Resmethrin_RR_CONF52_octanol

Title:	Resmethrin_RR_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445319
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_CONF52_octanol
O	1.471802	-2.292302	-1.183007
O	1.911171	-1.824948	0.956599
O	-2.210659	-3.241448	1.247706
C	3.516986	0.594224	-0.241110
C	2.134363	1.055787	0.100411
C	2.317867	-0.186279	-0.746892
C	4.287721	1.346484	-1.298182
C	4.392644	0.050604	0.860229
C	1.505292	2.255592	-0.506138
C	1.903062	-1.493264	-0.204620
C	1.430013	3.455252	0.076458
C	0.727564	4.599916	-0.587347
C	2.015038	3.759730	1.420883
C	0.807345	-3.505019	-0.814760
C	-0.491290	-3.207175	-0.151259
C	-1.398767	-2.156994	-0.500835
C	-1.037630	-3.827164	0.918151
C	-2.416992	-2.217200	0.389860
C	-3.634330	-1.381500	0.585425
C	-3.384135	0.062207	0.228235
C	-4.131290	0.699402	-0.754983
C	-2.390895	0.785952	0.888065
C	-3.893993	2.031485	-1.076864
C	-2.152380	2.113491	0.570742
C	-2.902847	2.741526	-0.417070
H	1.843170	0.849028	1.126707
H	2.114080	-0.062691	-1.805256
H	5.070712	0.716691	-1.725399
H	4.770290	2.226177	-0.866231
H	3.655150	1.688297	-2.117393
H	5.070627	-0.718816	0.484626
H	3.827651	-0.374321	1.686556
H	5.007679	0.856761	1.266074
H	1.060575	2.131458	-1.489531
H	1.409962	5.437983	-0.753880
H	0.298247	4.319506	-1.549235
H	-0.078942	4.984183	0.043375
H	1.237174	4.066833	2.125515
H	2.550379	2.918832	1.859278
H	2.714626	4.597339	1.354536
H	1.442200	-4.132677	-0.185646
H	0.660009	-4.025901	-1.761042
H	-1.289476	-1.436125	-1.296166
H	-0.713828	-4.652429	1.533336
H	-3.950644	-1.455304	1.629919
H	-4.464936	-1.770655	-0.010726
H	-4.907905	0.152000	-1.276418
H	-1.794168	0.304585	1.654523
H	-4.487384	2.511600	-1.844727
H	-1.379017	2.660033	1.095243
H	-2.716055	3.778335	-0.666719

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	1.431011
O1	C10	1.334799
O2	C10	1.207688
O3	C18	1.351872
O3	C17	1.351912
C4	C6	1.517527
C4	C8	1.508392
C4	C7	1.509082
C4	C5	1.497105
C5	C9	1.484306
C5	H26	1.086658
C5	C6	1.514703
C6	C10	1.474562
C6	H27	1.084867
C7	H30	1.089995
C7	H29	1.092389
C7	H28	1.091892
C8	H33	1.092185
C8	H32	1.087472
C8	H31	1.092129
C9	C11	1.335765
C9	H34	1.086390
C11	C13	1.497478
C11	C12	1.498108
C12	H36	1.090033
C12	H37	1.093583
C12	H35	1.093507
C13	H38	1.093568
C13	H40	1.093350
C13	H39	1.088986
C14	H41	1.092145
C14	C15	1.488421
C14	H42	1.090172
C15	C16	1.431292
C15	C17	1.351485
C16	C18	1.354158
C16	H43	1.078957
C17	H44	1.079056
C18	C19	1.489480
C19	H45	1.093832
C19	H46	1.093958
C19	C20	1.508135
C20	C22	1.394886
C20	C21	1.389596
C21	H47	1.083824
C21	C23	1.390814
C22	H48	1.084092
C22	C24	1.385620
C23	C25	1.386310
C23	H49	1.082699
C24	C25	1.390468
C24	H50	1.082543
C25	H51	1.082677

Solvation input


CPCM Dielectric	-0.02564636Eh
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	-1079.75034735	Eh
Nuclear Repulsion	2196.33300738	Eh
Electronic Energy	-3276.08335473	Eh
One Electron Energy	-5832.13253750	Eh
Two Electron Energy	2556.04918277	Eh
Potential Energy	-2154.61525919	Eh
Kinetic Energy	1074.86491184	Eh
Virial Ratio	2.00454516
Dispersion correction	-0.026535236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75706	-15.78571	-0.02865
y	23.94950	-23.28037	0.66914
z	-1.35887	0.49923	-0.85964
μ [Debye]			2.76992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75034735	Eh
Final Single Point Energy	-1079.77688259
CPCM Dielectric	-0.02564636	Eh
Nuclear Repulsion	2196.33300738	Eh
Dispersion correction	-0.026535236	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License