Bioresmethrin_CONF320_gas

Title:	Bioresmethrin_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454378
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_CONF320_gas
O	-0.948034	1.413516	1.347731
O	-2.264077	1.773606	-0.425855
O	1.794549	2.018868	-2.073081
C	-4.189812	-0.129055	1.172542
C	-3.532820	-0.878472	0.051759
C	-2.680439	-0.089140	1.018169
C	-5.030311	1.079164	0.837639
C	-4.713267	-0.903497	2.358412
C	-3.437741	-2.353909	0.033800
C	-1.971424	1.120152	0.542240
C	-3.984930	-3.168609	-0.870339
C	-3.797433	-4.653844	-0.784911
C	-4.819414	-2.706803	-2.026364
C	-0.136327	2.536522	0.989733
C	0.839338	2.202492	-0.081342
C	2.079060	1.499410	0.058457
C	0.726062	2.481290	-1.400262
C	2.614738	1.418745	-1.181745
C	3.872103	0.825555	-1.715929
C	4.665996	0.147737	-0.633635
C	5.726113	0.797593	-0.013178
C	4.331123	-1.135907	-0.214613
C	6.441433	0.178576	1.001837
C	5.041501	-1.757350	0.800347
C	6.100398	-1.100990	1.411643
H	-3.636554	-0.401191	-0.917139
H	-2.131159	-0.661700	1.757965
H	-4.687865	1.598706	-0.053274
H	-6.063405	0.769544	0.669061
H	-5.032914	1.793033	1.663822
H	-4.792366	-0.256999	3.234095
H	-5.707605	-1.299587	2.144663
H	-4.079344	-1.746981	2.628506
H	-2.862161	-2.808092	0.835501
H	-3.308094	-5.040012	-1.682834
H	-4.758638	-5.168585	-0.709548
H	-3.193673	-4.943473	0.074255
H	-5.810965	-3.164798	-1.987846
H	-4.373235	-3.014307	-2.975562
H	-4.959518	-1.628659	-2.057250
H	0.381529	2.804456	1.910260
H	-0.762160	3.380586	0.696497
H	2.510362	1.108948	0.965995
H	-0.042830	2.970804	-1.975009
H	4.477414	1.604074	-2.190354
H	3.630952	0.108392	-2.507168
H	5.995146	1.799158	-0.326992
H	3.502705	-1.651475	-0.686000
H	7.267212	0.697146	1.471096
H	4.770289	-2.757196	1.113124
H	6.658361	-1.586449	2.201408

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	1.334993
O1	C14	1.431144
O2	C10	1.204100
O3	C18	1.351790
O3	C17	1.344687
C4	C6	1.517772
C4	C8	1.509985
C4	C7	1.509434
C4	C5	1.499806
C5	C6	1.511141
C5	H26	1.085044
C5	C9	1.478606
C6	C10	1.480405
C6	H27	1.084819
C7	H28	1.086701
C7	H29	1.091589
C7	H30	1.091876
C8	H32	1.091460
C8	H31	1.091346
C8	H33	1.089162
C9	H34	1.086416
C9	C11	1.334398
C11	C12	1.499459
C11	C13	1.498673
C12	H36	1.092956
C12	H37	1.089301
C12	H35	1.093089
C13	H39	1.092983
C13	H40	1.087648
C13	H38	1.092894
C14	C15	1.486842
C14	H41	1.089648
C14	H42	1.090916
C15	C16	1.432054
C15	C17	1.352815
C16	H43	1.078011
C16	C18	1.353351
C17	H44	1.077568
C18	C19	1.489360
C19	H46	1.094777
C19	C20	1.503683
C19	H45	1.094336
C20	C22	1.391209
C20	C21	1.389650
C21	C23	1.387487
C21	H47	1.083508
C22	C24	1.385991
C22	H48	1.083648
C23	H49	1.082141
C23	C25	1.386194
C24	C25	1.387715
C24	H50	1.082163
C25	H51	1.081999

Total SCF energy

	Value	Units
Total Energy	-1079.73377640	Eh
Nuclear Repulsion	2056.50158114	Eh
Electronic Energy	-3136.23535754	Eh
One Electron Energy	-5551.40026102	Eh
Two Electron Energy	2415.16490349	Eh
Potential Energy	-2154.64120654	Eh
Kinetic Energy	1074.90743014	Eh
Virial Ratio	2.00449001
Dispersion correction	-0.021907119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.35024	25.49950	0.14926
y	-17.09576	16.63377	-0.46199
z	2.99181	-2.53424	0.45757
μ [Debye]			1.69574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7337764	Eh
Final Single Point Energy	-1079.75568351
Nuclear Repulsion	2056.50158114	Eh
Dispersion correction	-0.021907119	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License