Resmethrin_RR_CONF616_octanol

Title:	Resmethrin_RR_CONF616_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409332
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_CONF616_octanol
O	1.402417	-2.009882	-0.835093
O	2.238951	-1.245181	1.091352
O	-2.159874	-1.905448	1.743049
C	4.202596	0.150045	-0.980356
C	3.291710	1.142357	-0.319501
C	2.703325	-0.097282	-0.957471
C	4.800908	0.472321	-2.328462
C	5.123712	-0.667643	-0.109158
C	2.995878	2.467209	-0.901765
C	2.108318	-1.147910	-0.106711
C	3.079941	3.646249	-0.276536
C	2.728807	4.918398	-0.988983
C	3.515214	3.830585	1.145316
C	0.745509	-3.090269	-0.149321
C	-0.575943	-2.674321	0.393197
C	-1.832593	-2.698503	-0.294209
C	-0.845476	-2.180512	1.625695
C	-2.758932	-2.225755	0.571825
C	-4.218401	-1.976751	0.454763
C	-4.543577	-0.503340	0.374511
C	-4.263378	0.211179	-0.788215
C	-5.106047	0.167865	1.454358
C	-4.544587	1.566223	-0.871789
C	-5.388119	1.526523	1.374355
C	-5.109060	2.229138	0.211428
H	3.319582	1.103344	0.764126
H	2.209015	0.035057	-1.914224
H	4.104338	0.981889	-2.993271
H	5.123610	-0.441320	-2.831793
H	5.678237	1.112646	-2.213708
H	4.739690	-0.821707	0.897300
H	6.086037	-0.160284	-0.014141
H	5.313892	-1.648398	-0.551033
H	2.670201	2.471635	-1.938175
H	2.404430	4.742513	-2.014782
H	1.926905	5.450664	-0.469795
H	3.582055	5.601577	-1.018079
H	3.811065	2.907479	1.640036
H	4.364501	4.517065	1.197854
H	2.717412	4.285330	1.738874
H	1.390237	-3.494624	0.631347
H	0.618564	-3.860482	-0.908539
H	-2.014782	-3.035372	-1.303192
H	-0.229470	-1.989521	2.490419
H	-4.745572	-2.428061	1.299397
H	-4.570876	-2.486189	-0.443970
H	-3.822694	-0.299534	-1.637116
H	-5.331245	-0.374507	2.365284
H	-4.325373	2.106047	-1.784452
H	-5.828345	2.034997	2.222897
H	-5.330823	3.286749	0.146593

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	1.438418
O1	C10	1.331102
O2	C10	1.209083
O3	C17	1.347989
O3	C18	1.353969
C4	C7	1.509712
C4	C6	1.519707
C4	C8	1.508660
C4	C5	1.500375
C5	H26	1.084687
C5	C9	1.477085
C5	C6	1.513244
C6	H27	1.085003
C6	C10	1.477039
C7	H29	1.091888
C7	H28	1.089422
C7	H30	1.092195
C8	H33	1.092384
C8	H31	1.088194
C8	H32	1.092021
C9	H34	1.086384
C9	C11	1.337204
C11	C13	1.498368
C11	C12	1.499746
C12	H36	1.093577
C12	H35	1.090147
C12	H37	1.093441
C13	H39	1.093299
C13	H38	1.088302
C13	H40	1.093431
C14	C15	1.487808
C14	H42	1.088924
C14	H41	1.090238
C15	C17	1.354823
C15	C16	1.432578
C16	H43	1.079222
C16	C18	1.353370
C17	H44	1.078744
C18	C19	1.485179
C19	C20	1.511000
C19	H45	1.093159
C19	H46	1.091552
C20	C22	1.390309
C20	C21	1.393191
C21	H47	1.084280
C21	C23	1.386437
C22	H48	1.083821
C22	C24	1.389934
C23	H49	1.082783
C23	C25	1.389764
C24	H50	1.082760
C24	C25	1.387062
C25	H51	1.082554

Solvation input


CPCM Dielectric	-0.02554474Eh
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	-1079.75503281	Eh
Nuclear Repulsion	2065.93085161	Eh
Electronic Energy	-3145.68588442	Eh
One Electron Energy	-5571.35936809	Eh
Two Electron Energy	2425.67348367	Eh
Potential Energy	-2154.60804737	Eh
Kinetic Energy	1074.85301456	Eh
Virial Ratio	2.00456064
Dispersion correction	-0.021612683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.33307	-22.40691	-0.07384
y	18.45091	-18.49709	-0.04618
z	-6.75582	5.69869	-1.05713
μ [Debye]			2.69611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75503281	Eh
Final Single Point Energy	-1079.77664549
CPCM Dielectric	-0.02554474	Eh
Nuclear Repulsion	2065.93085161	Eh
Dispersion correction	-0.021612683	Eh

Report data

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