Resmethrin_RR_CONF609_octanol

Title:	Resmethrin_RR_CONF609_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409335
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_CONF609_octanol
O	1.707060	-1.802180	0.114193
O	1.778835	0.168231	1.169379
O	-1.961570	-0.400081	-1.347043
C	4.709875	0.253459	0.032853
C	3.810496	1.057115	-0.839833
C	3.424621	-0.373800	-0.483550
C	5.976338	-0.332807	-0.543710
C	4.849837	0.640129	1.485036
C	4.133381	1.414616	-2.242076
C	2.242829	-0.602297	0.362891
C	3.248617	1.878635	-3.129669
C	3.664844	2.260655	-4.517057
C	1.792157	2.059334	-2.829338
C	0.483421	-2.132101	0.766814
C	-0.677403	-1.460100	0.117379
C	-1.989635	-1.307149	0.669064
C	-0.723087	-0.892472	-1.109689
C	-2.726324	-0.657176	-0.264711
C	-4.149244	-0.222298	-0.326386
C	-4.770919	-0.094198	1.038629
C	-5.770213	-0.965392	1.456677
C	-4.353541	0.912522	1.907874
C	-6.348172	-0.832558	2.714076
C	-4.926981	1.047580	3.162538
C	-5.928445	0.173987	3.570206
H	3.220767	1.795758	-0.303631
H	3.563812	-1.110967	-1.266116
H	6.305983	-1.184952	0.053916
H	6.781774	0.404790	-0.536533
H	5.853775	-0.682897	-1.568661
H	5.018073	-0.237188	2.112944
H	3.984102	1.171474	1.873439
H	5.713941	1.297097	1.603958
H	5.167603	1.307353	-2.556283
H	3.121290	1.677687	-5.265421
H	3.437375	3.310530	-4.720895
H	4.731650	2.110308	-4.683426
H	1.504699	1.707092	-1.839498
H	1.507958	3.112677	-2.904390
H	1.181013	1.526588	-3.562813
H	0.525874	-1.896241	1.832332
H	0.401245	-3.216643	0.680267
H	-2.326813	-1.635557	1.639758
H	0.006530	-0.756133	-1.892758
H	-4.725921	-0.930563	-0.929546
H	-4.205939	0.736649	-0.850076
H	-6.105826	-1.753799	0.793040
H	-3.574313	1.599417	1.597516
H	-7.128159	-1.517428	3.021938
H	-4.594499	1.838202	3.823356
H	-6.379360	0.281026	4.548579

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	C10	1.337392
O1	C14	1.425501
O2	C10	1.208067
O3	C18	1.349959
O3	C17	1.353745
C4	C5	1.488733
C4	C6	1.520527
C4	C7	1.509987
C4	C8	1.509284
C5	C9	1.482682
C5	H26	1.086686
C5	C6	1.524255
C6	H27	1.084066
C6	C10	1.471498
C7	H28	1.091776
C7	H30	1.090004
C7	H29	1.092167
C8	H31	1.091905
C8	H33	1.091982
C8	H32	1.087512
C9	H34	1.086207
C9	C11	1.336392
C11	C13	1.498041
C11	C12	1.498009
C12	H36	1.093403
C12	H37	1.090118
C12	H35	1.093321
C13	H38	1.089261
C13	H39	1.093587
C13	H40	1.093298
C14	C15	1.490256
C14	H42	1.091089
C14	H41	1.092136
C15	C16	1.431678
C15	C17	1.352769
C16	H43	1.078790
C16	C18	1.355401
C17	H44	1.078947
C18	C19	1.489169
C19	C20	1.505375
C19	H46	1.094095
C19	H45	1.094531
C20	C22	1.394014
C20	C21	1.390083
C21	H47	1.083806
C21	C23	1.390228
C22	H48	1.084132
C22	C24	1.386094
C23	H49	1.082684
C23	C25	1.386457
C24	H50	1.082732
C24	C25	1.390068
C25	H51	1.082587

Solvation input


CPCM Dielectric	-0.02502100Eh
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	-1079.75221450	Eh
Nuclear Repulsion	2075.86775756	Eh
Electronic Energy	-3155.61997207	Eh
One Electron Energy	-5590.90598309	Eh
Two Electron Energy	2435.28601103	Eh
Potential Energy	-2154.60018861	Eh
Kinetic Energy	1074.84797411	Eh
Virial Ratio	2.00456273
Dispersion correction	-0.023091958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64703	-21.50966	0.13737
y	8.48529	-9.05287	-0.56758
z	-8.84045	8.26031	-0.58015
μ [Debye]			2.09230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7522145	Eh
Final Single Point Energy	-1079.77530646
CPCM Dielectric	-0.025021	Eh
Nuclear Repulsion	2075.86775756	Eh
Dispersion correction	-0.023091958	Eh

Report data

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