Bioresmethrin_CONF102_octanol

Title:	Bioresmethrin_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454445
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_CONF102_octanol
O	-1.920466	2.398438	0.730019
O	-1.757309	1.386550	-1.253218
O	2.366754	2.059210	0.852766
C	-3.955057	-0.540620	-0.196102
C	-2.628457	-1.112916	0.187678
C	-2.960936	0.340248	0.533090
C	-4.252114	-0.339359	-1.662817
C	-5.188566	-0.907964	0.596301
C	-2.447801	-2.102164	1.265495
C	-2.171467	1.400920	-0.117320
C	-1.409273	-2.932034	1.414918
C	-1.372650	-3.912333	2.548276
C	-0.211824	-2.981096	0.515372
C	-0.990466	3.412120	0.311999
C	0.403028	2.888544	0.235717
C	1.168495	2.574017	-0.933122
C	1.190399	2.553421	1.285579
C	2.350690	2.077383	-0.501759
C	3.529491	1.512641	-1.206506
C	3.633109	0.017202	-1.015032
C	2.711764	-0.832416	-1.624280
C	4.625352	-0.535421	-0.213428
C	2.786080	-2.204934	-1.441328
C	4.700268	-1.910504	-0.024705
C	3.781009	-2.749094	-0.637269
H	-1.938430	-1.198316	-0.644535
H	-3.196186	0.529972	1.574426
H	-3.359837	-0.215621	-2.270966
H	-4.787781	-1.211103	-2.044387
H	-4.891837	0.531516	-1.821002
H	-5.012363	-0.948605	1.670471
H	-5.978534	-0.173612	0.427780
H	-5.571739	-1.881762	0.284338
H	-3.238481	-2.154123	2.008009
H	-0.492435	-3.753693	3.177347
H	-1.304127	-4.938716	2.176590
H	-2.256409	-3.845019	3.182945
H	-0.217531	-2.224169	-0.266908
H	-0.122871	-3.959322	0.034454
H	0.702358	-2.841212	1.098601
H	-1.078418	4.182299	1.076636
H	-1.298862	3.850314	-0.638253
H	0.868739	2.701781	-1.961350
H	1.048410	2.608349	2.354272
H	4.447899	1.995232	-0.861283
H	3.428834	1.750984	-2.267138
H	1.928553	-0.415902	-2.247874
H	5.349147	0.112889	0.266747
H	2.067145	-2.852425	-1.927564
H	5.479857	-2.325048	0.602061
H	3.838994	-3.820418	-0.492718

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	C14	1.437773
O1	C10	1.332677
O2	C10	1.209131
O3	C18	1.354742
O3	C17	1.347361
C4	C7	1.509967
C4	C6	1.515231
C4	C5	1.494884
C4	C8	1.511419
C5	H26	1.084439
C5	C9	1.474089
C5	C6	1.530208
C6	H27	1.084306
C6	C10	1.473540
C7	H28	1.086883
C7	H30	1.092104
C7	H29	1.092004
C8	H33	1.091982
C8	H31	1.089284
C8	H32	1.091660
C9	C11	1.337741
C9	H34	1.085911
C11	C12	1.498942
C11	C13	1.498491
C12	H35	1.093469
C12	H37	1.090122
C12	H36	1.093759
C13	H40	1.093367
C13	H39	1.093673
C13	H38	1.088546
C14	H41	1.088844
C14	H42	1.090917
C14	C15	1.490562
C15	C17	1.354426
C15	C16	1.432149
C16	C18	1.352887
C16	H43	1.078624
C17	H44	1.079483
C18	C19	1.484983
C19	H45	1.093410
C19	C20	1.511204
C19	H46	1.091732
C20	C22	1.390147
C20	C21	1.393524
C21	H47	1.084331
C21	C23	1.386651
C22	C24	1.389994
C22	H48	1.083860
C23	C25	1.390146
C23	H49	1.082838
C24	H50	1.082793
C24	C25	1.386905
C25	H51	1.082586

Solvation input


CPCM Dielectric	-0.02534939Eh
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	-1079.75271483	Eh
Nuclear Repulsion	2165.89451368	Eh
Electronic Energy	-3245.64722851	Eh
One Electron Energy	-5771.50316813	Eh
Two Electron Energy	2525.85593961	Eh
Potential Energy	-2154.61352903	Eh
Kinetic Energy	1074.86081420	Eh
Virial Ratio	2.00455119
Dispersion correction	-0.024352175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84702	14.71949	-0.12754
y	-18.95158	18.85097	-0.10061
z	2.36867	-1.76559	0.60307
μ [Debye]			1.58753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75271483	Eh
Final Single Point Energy	-1079.777067
CPCM Dielectric	-0.02534939	Eh
Nuclear Repulsion	2165.89451368	Eh
Dispersion correction	-0.024352175	Eh

Report data

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