Resmethrin_RR_CONF34_octanol

Title:	Resmethrin_RR_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405254
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_CONF34_octanol
O	2.074143	-2.001514	0.389547
O	2.210823	-2.103195	-1.835936
O	-2.091664	-2.024967	-0.766378
C	3.922558	0.452738	0.254411
C	2.496637	0.877065	0.257166
C	2.974257	-0.148089	-0.769262
C	4.959007	1.383805	-0.331200
C	4.453986	-0.363460	1.407517
C	2.009793	2.200741	-0.198965
C	2.404258	-1.505513	-0.800501
C	0.768198	2.385127	-0.657772
C	0.270962	3.731407	-1.079401
C	-0.196712	1.237997	-0.785329
C	1.191428	-3.137196	0.415489
C	-0.211289	-2.685501	0.207302
C	-1.111286	-2.192802	1.207498
C	-0.868233	-2.553379	-0.970266
C	-2.237692	-1.809509	0.562181
C	-3.507123	-1.186926	1.020856
C	-3.544970	0.294946	0.730314
C	-4.064522	0.777023	-0.467189
C	-3.018527	1.201514	1.646660
C	-4.059889	2.138483	-0.742506
C	-3.011709	2.561953	1.374634
C	-3.533620	3.035151	0.177550
H	1.900961	0.433471	1.051781
H	3.111707	0.235493	-1.774137
H	4.588134	1.935328	-1.195401
H	5.838782	0.823247	-0.653401
H	5.288054	2.112215	0.412925
H	4.921099	0.300646	2.137924
H	5.217988	-1.068264	1.073074
H	3.683319	-0.924532	1.930470
H	2.685482	3.048265	-0.129408
H	1.031354	4.505394	-0.972459
H	-0.056521	3.719448	-2.122694
H	-0.600432	4.029020	-0.489555
H	-1.172490	1.567901	-1.141107
H	0.169025	0.485514	-1.489246
H	-0.350600	0.728588	0.168211
H	1.318517	-3.567470	1.407230
H	1.495259	-3.884448	-0.317084
H	-0.934708	-2.137868	2.270713
H	-0.607294	-2.791861	-1.989391
H	-3.596572	-1.358087	2.094485
H	-4.358312	-1.684372	0.548688
H	-4.481275	0.085180	-1.189985
H	-2.607921	0.838737	2.582082
H	-4.469856	2.499264	-1.677389
H	-2.600715	3.253590	2.099286
H	-3.533374	4.096702	-0.034654

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	1.438622
O1	C10	1.330867
O2	C10	1.211101
O3	C18	1.353815
O3	C17	1.348174
C4	C7	1.511308
C4	C5	1.487720
C4	C6	1.519268
C4	C8	1.509387
C5	H26	1.087667
C5	C9	1.482292
C5	C6	1.527290
C6	C10	1.472574
C6	H27	1.084344
C7	H30	1.092051
C7	H28	1.090215
C7	H29	1.091807
C8	H31	1.092120
C8	H32	1.091925
C8	H33	1.087294
C9	H34	1.086136
C9	C11	1.336436
C11	C12	1.495822
C11	C13	1.504403
C12	H36	1.093549
C12	H35	1.090270
C12	H37	1.093535
C13	H40	1.091979
C13	H38	1.089751
C13	H39	1.093386
C14	H41	1.088502
C14	H42	1.089661
C14	C15	1.488283
C15	C17	1.354879
C15	C16	1.432878
C16	C18	1.353565
C16	H43	1.079177
C17	H44	1.078693
C18	C19	1.486421
C19	C20	1.510560
C19	H45	1.090860
C19	H46	1.093123
C20	C22	1.392371
C20	C21	1.391526
C21	C23	1.389026
C21	H47	1.083865
C22	C24	1.387386
C22	H48	1.084075
C23	H49	1.082701
C23	C25	1.388336
C24	H50	1.082773
C24	C25	1.388999
C25	H51	1.082553

Solvation input


CPCM Dielectric	-0.02415206Eh
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	-1079.74882226	Eh
Nuclear Repulsion	2236.73181916	Eh
Electronic Energy	-3316.48064142	Eh
One Electron Energy	-5912.65491286	Eh
Two Electron Energy	2596.17427144	Eh
Potential Energy	-2154.61182717	Eh
Kinetic Energy	1074.86300491	Eh
Virial Ratio	2.00454553
Dispersion correction	-0.029549812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17412	-11.51856	-0.34444
y	16.13859	-15.58444	0.55415
z	2.64158	-1.25816	1.38342
μ [Debye]			3.88785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74882226	Eh
Final Single Point Energy	-1079.77837207
CPCM Dielectric	-0.02415206	Eh
Nuclear Repulsion	2236.73181916	Eh
Dispersion correction	-0.029549812	Eh

Report data

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