Resmethrin_RR_CONF98_octanol

Title:	Resmethrin_RR_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405117
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF98_octanol
O	1.555987	-1.977101	-0.538026
O	0.729916	-0.684508	-2.168097
O	-2.137899	-3.057593	1.405351
C	1.392895	1.468011	0.069777
C	2.280755	1.622409	-1.119482
C	2.139849	0.259152	-0.483358
C	1.864604	1.952882	1.418347
C	-0.101082	1.592288	-0.108682
C	3.580254	2.341529	-1.061915
C	1.404688	-0.815776	-1.173143
C	4.631203	2.070085	-1.839771
C	5.899396	2.862053	-1.751244
C	4.635510	0.974279	-2.860013
C	0.696282	-3.073317	-0.898150
C	-0.606275	-2.932631	-0.194030
C	-1.717114	-2.098623	-0.543053
C	-0.926537	-3.485228	0.999989
C	-2.612590	-2.204955	0.466673
C	-3.895811	-1.503866	0.746293
C	-3.652526	-0.094397	1.236405
C	-3.049953	0.132609	2.472799
C	-3.983855	0.999165	0.443531
C	-2.784642	1.424096	2.903307
C	-3.721054	2.294441	0.873475
C	-3.118559	2.510710	2.103825
H	1.747144	1.716890	-2.062368
H	2.964625	-0.081268	0.133328
H	1.643735	3.014784	1.546682
H	2.935790	1.815669	1.565227
H	1.350992	1.413411	2.216612
H	-0.636777	0.968767	0.610118
H	-0.440599	1.324846	-1.107147
H	-0.403161	2.626820	0.066543
H	3.659551	3.161789	-0.353610
H	5.853977	3.628782	-0.977720
H	6.752612	2.213892	-1.534478
H	6.121893	3.355044	-2.701428
H	4.821588	1.378679	-3.858432
H	5.443259	0.264738	-2.662087
H	3.702666	0.414205	-2.898425
H	1.222519	-3.966099	-0.564220
H	0.577385	-3.136808	-1.979793
H	-1.829470	-1.489434	-1.425307
H	-0.411683	-4.179897	1.645847
H	-4.471487	-2.069037	1.483083
H	-4.494943	-1.475343	-0.165046
H	-2.783963	-0.706408	3.105562
H	-4.452089	0.838728	-0.520644
H	-2.316038	1.583598	3.866315
H	-3.987053	3.133957	0.243599
H	-2.910866	3.518668	2.439740

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	1.438913
O1	C10	1.332269
O2	C10	1.209331
O3	C17	1.347066
O3	C18	1.354046
C4	C7	1.508725
C4	C5	1.492136
C4	C6	1.524873
C4	C8	1.509722
C5	C9	1.486319
C5	H26	1.087521
C5	C6	1.510953
C6	H27	1.084640
C6	C10	1.473681
C7	H29	1.089881
C7	H28	1.092195
C7	H30	1.091812
C8	H31	1.091980
C8	H32	1.087993
C8	H33	1.091885
C9	H34	1.086651
C9	C11	1.335378
C11	C12	1.497786
C11	C13	1.497232
C12	H37	1.093341
C12	H36	1.093196
C12	H35	1.090081
C13	H38	1.093163
C13	H39	1.093198
C13	H40	1.088741
C14	H42	1.090009
C14	H41	1.088804
C14	C15	1.487357
C15	C17	1.354110
C15	C16	1.432253
C16	H43	1.078011
C16	C18	1.353784
C17	H44	1.079246
C18	C19	1.488748
C19	H46	1.091014
C19	C20	1.511952
C19	H45	1.092557
C20	C21	1.394022
C20	C22	1.390793
C21	C23	1.386963
C21	H47	1.084015
C22	H48	1.083797
C22	C24	1.389840
C23	H49	1.082781
C23	C25	1.389749
C24	C25	1.386915
C24	H50	1.082722
C25	H51	1.082569

Solvation input


CPCM Dielectric	-0.02354500Eh
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	-1079.75090037	Eh
Nuclear Repulsion	2180.90230538	Eh
Electronic Energy	-3260.65320575	Eh
One Electron Energy	-5801.32623827	Eh
Two Electron Energy	2540.67303252	Eh
Potential Energy	-2154.61964427	Eh
Kinetic Energy	1074.86874390	Eh
Virial Ratio	2.00454210
Dispersion correction	-0.026765322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.27077	-17.93765	0.33313
y	17.73825	-17.76948	-0.03123
z	-3.35698	4.03425	0.67727
μ [Debye]			1.92009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75090037	Eh
Final Single Point Energy	-1079.77766569
CPCM Dielectric	-0.023545	Eh
Nuclear Repulsion	2180.90230538	Eh
Dispersion correction	-0.026765322	Eh

Report data

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