Bioresmethrin_CONF493_octanol

Title:	Bioresmethrin_CONF493_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454578
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_CONF493_octanol
O	-1.120709	1.474121	1.385916
O	-2.415544	2.491453	-0.122480
O	1.667561	3.350584	-1.531475
C	-2.214386	-1.015093	-0.230923
C	-2.602110	-0.998993	1.220972
C	-2.849177	0.224734	0.378036
C	-0.748178	-1.025736	-0.588245
C	-3.068918	-1.787958	-1.204057
C	-3.766727	-1.769635	1.724979
C	-2.118281	1.503689	0.509109
C	-3.698098	-2.946213	2.353880
C	-4.934464	-3.640999	2.837871
C	-2.415732	-3.669603	2.627501
C	-0.276003	2.632228	1.484904
C	0.665859	2.708682	0.338664
C	1.701892	1.772145	0.018299
C	0.694452	3.638765	-0.642259
C	2.272121	2.206850	-1.129514
C	3.376771	1.682203	-1.978784
C	3.696008	0.251657	-1.636639
C	2.820670	-0.768369	-2.006716
C	4.846951	-0.077649	-0.930347
C	3.092435	-2.087770	-1.679021
C	5.124090	-1.399803	-0.602329
C	4.247541	-2.407597	-0.974878
H	-1.760355	-0.932036	1.903163
H	-3.876435	0.388983	0.067274
H	-0.564640	-0.480792	-1.516813
H	-0.115400	-0.595718	0.185267
H	-0.414270	-2.054313	-0.741245
H	-4.133242	-1.710788	-0.983318
H	-2.915572	-1.426661	-2.223076
H	-2.804752	-2.847887	-1.186656
H	-4.748383	-1.334010	1.559545
H	-5.840052	-3.079318	2.607920
H	-4.901337	-3.796016	3.919834
H	-5.030241	-4.633022	2.388171
H	-2.439077	-4.669520	2.185946
H	-2.269629	-3.813256	3.701575
H	-1.537755	-3.157982	2.236155
H	0.259746	2.492670	2.423022
H	-0.872543	3.541389	1.572561
H	1.972361	0.889072	0.575666
H	0.104170	4.521685	-0.833149
H	4.269847	2.303388	-1.861030
H	3.088413	1.758841	-3.031544
H	1.918432	-0.526958	-2.557287
H	5.536559	0.704467	-0.634929
H	2.404558	-2.869277	-1.976183
H	6.026872	-1.639858	-0.054987
H	4.461567	-3.437824	-0.720236

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	1.328463
O1	C14	1.436850
O2	C10	1.209524
O3	C17	1.349331
O3	C18	1.354693
C4	C7	1.509158
C4	C6	1.520185
C4	C5	1.502860
C4	C8	1.508156
C5	H26	1.085550
C5	C6	1.506350
C5	C9	1.484670
C6	C10	1.478890
C6	H27	1.085730
C7	H28	1.092194
C7	H29	1.087954
C7	H30	1.092188
C8	H31	1.089709
C8	H33	1.092491
C8	H32	1.091994
C9	C11	1.335875
C9	H34	1.086640
C11	C13	1.497539
C11	C12	1.498525
C12	H37	1.093395
C12	H36	1.093513
C12	H35	1.090162
C13	H39	1.093443
C13	H40	1.088922
C13	H38	1.093321
C14	C15	1.485535
C14	H41	1.089297
C14	H42	1.090925
C15	C17	1.352066
C15	C16	1.432864
C16	H43	1.078717
C16	C18	1.353368
C17	H44	1.079083
C18	C19	1.488881
C19	H46	1.094225
C19	H45	1.094222
C19	C20	1.505137
C20	C22	1.389950
C20	C21	1.394140
C21	C23	1.386384
C21	H47	1.084178
C22	H48	1.083760
C22	C24	1.390141
C23	C25	1.390099
C23	H49	1.082697
C24	H50	1.082693
C24	C25	1.386643
C25	H51	1.082598

Solvation input


CPCM Dielectric	-0.02596498Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75151883	Eh
Nuclear Repulsion	2145.35259958	Eh
Electronic Energy	-3225.10411840	Eh
One Electron Energy	-5729.57478418	Eh
Two Electron Energy	2504.47066578	Eh
Potential Energy	-2154.61285021	Eh
Kinetic Energy	1074.86133138	Eh
Virial Ratio	2.00454960
Dispersion correction	-0.025642151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47727	14.25532	0.77805
y	-25.14533	23.82709	-1.31825
z	6.46328	-5.84495	0.61834
μ [Debye]			4.19626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75151883	Eh
Final Single Point Energy	-1079.77716098
CPCM Dielectric	-0.02596498	Eh
Nuclear Repulsion	2145.35259958	Eh
Dispersion correction	-0.025642151	Eh

Report data

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