.132607
O	-0.294437	0.033658	1.512266
O	1.783252	3.584451	-1.543398
C	-2.600850	-0.985258	-0.370012
C	-2.865459	-1.379712	1.053513
C	-2.552489	0.062812	0.726778
C	-1.329264	-1.467678	-1.025612
C	-3.754927	-0.879813	-1.338072
C	-4.210624	-1.736385	1.543796
C	-1.269532	0.651469	1.169391
C	-4.543880	-2.812680	2.259619
C	-5.960355	-3.029491	2.702433
C	-3.586917	-3.883177	2.688303
C	-0.134799	2.712096	1.444894
C	0.778833	2.803863	0.275067
C	1.699920	1.819089	-0.207115
C	0.881129	3.846816	-0.581417
C	2.276259	2.346140	-1.311673
C	3.289995	1.824627	-2.270350
C	3.742723	0.444882	-1.878162
C	2.979630	-0.669700	-2.211011
C	4.903732	0.261816	-1.137376
C	3.368445	-1.938803	-1.812393
C	5.298459	-1.006803	-0.738427
C	4.530507	-2.111059	-1.074346
H	-2.038314	-1.900493	1.523122
H	-3.387094	0.755711	0.731425
H	-1.513507	-2.425704	-1.515237
H	-0.995696	-0.763867	-1.791065
H	-0.512252	-1.604541	-0.321862
H	-4.654982	-0.465667	-0.885879
H	-3.487761	-0.239398	-2.180272
H	-4.011278	-1.863712	-1.734914
H	-5.006048	-1.038534	1.298419
H	-6.351051	-3.978242	2.326178
H	-6.624087	-2.235985	2.361365
H	-6.028165	-3.075998	3.792344
H	-3.905594	-4.855581	2.304828
H	-3.567872	-3.971004	3.777390
H	-2.566172	-3.718233	2.351713
H	0.369839	2.265834	2.303101
H	-0.483040	3.703201	1.734422
H	1.894331	0.849542	0.218854
H	0.390206	4.806175	-0.623493
H	4.147562	2.503063	-2.312567
H	2.868568	1.808899	-3.280855
H	2.066783	-0.541273	-2.780688
H	5.504533	1.121545	-0.865875
H	2.762072	-2.795043	-2.077127
H	6.206182	-1.131342	-0.162701
H	4.835599	-3.101335	-0.762996

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	1.334147
O1	C14	1.431888
O2	C10	1.204186
O3	C17	1.344644
O3	C18	1.352836
C4	C6	1.517807
C4	C7	1.509792
C4	C8	1.510017
C4	C5	1.500678
C5	C9	1.475487
C5	C6	1.511814
C5	H26	1.084396
C6	C10	1.479325
C6	H27	1.084756
C7	H30	1.086970
C7	H29	1.092033
C7	H28	1.091555
C8	H31	1.089080
C8	H32	1.091242
C8	H33	1.091447
C9	H34	1.086234
C9	C11	1.334868
C11	C12	1.499831
C11	C13	1.498503
C12	H36	1.089275
C12	H37	1.093008
C12	H35	1.092858
C13	H40	1.087391
C13	H39	1.092789
C13	H38	1.092784
C14	H41	1.091022
C14	H42	1.089673
C14	C15	1.487158
C15	C17	1.353433
C15	C16	1.432020
C16	C18	1.352774
C16	H43	1.076692
C17	H44	1.078492
C18	C19	1.489529
C19	H46	1.094974
C19	H45	1.094294
C19	C20	1.504151
C20	C22	1.389323
C20	C21	1.391184
C21	C23	1.385892
C21	H47	1.083658
C22	H48	1.083424
C22	C24	1.387214
C23	C25	1.387362
C23	H49	1.082090
C24	C25	1.386352
C24	H50	1.082096
C25	H51	1.081973

Total SCF energy

	Value	Units
Total Energy	-1079.73349082	Eh
Nuclear Repulsion	2111.04314296	Eh
Electronic Energy	-3190.77663377	Eh
One Electron Energy	-5660.52732198	Eh
Two Electron Energy	2469.75068821	Eh
Potential Energy	-2154.64401999	Eh
Kinetic Energy	1074.91052917	Eh
Virial Ratio	2.00448685
Dispersion correction	-0.023292834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.84466	21.47999	-0.36467
y	-20.88739	20.88426	-0.00312
z	3.52455	-3.70388	-0.17933
μ [Debye]			1.03296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73349082	Eh
Final Single Point Energy	-1079.75678365
Nuclear Repulsion	2111.04314296	Eh
Dispersion correction	-0.023292834	Eh

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