Resmethrin_RR_CONF447_octanol

Title:	Resmethrin_RR_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405229
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_CONF447_octanol
O	1.388168	-1.672180	-0.967768
O	2.329175	-1.202379	1.006262
O	-2.077239	0.123719	0.540569
C	4.699538	-0.304770	-0.896991
C	3.984930	0.882248	-0.326399
C	3.186474	-0.217866	-1.001910
C	5.453767	-0.172029	-2.198201
C	5.345057	-1.277193	0.059343
C	4.026357	2.222869	-0.940387
C	2.288671	-1.062264	-0.192482
C	4.125378	3.389643	-0.294313
C	4.125271	4.684867	-1.049353
C	4.222422	3.538461	1.194425
C	0.377848	-2.455281	-0.336548
C	-0.728203	-1.598402	0.174652
C	-1.800349	-2.014194	1.027729
C	-0.952625	-0.290978	-0.089296
C	-2.586297	-0.926978	1.215709
C	-3.851603	-0.710350	1.964974
C	-5.017025	-0.447535	1.041209
C	-5.832144	-1.492823	0.616333
C	-5.273912	0.836997	0.569380
C	-6.884114	-1.260914	-0.259302
C	-6.322363	1.071228	-0.309698
C	-7.131308	0.022754	-0.727029
H	3.910207	0.865840	0.755424
H	2.817027	-0.000614	-1.998288
H	6.444296	0.254046	-2.025371
H	4.943973	0.459669	-2.924572
H	5.592576	-1.151751	-2.659773
H	5.331901	-2.292561	-0.342868
H	4.870699	-1.297115	1.038223
H	6.390293	-0.999892	0.211550
H	3.951914	2.255343	-2.023494
H	5.051077	5.240595	-0.877246
H	4.015919	4.538690	-2.124110
H	3.311360	5.334185	-0.714631
H	4.434201	2.608084	1.717572
H	5.009028	4.248983	1.458233
H	3.292804	3.943467	1.603748
H	0.795221	-3.075259	0.459674
H	0.015170	-3.130141	-1.113363
H	-1.959819	-2.996301	1.445302
H	-0.429911	0.451882	-0.671226
H	-3.733286	0.123653	2.662690
H	-4.041562	-1.600284	2.566224
H	-5.645228	-2.498097	0.976264
H	-4.654602	1.664326	0.895542
H	-7.512081	-2.084409	-0.575357
H	-6.508634	2.076094	-0.667315
H	-7.950504	0.205044	-1.410811

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	1.335654
O1	C14	1.425634
O2	C10	1.207584
O3	C18	1.348673
O3	C17	1.354053
C4	C8	1.508932
C4	C7	1.509844
C4	C6	1.519185
C4	C5	1.498416
C5	H26	1.084525
C5	C9	1.475114
C5	C6	1.517926
C6	C10	1.474528
C6	H27	1.084647
C7	H28	1.092043
C7	H30	1.091866
C7	H29	1.089287
C8	H31	1.092208
C8	H33	1.092054
C8	H32	1.087942
C9	H34	1.086148
C9	C11	1.337377
C11	C13	1.499302
C11	C12	1.499230
C12	H35	1.093422
C12	H36	1.090151
C12	H37	1.093665
C13	H39	1.092330
C13	H38	1.088179
C13	H40	1.093510
C14	H41	1.092036
C14	H42	1.091060
C14	C15	1.489603
C15	C16	1.431824
C15	C17	1.352550
C16	C18	1.354655
C16	H43	1.079042
C17	H44	1.078756
C18	C19	1.486380
C19	H45	1.093786
C19	C20	1.510173
C19	H46	1.090673
C20	C22	1.392349
C20	C21	1.391965
C21	H47	1.084004
C21	C23	1.388222
C22	H48	1.083697
C22	C24	1.388125
C23	H49	1.082764
C23	C25	1.388408
C24	H50	1.082748
C24	C25	1.388472
C25	H51	1.082529

Solvation input


CPCM Dielectric	-0.02718874Eh
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	-1079.75411529	Eh
Nuclear Repulsion	2036.91573313	Eh
Electronic Energy	-3116.66984842	Eh
One Electron Energy	-5513.10707943	Eh
Two Electron Energy	2396.43723101	Eh
Potential Energy	-2154.60858040	Eh
Kinetic Energy	1074.85446512	Eh
Virial Ratio	2.00455843
Dispersion correction	-0.021590265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.07839	-26.01946	0.05893
y	12.41481	-12.52642	-0.11161
z	-3.75692	3.10901	-0.64792
μ [Debye]			1.67783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75411529	Eh
Final Single Point Energy	-1079.77570555
CPCM Dielectric	-0.02718874	Eh
Nuclear Repulsion	2036.91573313	Eh
Dispersion correction	-0.021590265	Eh

Report data

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