Resmethrin_RR_CONF41_octanol

Title:	Resmethrin_RR_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445346
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_CONF41_octanol
O	1.858519	-2.231794	0.348771
O	1.433762	-1.565519	-1.743091
O	-2.440523	-2.684378	-0.338190
C	1.317205	1.156965	-0.094192
C	2.447435	1.152950	-1.086255
C	2.294006	-0.009509	-0.141222
C	1.400749	2.047683	1.120451
C	-0.092777	0.997165	-0.609338
C	3.618400	2.047357	-0.946995
C	1.828434	-1.323106	-0.627596
C	3.997050	2.990660	-1.814999
C	5.216989	3.824295	-1.562442
C	3.271374	3.312989	-3.085402
C	1.106149	-3.440848	0.150878
C	-0.345375	-3.131255	0.232424
C	-1.042015	-2.617343	1.374149
C	-1.249304	-3.142502	-0.773849
C	-2.307484	-2.359450	0.969690
C	-3.468527	-1.715211	1.640444
C	-3.444723	-0.218346	1.432668
C	-2.851339	0.612804	2.378722
C	-3.956540	0.349320	0.268997
C	-2.771147	1.982844	2.169283
C	-3.877421	1.719161	0.056789
C	-3.283708	2.540569	1.006067
H	2.135449	0.944291	-2.104655
H	2.979882	-0.055228	0.698893
H	0.743607	1.678744	1.910896
H	1.079497	3.061995	0.873052
H	2.407518	2.111502	1.532196
H	-0.518599	1.979923	-0.821732
H	-0.731852	0.517676	0.136129
H	-0.153148	0.414907	-1.526842
H	4.218385	1.914844	-0.050829
H	4.961021	4.885533	-1.498046
H	5.724731	3.545431	-0.638944
H	5.934805	3.730845	-2.382068
H	2.998015	4.371233	-3.109724
H	3.912198	3.142775	-3.954832
H	2.359022	2.736822	-3.226559
H	1.424013	-4.096131	0.960732
H	1.366856	-3.921258	-0.793247
H	-0.641952	-2.448823	2.362251
H	-1.189812	-3.440552	-1.809116
H	-3.424256	-1.942940	2.706316
H	-4.402250	-2.138594	1.263001
H	-2.446291	0.184837	3.288610
H	-4.423603	-0.282177	-0.477978
H	-2.309070	2.614939	2.917233
H	-4.282353	2.146091	-0.852093
H	-3.222686	3.608723	0.841114

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	1.437718
O1	C10	1.334133
O2	C10	1.207832
O3	C17	1.348584
O3	C18	1.354189
C4	C5	1.503870
C4	C6	1.522174
C4	C7	1.508548
C4	C8	1.509623
C5	C9	1.480039
C5	H26	1.085363
C5	C6	1.505968
C6	C10	1.476094
C6	H27	1.085500
C7	H28	1.092133
C7	H30	1.089583
C7	H29	1.092354
C8	H31	1.091901
C8	H33	1.088339
C8	H32	1.092725
C9	C11	1.336648
C9	H34	1.086580
C11	C12	1.498994
C11	C13	1.498141
C12	H35	1.093569
C12	H36	1.090145
C12	H37	1.093517
C13	H39	1.093406
C13	H38	1.093251
C13	H40	1.088246
C14	H41	1.089173
C14	H42	1.090933
C14	C15	1.486412
C15	C17	1.352701
C15	C16	1.432812
C16	H43	1.079257
C16	C18	1.353332
C17	H44	1.078958
C18	C19	1.487607
C19	H46	1.092499
C19	H45	1.090827
C19	C20	1.511404
C20	C22	1.392240
C20	C21	1.392097
C21	H47	1.084028
C21	C23	1.388274
C22	C24	1.388437
C22	H48	1.083932
C23	H49	1.082815
C23	C25	1.388109
C24	H50	1.082731
C24	C25	1.388645
C25	H51	1.082537

Solvation input


CPCM Dielectric	-0.02558065Eh
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	-1079.75265367	Eh
Nuclear Repulsion	2191.89434272	Eh
Electronic Energy	-3271.64699639	Eh
One Electron Energy	-5823.33287225	Eh
Two Electron Energy	2551.68587586	Eh
Potential Energy	-2154.61251267	Eh
Kinetic Energy	1074.85985900	Eh
Virial Ratio	2.00455203
Dispersion correction	-0.027147695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47761	-13.52992	-0.05230
y	23.37882	-22.94531	0.43352
z	-3.05990	4.16740	1.10751
μ [Debye]			3.02596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75265367	Eh
Final Single Point Energy	-1079.77980136
CPCM Dielectric	-0.02558065	Eh
Nuclear Repulsion	2191.89434272	Eh
Dispersion correction	-0.027147695	Eh

Report data

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