Resmethrin_RR_CONF808_octanol

Title:	Resmethrin_RR_CONF808_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409286
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_CONF808_octanol
O	1.493941	-2.300547	-0.933264
O	2.119843	-1.568149	1.083608
O	-2.134393	-2.380758	1.545583
C	3.846399	0.439687	-0.621985
C	2.601467	1.114266	-0.132653
C	2.494030	-0.213155	-0.853147
C	4.527614	0.980156	-1.855218
C	4.813602	-0.123083	0.390081
C	2.033721	2.325786	-0.772064
C	2.039839	-1.404422	-0.111323
C	2.050140	3.556652	-0.252248
C	1.407001	4.707861	-0.964157
C	2.693526	3.902180	1.055311
C	0.818916	-3.426296	-0.345521
C	-0.511679	-3.016652	0.174896
C	-1.666909	-2.666102	-0.597211
C	-0.860728	-2.815803	1.466822
C	-2.619714	-2.284146	0.284400
C	-3.985304	-1.720448	0.117110
C	-3.960913	-0.211226	0.194366
C	-3.834574	0.547877	-0.965651
C	-4.007415	0.443039	1.422305
C	-3.754388	1.931984	-0.902679
C	-3.924437	1.827408	1.488529
C	-3.795977	2.576325	0.326447
H	2.459123	1.045494	0.941739
H	2.143540	-0.164410	-1.878785
H	5.151516	0.213090	-2.318668
H	5.175538	1.820379	-1.595911
H	3.821411	1.329797	-2.608172
H	5.332546	-0.998884	-0.005851
H	4.338923	-0.409111	1.325977
H	5.571757	0.626647	0.625110
H	1.554435	2.186412	-1.737046
H	2.135730	5.492946	-1.183495
H	0.943570	4.406353	-1.903670
H	0.634995	5.170058	-0.342760
H	3.182148	3.056458	1.536172
H	3.447888	4.681128	0.915651
H	1.960008	4.308922	1.756710
H	1.430512	-3.887923	0.430689
H	0.718632	-4.140383	-1.161767
H	-1.766703	-2.690480	-1.671480
H	-0.334576	-2.947182	2.399613
H	-4.657274	-2.129540	0.875740
H	-4.369931	-2.037015	-0.853206
H	-3.798289	0.052070	-1.928991
H	-4.111114	-0.131448	2.335448
H	-3.660040	2.507063	-1.815187
H	-3.960771	2.322958	2.450484
H	-3.731698	3.655734	0.377721

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	1.332903
O1	C14	1.438197
O2	C10	1.208746
O3	C17	1.348217
O3	C18	1.354789
C4	C7	1.508981
C4	C6	1.519388
C4	C8	1.508797
C4	C5	1.498118
C5	H26	1.085960
C5	C9	1.482890
C5	C6	1.514167
C6	C10	1.475029
C6	H27	1.084967
C7	H29	1.092255
C7	H30	1.089913
C7	H28	1.091984
C8	H31	1.092288
C8	H32	1.087673
C8	H33	1.091848
C9	C11	1.336230
C9	H34	1.086430
C11	C12	1.498574
C11	C13	1.497680
C12	H35	1.093395
C12	H37	1.093505
C12	H36	1.090119
C13	H39	1.093310
C13	H38	1.088680
C13	H40	1.093366
C14	C15	1.486313
C14	H42	1.089144
C14	H41	1.090711
C15	C17	1.353236
C15	C16	1.433036
C16	H43	1.079170
C16	C18	1.353132
C17	H44	1.078979
C18	C19	1.486801
C19	C20	1.511395
C19	H46	1.090718
C19	H45	1.092895
C20	C21	1.392063
C20	C22	1.392142
C21	C23	1.387857
C21	H47	1.084050
C22	H48	1.083798
C22	C24	1.388434
C23	C25	1.388400
C23	H49	1.082723
C24	C25	1.388457
C24	H50	1.082704
C25	H51	1.082536

Solvation input


CPCM Dielectric	-0.02573469Eh
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	-1079.75355764	Eh
Nuclear Repulsion	2127.65206821	Eh
Electronic Energy	-3207.40562585	Eh
One Electron Energy	-5695.01259137	Eh
Two Electron Energy	2487.60696551	Eh
Potential Energy	-2154.61405063	Eh
Kinetic Energy	1074.86049299	Eh
Virial Ratio	2.00455228
Dispersion correction	-0.022740097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.40333	-18.51469	-0.11136
y	21.71176	-21.39723	0.31453
z	-5.02976	4.00068	-1.02908
μ [Debye]			2.74977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75355764	Eh
Final Single Point Energy	-1079.77629774
CPCM Dielectric	-0.02573469	Eh
Nuclear Repulsion	2127.65206821	Eh
Dispersion correction	-0.022740097	Eh

Report data

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