Bioresmethrin_CONF389_octanol

Title:	Bioresmethrin_CONF389_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454551
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_CONF389_octanol
O	-1.876659	1.977553	0.129255
O	-1.915391	0.258765	-1.301874
O	2.113043	0.880647	0.827713
C	-4.660501	-0.352820	0.131935
C	-3.591525	-1.227771	0.686977
C	-3.359760	0.274703	0.611082
C	-4.974310	-0.436136	-1.341895
C	-5.870833	-0.032087	0.976679
C	-3.678431	-1.895846	2.008564
C	-2.329745	0.795909	-0.302341
C	-2.630407	-2.389223	2.674722
C	-2.797374	-3.082001	3.992123
C	-1.219525	-2.294414	2.180378
C	-0.809524	2.594993	-0.582949
C	0.512259	2.033430	-0.187615
C	1.782053	2.419171	-0.724278
C	0.778632	1.098678	0.753105
C	2.715976	1.687455	-0.071029
C	4.194569	1.596501	-0.200403
C	4.629168	0.418493	-1.041069
C	4.581441	-0.878586	-0.534847
C	5.065462	0.610430	-2.348206
C	4.956565	-1.958191	-1.321828
C	5.446792	-0.467769	-3.136209
C	5.390758	-1.756651	-2.625823
H	-3.036397	-1.778061	-0.068108
H	-3.437751	0.813322	1.548523
H	-4.131284	-0.774400	-1.940345
H	-5.790502	-1.143945	-1.501537
H	-5.299091	0.530569	-1.732047
H	-5.625949	0.115435	2.028516
H	-6.350717	0.882056	0.621926
H	-6.608391	-0.835279	0.915101
H	-4.665679	-2.001314	2.449091
H	-2.422884	-4.108217	3.946953
H	-3.839486	-3.118939	4.309798
H	-2.223171	-2.579714	4.775362
H	-0.592552	-1.774153	2.909717
H	-1.125660	-1.773099	1.228858
H	-0.783257	-3.289644	2.059094
H	-0.866214	3.652783	-0.321824
H	-0.959616	2.522127	-1.662652
H	1.968638	3.145804	-1.499926
H	0.161989	0.529464	1.431417
H	4.648724	1.536938	0.792484
H	4.551264	2.521861	-0.654104
H	4.252781	-1.049724	0.483509
H	5.111145	1.614129	-2.754666
H	4.913844	-2.960180	-0.913948
H	5.787849	-0.298675	-4.149807
H	5.687516	-2.598845	-3.237738

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	1.337103
O1	C14	1.423813
O2	C10	1.208006
O3	C18	1.349891
O3	C17	1.354163
C4	C6	1.521609
C4	C8	1.510419
C4	C7	1.509169
C4	C5	1.488731
C5	H26	1.086802
C5	C9	1.483398
C5	C6	1.522138
C6	H27	1.083969
C6	C10	1.472049
C7	H30	1.091888
C7	H28	1.087777
C7	H29	1.092084
C8	H33	1.092200
C8	H31	1.089996
C8	H32	1.091694
C9	H34	1.086207
C9	C11	1.336242
C11	C12	1.497787
C11	C13	1.497983
C12	H36	1.090082
C12	H37	1.093373
C12	H35	1.093345
C13	H39	1.089023
C13	H38	1.093482
C13	H40	1.093399
C14	H42	1.092518
C14	H41	1.091018
C14	C15	1.489548
C15	C17	1.352653
C15	C16	1.431496
C16	H43	1.079092
C16	C18	1.354384
C17	H44	1.079055
C18	C19	1.487026
C19	H45	1.093448
C19	H46	1.090581
C19	C20	1.511059
C20	C22	1.391330
C20	C21	1.393181
C21	H47	1.083676
C21	C23	1.387661
C22	H48	1.083840
C22	C24	1.388839
C23	H49	1.082669
C23	C25	1.389081
C24	H50	1.082725
C24	C25	1.387390
C25	H51	1.082495

Solvation input


CPCM Dielectric	-0.02660621Eh
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	-1079.75231148	Eh
Nuclear Repulsion	2087.05586481	Eh
Electronic Energy	-3166.80817629	Eh
One Electron Energy	-5613.38550729	Eh
Two Electron Energy	2446.57733100	Eh
Potential Energy	-2154.60505334	Eh
Kinetic Energy	1074.85274186	Eh
Virial Ratio	2.00455836
Dispersion correction	-0.023087138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.56038	19.41094	-0.14944
y	-11.31809	11.94097	0.62288
z	8.58640	-7.89145	0.69495
μ [Debye]			2.40233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75231148	Eh
Final Single Point Energy	-1079.77539862
CPCM Dielectric	-0.02660621	Eh
Nuclear Repulsion	2087.05586481	Eh
Dispersion correction	-0.023087138	Eh

Report data

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