Resmethrin_RR_CONF677_octanol

Title:	Resmethrin_RR_CONF677_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416136
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_CONF677_octanol
O	1.835401	-2.186503	-0.197118
O	1.794351	-0.547865	1.322694
O	-2.099154	-0.887413	-0.890410
C	4.527631	0.300715	0.057288
C	3.432574	1.060588	-0.616012
C	3.341935	-0.460882	-0.504449
C	5.836138	0.071855	-0.662571
C	4.708642	0.469425	1.546355
C	3.564790	1.687986	-1.944186
C	2.266603	-1.032281	0.322150
C	2.730197	2.592675	-2.467456
C	2.988657	3.183210	-3.820673
C	1.496484	3.105580	-1.787246
C	0.726221	-2.827510	0.425486
C	-0.565305	-2.187610	0.047920
C	-1.859178	-2.557975	0.536725
C	-0.776679	-1.169760	-0.817256
C	-2.749999	-1.734836	-0.065978
C	-4.222669	-1.576290	0.058902
C	-4.593295	-0.372322	0.892818
C	-4.887764	-0.517291	2.245224
C	-4.614946	0.903693	0.335557
C	-5.199536	0.587303	3.026318
C	-4.922879	2.010377	1.114905
C	-5.216117	1.855844	2.463391
H	2.773389	1.574151	0.075681
H	3.546391	-1.011538	-1.415616
H	6.473178	0.956406	-0.596034
H	5.710236	-0.169171	-1.717694
H	6.377340	-0.758496	-0.204788
H	5.081642	-0.449139	2.004121
H	3.795323	0.755344	2.062497
H	5.447387	1.251446	1.734668
H	4.416858	1.383602	-2.544313
H	2.169481	2.959729	-4.509608
H	3.056419	4.273469	-3.768189
H	3.912402	2.811819	-4.264660
H	1.634264	4.138466	-1.457028
H	0.655220	3.115770	-2.483703
H	1.193830	2.519029	-0.922008
H	0.845466	-2.853767	1.511394
H	0.759455	-3.859845	0.073911
H	-2.089274	-3.333287	1.251094
H	-0.126079	-0.571209	-1.436144
H	-4.621827	-2.481922	0.517164
H	-4.673943	-1.498566	-0.934058
H	-4.876691	-1.504499	2.692557
H	-4.395545	1.035982	-0.717380
H	-5.431175	0.455345	4.075686
H	-4.936502	2.995875	0.666954
H	-5.459766	2.718250	3.070575

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	1.337087
O1	C14	1.424362
O2	C10	1.207795
O3	C17	1.354257
O3	C18	1.349597
C4	C8	1.509486
C4	C6	1.517054
C4	C7	1.510882
C4	C5	1.493282
C5	C9	1.474841
C5	H26	1.084763
C5	C6	1.528245
C6	H27	1.084089
C6	C10	1.471768
C7	H28	1.092098
C7	H29	1.089601
C7	H30	1.091764
C8	H32	1.087338
C8	H31	1.091988
C8	H33	1.092137
C9	H34	1.085736
C9	C11	1.337467
C11	C12	1.498909
C11	C13	1.499268
C12	H36	1.093623
C12	H35	1.093446
C12	H37	1.090120
C13	H40	1.088246
C13	H38	1.093106
C13	H39	1.092191
C14	H41	1.092751
C14	C15	1.489989
C14	H42	1.091066
C15	C17	1.352489
C15	C16	1.431855
C16	H43	1.079063
C16	C18	1.354389
C17	H44	1.079151
C18	C19	1.486435
C19	H46	1.093462
C19	H45	1.090642
C19	C20	1.510734
C20	C22	1.392560
C20	C21	1.391664
C21	C23	1.388322
C21	H47	1.083886
C22	C24	1.388148
C22	H48	1.083657
C23	C25	1.387933
C23	H49	1.082702
C24	C25	1.388626
C24	H50	1.082614
C25	H51	1.082489

Solvation input


CPCM Dielectric	-0.02722026Eh
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	-1079.75312687	Eh
Nuclear Repulsion	2083.26971009	Eh
Electronic Energy	-3163.02283696	Eh
One Electron Energy	-5605.95259375	Eh
Two Electron Energy	2442.92975679	Eh
Potential Energy	-2154.61092544	Eh
Kinetic Energy	1074.85779858	Eh
Virial Ratio	2.00455440
Dispersion correction	-0.022272154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09230	-19.87103	0.22127
y	13.69593	-14.18202	-0.48609
z	-6.86506	6.21695	-0.64811
μ [Debye]			2.13464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75312687	Eh
Final Single Point Energy	-1079.77539902
CPCM Dielectric	-0.02722026	Eh
Nuclear Repulsion	2083.26971009	Eh
Dispersion correction	-0.022272154	Eh

Report data

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