Resmethrin_RR_CONF905_octanol

Title:	Resmethrin_RR_CONF905_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409270
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_CONF905_octanol
O	1.205173	-0.661201	0.101704
O	2.896218	-0.142335	1.460013
O	-2.739701	-1.613431	-0.581405
C	4.548595	-0.342414	-1.211540
C	4.292228	1.098520	-0.887393
C	3.133099	0.119757	-0.911681
C	4.815019	-0.747995	-2.641279
C	5.318490	-1.171513	-0.213539
C	4.360834	2.172468	-1.897469
C	2.441917	-0.228340	0.343370
C	5.031171	3.318090	-1.744472
C	5.043061	4.359502	-2.820678
C	5.808727	3.650048	-0.497788
C	0.399101	-1.022097	1.220545
C	-0.959781	-1.344952	0.713624
C	-2.049847	-1.824665	1.506888
C	-1.439292	-1.238112	-0.546660
C	-3.103694	-1.969279	0.668409
C	-4.520331	-2.364724	0.892306
C	-5.413744	-1.164136	1.101251
C	-5.825265	-0.383766	0.023101
C	-5.812845	-0.798300	2.383009
C	-6.614616	0.739576	0.224961
C	-6.605549	0.323291	2.587482
C	-7.007232	1.097742	1.508106
H	4.605734	1.383159	0.112173
H	2.482286	0.173193	-1.777832
H	4.623320	-1.814373	-2.776219
H	5.859260	-0.565274	-2.903933
H	4.194962	-0.212313	-3.359313
H	4.994541	-2.214457	-0.230921
H	5.229674	-0.808189	0.807756
H	6.379518	-1.154921	-0.471668
H	3.823447	2.007573	-2.826550
H	4.652091	5.311426	-2.450514
H	6.062821	4.559175	-3.161710
H	4.450197	4.066364	-3.687384
H	6.372456	4.575110	-0.619239
H	5.154696	3.787155	0.366502
H	6.524133	2.868921	-0.235308
H	0.351416	-0.198468	1.938487
H	0.833028	-1.881507	1.739736
H	-2.044234	-2.027999	2.566640
H	-1.002434	-0.934342	-1.484377
H	-4.559727	-3.009971	1.770792
H	-4.877257	-2.958948	0.047135
H	-5.530325	-0.655481	-0.983776
H	-5.501971	-1.397347	3.231182
H	-6.926366	1.336094	-0.623160
H	-6.909019	0.591017	3.591793
H	-7.625236	1.972621	1.664770

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	1.332406
O1	C14	1.425413
O2	C10	1.208585
O3	C17	1.353933
O3	C18	1.349501
C4	C5	1.499028
C4	C6	1.518929
C4	C7	1.509845
C4	C8	1.508691
C5	H26	1.085559
C5	C9	1.475915
C5	C6	1.517283
C6	C10	1.474468
C6	H27	1.084726
C7	H28	1.091842
C7	H29	1.092160
C7	H30	1.089495
C8	H32	1.087629
C8	H33	1.092102
C8	H31	1.092235
C9	C11	1.336117
C9	H34	1.085894
C11	C13	1.506323
C11	C12	1.497631
C12	H35	1.093635
C12	H36	1.093656
C12	H37	1.090228
C13	H38	1.090083
C13	H40	1.091266
C13	H39	1.092498
C14	H41	1.093654
C14	H42	1.093818
C14	C15	1.485855
C15	C17	1.352650
C15	C16	1.430956
C16	H43	1.079097
C16	C18	1.354457
C17	H44	1.078162
C18	C19	1.487739
C19	C20	1.511045
C19	H46	1.093075
C19	H45	1.090703
C20	C21	1.393102
C20	C22	1.391410
C21	H47	1.083799
C21	C23	1.387703
C22	C24	1.388580
C22	H48	1.083927
C23	C25	1.388845
C23	H49	1.082742
C24	C25	1.387867
C24	H50	1.082780
C25	H51	1.082537

Solvation input


CPCM Dielectric	-0.02522795Eh
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	-1079.75300763	Eh
Nuclear Repulsion	1991.15544330	Eh
Electronic Energy	-3070.90845093	Eh
One Electron Energy	-5421.20415334	Eh
Two Electron Energy	2350.29570241	Eh
Potential Energy	-2154.60266836	Eh
Kinetic Energy	1074.84966073	Eh
Virial Ratio	2.00456189
Dispersion correction	-0.021032652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.41601	-29.51991	-0.10389
y	11.85564	-11.97058	-0.11493
z	-9.38685	8.88131	-0.50554
μ [Debye]			1.34397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75300763	Eh
Final Single Point Energy	-1079.77404028
CPCM Dielectric	-0.02522795	Eh
Nuclear Repulsion	1991.1554433	Eh
Dispersion correction	-0.021032652	Eh

Report data

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