Bioresmethrin_CONF133_water

Title:	Bioresmethrin_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454665
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_CONF133_water
O	-1.706261	2.033020	0.729597
O	-2.467996	1.351411	-1.259391
O	1.773941	0.490564	-1.582001
C	-4.857414	0.158006	0.390979
C	-3.814339	-0.886999	0.211341
C	-3.418978	0.480694	0.759262
C	-5.499689	0.774530	-0.827257
C	-5.802595	0.057773	1.563966
C	-3.685389	-2.081901	1.082300
C	-2.520312	1.315765	-0.049221
C	-2.537599	-2.731418	1.297063
C	-2.474450	-3.941765	2.176742
C	-1.228926	-2.307436	0.702548
C	-0.605348	2.708708	0.100705
C	0.430671	1.731641	-0.324586
C	1.170468	0.840107	0.520249
C	0.835814	1.465014	-1.586042
C	1.966710	0.108462	-0.292552
C	2.983417	-0.944765	-0.038257
C	4.380066	-0.463211	-0.348344
C	4.905484	-0.578896	-1.632287
C	5.149372	0.144030	0.640168
C	6.174424	-0.095509	-1.922881
C	6.419947	0.623994	0.353765
C	6.934945	0.508935	-0.930787
H	-3.504836	-1.033956	-0.820448
H	-3.221012	0.514634	1.824153
H	-4.867972	0.739184	-1.711282
H	-6.419836	0.236756	-1.063526
H	-5.768155	1.816322	-0.642874
H	-6.639605	-0.601699	1.326111
H	-5.319950	-0.325826	2.462671
H	-6.215168	1.038993	1.804799
H	-4.588604	-2.449286	1.561280
H	-1.767672	-3.791293	2.996676
H	-2.119226	-4.812871	1.620413
H	-3.444441	-4.188678	2.607756
H	-0.769499	-3.133138	0.153564
H	-0.521504	-2.031570	1.489275
H	-1.314441	-1.462122	0.022007
H	-0.224151	3.376840	0.871411
H	-0.943935	3.321227	-0.735937
H	1.116140	0.761609	1.594748
H	0.555844	1.868853	-2.546331
H	2.754636	-1.835991	-0.628916
H	2.908462	-1.231210	1.011214
H	4.321670	-1.055139	-2.411004
H	4.751888	0.238059	1.643896
H	6.569213	-0.191708	-2.926025
H	7.008614	1.087517	1.134849
H	7.924813	0.884013	-1.156030

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	1.335549
O1	C14	1.436687
O2	C10	1.211825
O3	C17	1.352646
O3	C18	1.358617
C4	C6	1.519493
C4	C8	1.509739
C4	C7	1.508880
C4	C5	1.487384
C5	H26	1.087188
C5	C9	1.484247
C5	C6	1.525487
C6	H27	1.083668
C6	C10	1.469214
C7	H28	1.087114
C7	H30	1.091513
C7	H29	1.091648
C8	H32	1.089846
C8	H33	1.091334
C8	H31	1.091817
C9	C11	1.336195
C9	H34	1.086366
C11	C13	1.498611
C11	C12	1.497586
C12	H35	1.092918
C12	H36	1.092937
C12	H37	1.089781
C13	H40	1.088579
C13	H39	1.093383
C13	H38	1.092813
C14	H42	1.090775
C14	H41	1.088898
C14	C15	1.486226
C15	C17	1.351481
C15	C16	1.433834
C16	H43	1.078731
C16	C18	1.352757
C17	H44	1.078714
C18	C19	1.485815
C19	H46	1.090440
C19	C20	1.509529
C19	H45	1.093390
C20	C21	1.392105
C20	C22	1.392023
C21	C23	1.388638
C21	H47	1.083534
C22	H48	1.083653
C22	C24	1.388075
C23	H49	1.082317
C23	C25	1.388523
C24	H50	1.082347
C24	C25	1.388717
C25	H51	1.082246

Solvation input


CPCM Dielectric	-0.03047183Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73926330	Eh
Nuclear Repulsion	2111.45279443	Eh
Electronic Energy	-3191.19205773	Eh
One Electron Energy	-5662.37547291	Eh
Two Electron Energy	2471.18341518	Eh
Potential Energy	-2154.60545277	Eh
Kinetic Energy	1074.86618946	Eh
Virial Ratio	2.00453366
Dispersion correction	-0.024335096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59939	18.76111	0.16171
y	-12.32840	11.95538	-0.37301
z	9.01267	-7.64955	1.36312
μ [Debye]			3.61561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7392633	Eh
Final Single Point Energy	-1079.7635984
CPCM Dielectric	-0.03047183	Eh
Nuclear Repulsion	2111.45279443	Eh
Dispersion correction	-0.024335096	Eh

Report data

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