Resmethrin_RR_CONF669_octanol

Title:	Resmethrin_RR_CONF669_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405179
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_CONF669_octanol
O	1.657747	-1.972882	-0.069847
O	1.714108	-0.127963	1.194954
O	-2.346897	-0.901073	-0.768562
C	4.508852	0.230468	-0.221809
C	3.498505	1.109318	-0.895853
C	3.185885	-0.356837	-0.685589
C	5.726660	-0.211536	-0.996628
C	4.786867	0.447787	1.244719
C	3.680795	1.606230	-2.278926
C	2.125722	-0.764165	0.254952
C	3.836821	2.883436	-2.639728
C	4.007057	3.262029	-4.080109
C	3.860104	4.033868	-1.680653
C	0.597131	-2.528226	0.702084
C	-0.732199	-2.017319	0.265136
C	-2.001922	-2.489275	0.728985
C	-1.007698	-1.054345	-0.643914
C	-2.944385	-1.776246	0.067561
C	-4.430028	-1.762978	0.134286
C	-4.954129	-0.658821	1.022329
C	-5.385751	-0.941206	2.314543
C	-4.990254	0.660316	0.576350
C	-5.845464	0.070845	3.147042
C	-5.446220	1.674049	1.407316
C	-5.875675	1.382571	2.695594
H	2.974826	1.777034	-0.218635
H	3.259767	-0.984385	-1.567304
H	6.491776	0.567864	-0.982790
H	5.505494	-0.437984	-2.039182
H	6.161099	-1.108341	-0.550198
H	5.627199	1.136218	1.356833
H	5.062778	-0.486731	1.738047
H	3.944300	0.875755	1.783304
H	3.692562	0.852897	-3.061893
H	3.231877	3.965314	-4.396895
H	4.963760	3.765695	-4.243110
H	3.965703	2.397413	-4.742690
H	3.015717	4.707152	-1.859822
H	3.830621	3.731065	-0.634177
H	4.765233	4.631269	-1.826030
H	0.754087	-2.355180	1.769673
H	0.659254	-3.605079	0.539330
H	-2.183137	-3.260842	1.461330
H	-0.395197	-0.424153	-1.269903
H	-4.760874	-2.729560	0.516046
H	-4.843050	-1.662941	-0.873104
H	-5.365099	-1.963758	2.673519
H	-4.664546	0.899038	-0.429380
H	-6.181912	-0.167555	4.148229
H	-5.469299	2.694686	1.046530
H	-6.234080	2.173366	3.342172

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	1.424497
O1	C10	1.336223
O2	C10	1.207387
O3	C17	1.353693
O3	C18	1.349823
C4	C5	1.499171
C4	C8	1.508385
C4	C6	1.519954
C4	C7	1.509559
C5	H26	1.085683
C5	C9	1.480892
C5	C6	1.513788
C6	H27	1.084756
C6	C10	1.474611
C7	H30	1.091923
C7	H29	1.089547
C7	H28	1.092272
C8	H32	1.092164
C8	H33	1.087727
C8	H31	1.092092
C9	C11	1.336330
C9	H34	1.086594
C11	C12	1.499003
C11	C13	1.497952
C12	H37	1.090085
C12	H36	1.093403
C12	H35	1.093557
C13	H38	1.094716
C13	H40	1.094203
C13	H39	1.089803
C14	H42	1.090853
C14	H41	1.092852
C14	C15	1.489654
C15	C17	1.352624
C15	C16	1.431815
C16	H43	1.079112
C16	C18	1.354300
C17	H44	1.078963
C18	C19	1.487200
C19	H46	1.093357
C19	H45	1.090633
C19	C20	1.510783
C20	C22	1.392955
C20	C21	1.391350
C21	C23	1.388754
C21	H47	1.083929
C22	C24	1.387827
C22	H48	1.083774
C23	C25	1.387567
C23	H49	1.082778
C24	C25	1.388903
C24	H50	1.082774
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02732669Eh
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	-1079.75329476	Eh
Nuclear Repulsion	2040.52504162	Eh
Electronic Energy	-3120.27833638	Eh
One Electron Energy	-5520.38265703	Eh
Two Electron Energy	2400.10432064	Eh
Potential Energy	-2154.59653226	Eh
Kinetic Energy	1074.84323750	Eh
Virial Ratio	2.00456816
Dispersion correction	-0.021864109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.19171	-25.74950	0.44221
y	13.96591	-14.57409	-0.60818
z	-7.98635	7.45717	-0.52919
μ [Debye]			2.33717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75329476	Eh
Final Single Point Energy	-1079.77515887
CPCM Dielectric	-0.02732669	Eh
Nuclear Repulsion	2040.52504162	Eh
Dispersion correction	-0.021864109	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License