Bioresmethrin_CONF158_gas

Title:	Bioresmethrin_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454329
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_CONF158_gas
O	-1.318436	1.749545	0.528422
O	-2.610344	1.421771	-1.268438
O	1.417732	0.742146	-2.765118
C	-4.580074	0.236499	0.871455
C	-3.888083	-0.862848	0.139211
C	-3.064302	0.244282	0.762787
C	-5.410937	1.228240	0.094247
C	-5.124318	-0.038389	2.253240
C	-3.817251	-2.247176	0.673352
C	-2.341172	1.184920	-0.117981
C	-2.756333	-3.052706	0.602022
C	-2.798744	-4.446239	1.152970
C	-1.453975	-2.656510	-0.024466
C	-0.463298	2.604515	-0.236980
C	0.497929	1.826875	-1.064735
C	1.755651	1.284395	-0.648167
C	0.353689	1.457427	-2.359202
C	2.269143	0.638565	-1.720975
C	3.526926	-0.126930	-1.944662
C	4.408605	-0.093960	-0.726894
C	5.424951	0.846958	-0.611796
C	4.196079	-0.979873	0.324298
C	6.216620	0.900655	0.525983
C	4.982298	-0.927628	1.465141
C	5.996178	0.013892	1.568874
H	-3.957262	-0.788048	-0.943746
H	-2.538553	-0.007201	1.676784
H	-5.054240	1.374594	-0.921927
H	-6.443125	0.877145	0.038856
H	-5.422632	2.200984	0.589984
H	-4.498616	-0.727994	2.819647
H	-5.200341	0.887548	2.825760
H	-6.125417	-0.471078	2.194172
H	-4.723904	-2.633871	1.131078
H	-3.761828	-4.679823	1.605292
H	-2.026258	-4.592477	1.912197
H	-2.607546	-5.183917	0.369690
H	-1.468934	-1.659543	-0.457946
H	-1.183654	-3.358547	-0.817125
H	-0.644256	-2.691941	0.708964
H	0.066858	3.200320	0.505051
H	-1.054829	3.281910	-0.854163
H	2.214430	1.371779	0.323362
H	-0.433714	1.618200	-3.076838
H	4.061808	0.285208	-2.805638
H	3.288280	-1.162958	-2.206915
H	5.598750	1.546747	-1.420536
H	3.403710	-1.715454	0.250180
H	7.006522	1.636888	0.597062
H	4.804060	-1.624582	2.273555
H	6.612919	0.054141	2.456943

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	1.335151
O1	C14	1.431110
O2	C10	1.205032
O3	C17	1.344835
O3	C18	1.351245
C4	C6	1.519682
C4	C8	1.510329
C4	C7	1.509283
C4	C5	1.491173
C5	C9	1.485492
C5	H26	1.087739
C5	C6	1.514331
C6	H27	1.083995
C6	C10	1.477657
C7	H30	1.091844
C7	H28	1.086859
C7	H29	1.091672
C8	H33	1.092203
C8	H32	1.091292
C8	H31	1.089897
C9	H34	1.086769
C9	C11	1.333984
C11	C13	1.498531
C11	C12	1.499092
C12	H35	1.089352
C12	H36	1.092953
C12	H37	1.092819
C13	H39	1.092812
C13	H38	1.087231
C13	H40	1.093078
C14	H41	1.089339
C14	C15	1.487904
C14	H42	1.090728
C15	C16	1.431670
C15	C17	1.353862
C16	H43	1.077953
C16	C18	1.353398
C17	H44	1.077429
C18	C19	1.489307
C19	H45	1.094183
C19	C20	1.503796
C19	H46	1.095026
C20	C22	1.391048
C20	C21	1.389796
C21	C23	1.387142
C21	H47	1.083499
C22	C24	1.386504
C22	H48	1.083707
C23	H49	1.082144
C23	C25	1.386566
C24	C25	1.387506
C24	H50	1.082149
C25	H51	1.081969

Total SCF energy

	Value	Units
Total Energy	-1079.73293608	Eh
Nuclear Repulsion	2101.75618001	Eh
Electronic Energy	-3181.48911608	Eh
One Electron Energy	-5641.85498206	Eh
Two Electron Energy	2460.36586597	Eh
Potential Energy	-2154.64230461	Eh
Kinetic Energy	1074.90936853	Eh
Virial Ratio	2.00448742
Dispersion correction	-0.023346291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.92816	18.33967	0.41151
y	-13.10873	12.86654	-0.24219
z	10.74207	-10.08603	0.65603
μ [Debye]			2.06243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73293608	Eh
Final Single Point Energy	-1079.75628237
Nuclear Repulsion	2101.75618001	Eh
Dispersion correction	-0.023346291	Eh

Report data

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