Bioresmethrin_CONF174_octanol

Title:	Bioresmethrin_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454477
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_CONF174_octanol
O	-1.453575	1.611325	0.140408
O	-2.110575	-0.055565	-1.196871
O	2.319927	-0.095460	-1.557054
C	-4.607114	0.127118	0.742194
C	-3.809581	-1.115460	1.011173
C	-3.104756	0.217354	0.964970
C	-5.195508	0.326219	-0.632717
C	-5.470899	0.691000	1.843584
C	-3.907968	-1.843603	2.299008
C	-2.189309	0.539407	-0.147924
C	-4.520186	-3.017462	2.480447
C	-4.564452	-3.668531	3.829866
C	-5.213916	-3.776807	1.391504
C	-0.529209	2.085418	-0.850351
C	0.721473	1.283450	-0.881054
C	1.751936	1.236096	0.114831
C	1.126573	0.449252	-1.865713
C	2.696715	0.384338	-0.348300
C	4.009515	-0.068245	0.183705
C	5.168592	0.444753	-0.637793
C	5.552389	-0.205587	-1.808171
C	5.852913	1.595289	-0.256128
C	6.593642	0.286932	-2.582377
C	6.899096	2.086862	-1.025339
C	7.269995	1.436020	-2.194095
H	-3.649248	-1.733881	0.133120
H	-2.816623	0.646550	1.919075
H	-4.634263	-0.176157	-1.417777
H	-6.211810	-0.072892	-0.655953
H	-5.256306	1.386675	-0.887381
H	-6.428789	0.167488	1.883869
H	-5.009811	0.608179	2.827361
H	-5.680328	1.747707	1.665315
H	-3.450407	-1.367806	3.162100
H	-4.047427	-3.081224	4.588935
H	-4.107621	-4.661623	3.803926
H	-5.596159	-3.813799	4.161783
H	-5.173261	-3.284162	0.421649
H	-6.268153	-3.924184	1.641421
H	-4.784337	-4.775751	1.277791
H	-0.320400	3.112411	-0.552385
H	-1.000802	2.114131	-1.833902
H	1.782155	1.775296	1.049115
H	0.687200	0.160112	-2.807947
H	4.036413	-1.161203	0.223197
H	4.093121	0.285953	1.211844
H	5.038326	-1.108482	-2.116179
H	5.567798	2.110474	0.653995
H	6.879611	-0.230009	-3.489788
H	7.424366	2.979731	-0.710233
H	8.084545	1.818621	-2.795767

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	1.435556
O1	C10	1.331709
O2	C10	1.208503
O3	C18	1.353980
O3	C17	1.347618
C4	C5	1.500803
C4	C6	1.521464
C4	C7	1.508718
C4	C8	1.509022
C5	C6	1.508412
C5	H26	1.085877
C5	C9	1.482697
C6	H27	1.085148
C6	C10	1.476582
C7	H28	1.087978
C7	H30	1.092299
C7	H29	1.092108
C8	H32	1.089623
C8	H33	1.091911
C8	H31	1.092356
C9	C11	1.336292
C9	H34	1.086588
C11	C12	1.498927
C11	C13	1.497886
C12	H36	1.093435
C12	H37	1.093477
C12	H35	1.090151
C13	H40	1.093324
C13	H38	1.088564
C13	H39	1.093432
C14	H42	1.091145
C14	C15	1.486035
C14	H41	1.089541
C15	C16	1.433835
C15	C17	1.352607
C16	H43	1.079137
C16	C18	1.353732
C17	H44	1.079099
C18	C19	1.487046
C19	H45	1.094002
C19	C20	1.510459
C19	H46	1.090649
C20	C21	1.392848
C20	C22	1.392012
C21	C23	1.387868
C21	H47	1.083674
C22	H48	1.083988
C22	C24	1.388463
C23	H49	1.082775
C23	C25	1.388747
C24	H50	1.082781
C24	C25	1.388219
C25	H51	1.082536

Solvation input


CPCM Dielectric	-0.02581939Eh
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	-1079.75451002	Eh
Nuclear Repulsion	2021.48749966	Eh
Electronic Energy	-3101.24200967	Eh
One Electron Energy	-5482.40764766	Eh
Two Electron Energy	2381.16563799	Eh
Potential Energy	-2154.61023091	Eh
Kinetic Energy	1074.85572090	Eh
Virial Ratio	2.00455762
Dispersion correction	-0.021848169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.20033	28.89739	-0.30294
y	-10.29381	10.76602	0.47221
z	13.12494	-12.12950	0.99545
μ [Debye]			2.90441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75451002	Eh
Final Single Point Energy	-1079.77635819
CPCM Dielectric	-0.02581939	Eh
Nuclear Repulsion	2021.48749966	Eh
Dispersion correction	-0.021848169	Eh

Report data

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