Bioresmethrin_CONF18_gas

Title:	Bioresmethrin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454337
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_CONF18_gas
O	-1.919769	2.252239	0.833251
O	-2.102872	1.702205	-1.328166
O	2.377071	2.094650	0.859408
C	-3.955388	-0.609002	-0.258380
C	-2.557425	-1.094289	-0.435976
C	-2.813159	0.168823	0.366410
C	-4.700275	-0.059220	-1.449581
C	-4.847991	-1.325160	0.727709
C	-2.023821	-2.305570	0.236086
C	-2.270784	1.434372	-0.165303
C	-0.836182	-2.372797	0.840939
C	-0.358467	-3.638920	1.483898
C	0.101987	-1.205997	0.945501
C	-1.043833	3.337647	0.513606
C	0.349825	2.838359	0.349015
C	0.972254	2.324707	-0.833623
C	1.259209	2.666908	1.337468
C	2.197462	1.885549	-0.463176
C	3.289882	1.192522	-1.197274
C	3.354545	-0.280676	-0.867022
C	4.010313	-0.725229	0.276535
C	2.726520	-1.214797	-1.682659
C	4.038736	-2.074534	0.595335
C	2.756001	-2.565574	-1.369768
C	3.412604	-2.999745	-0.227958
H	-2.143364	-0.893308	-1.421845
H	-2.725953	0.068025	1.441898
H	-4.046814	0.436102	-2.162820
H	-5.212366	-0.870793	-1.969722
H	-5.459173	0.659622	-1.135175
H	-5.617909	-0.652314	1.109120
H	-5.353371	-2.166656	0.249155
H	-4.292672	-1.714834	1.580873
H	-2.643212	-3.197803	0.199601
H	-1.093019	-4.440737	1.415093
H	-0.130033	-3.479432	2.540854
H	0.567583	-3.982170	1.016195
H	1.140749	-1.535481	0.903066
H	-0.025904	-0.688442	1.900755
H	-0.037075	-0.470215	0.155958
H	-1.116150	4.014589	1.364070
H	-1.386700	3.869205	-0.374658
H	0.542814	2.279883	-1.820535
H	1.243395	2.897234	2.390784
H	4.250099	1.667886	-0.977849
H	3.114968	1.326000	-2.265761
H	4.502919	-0.010650	0.924629
H	2.203411	-0.882242	-2.571423
H	4.553853	-2.404799	1.488024
H	2.261552	-3.278329	-2.016499
H	3.439168	-4.053354	0.017723

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	1.337620
O1	C14	1.430925
O2	C10	1.205064
O3	C18	1.351004
O3	C17	1.343740
C4	C7	1.508667
C4	C6	1.516595
C4	C8	1.510627
C4	C5	1.490418
C5	H26	1.088015
C5	C9	1.484454
C5	C6	1.518116
C6	C10	1.475975
C6	H27	1.083716
C7	H28	1.086768
C7	H30	1.091564
C7	H29	1.091529
C8	H31	1.091316
C8	H33	1.090006
C8	H32	1.092034
C9	H34	1.086764
C9	C11	1.334486
C11	C12	1.498224
C11	C13	1.500839
C12	H36	1.093057
C12	H35	1.089592
C12	H37	1.092765
C13	H40	1.088160
C13	H39	1.093951
C13	H38	1.090590
C14	H41	1.089389
C14	H42	1.090470
C14	C15	1.489517
C15	C17	1.354036
C15	C16	1.431743
C16	C18	1.353228
C16	H43	1.077229
C17	H44	1.078320
C18	C19	1.487470
C19	H45	1.093680
C19	C20	1.511145
C19	H46	1.090906
C20	C21	1.391180
C20	C22	1.390058
C21	C23	1.386746
C21	H47	1.083194
C22	C24	1.386856
C22	H48	1.083576
C23	H49	1.082273
C23	C25	1.387756
C24	C25	1.386853
C24	H50	1.082017
C25	H51	1.082200

Total SCF energy

	Value	Units
Total Energy	-1079.73022008	Eh
Nuclear Repulsion	2237.24166477	Eh
Electronic Energy	-3316.97188485	Eh
One Electron Energy	-5913.01241869	Eh
Two Electron Energy	2596.04053385	Eh
Potential Energy	-2154.64479023	Eh
Kinetic Energy	1074.91457015	Eh
Virial Ratio	2.00448003
Dispersion correction	-0.029038645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.42989	12.73461	0.30473
y	-16.30200	16.09615	-0.20585
z	2.40764	-1.92258	0.48506
μ [Debye]			1.54719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73022008	Eh
Final Single Point Energy	-1079.75925873
Nuclear Repulsion	2237.24166477	Eh
Dispersion correction	-0.029038645	Eh

Report data

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