Resmethrin_RR_CONF745_octanol

Title:	Resmethrin_RR_CONF745_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416116
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_CONF745_octanol
O	1.896431	-2.098317	-0.255766
O	1.955127	-0.536634	1.343884
O	-2.110463	-0.967787	-0.760928
C	4.623541	0.309519	-0.097741
C	3.507767	1.189751	-0.540666
C	3.335768	-0.323388	-0.602471
C	5.820756	0.119245	-0.998135
C	4.980775	0.263605	1.367722
C	3.536209	1.982149	-1.793382
C	2.346135	-0.959729	0.281936
C	2.466168	2.555027	-2.351883
C	2.582372	3.372615	-3.601534
C	1.079811	2.435166	-1.796995
C	0.850097	-2.791006	0.418323
C	-0.481692	-2.196044	0.114363
C	-1.730778	-2.589402	0.693210
C	-0.777961	-1.210522	-0.763622
C	-2.682335	-1.811255	0.124658
C	-4.149055	-1.701148	0.328957
C	-4.540737	-0.392817	0.976197
C	-5.282443	0.556690	0.282913
C	-4.151220	-0.115191	2.284985
C	-5.634383	1.759401	0.884734
C	-4.500022	1.083371	2.888090
C	-5.244794	2.025887	2.188798
H	2.951879	1.642842	0.275519
H	3.406750	-0.768965	-1.588144
H	6.336463	-0.811435	-0.753667
H	6.535536	0.934578	-0.867332
H	5.554986	0.075669	-2.054298
H	4.146072	0.505092	2.021584
H	5.773604	0.986116	1.572075
H	5.357265	-0.722021	1.649287
H	4.500528	2.115834	-2.274802
H	1.962182	2.958203	-4.400912
H	2.229333	4.394437	-3.437489
H	3.608540	3.426869	-3.965347
H	0.693545	3.414997	-1.502633
H	0.394032	2.054432	-2.558547
H	1.012075	1.778395	-0.930765
H	1.026730	-2.823344	1.495857
H	0.904010	-3.817538	0.052802
H	-1.892900	-3.350000	1.441314
H	-0.183938	-0.614026	-1.438688
H	-4.461658	-2.538106	0.956443
H	-4.672074	-1.812398	-0.624742
H	-5.592046	0.355733	-0.736103
H	-3.568771	-0.844170	2.837217
H	-6.214138	2.487623	0.331697
H	-4.191565	1.282398	3.906730
H	-5.518552	2.961485	2.659600

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	1.337064
O1	C14	1.424440
O2	C10	1.208152
O3	C17	1.354433
O3	C18	1.350088
C4	C8	1.509075
C4	C6	1.521080
C4	C7	1.510045
C4	C5	1.488604
C5	C9	1.482566
C5	H26	1.086490
C5	C6	1.524137
C6	H27	1.084033
C6	C10	1.471896
C7	H30	1.089960
C7	H28	1.091734
C7	H29	1.092148
C8	H31	1.087465
C8	H33	1.092008
C8	H32	1.091952
C9	H34	1.086070
C9	C11	1.336076
C11	C13	1.498083
C11	C12	1.497859
C12	H37	1.090103
C12	H35	1.093333
C12	H36	1.093466
C13	H40	1.089170
C13	H38	1.093581
C13	H39	1.093258
C14	C15	1.489978
C14	H42	1.091000
C14	H41	1.092394
C15	C17	1.352733
C15	C16	1.431786
C16	H43	1.079098
C16	C18	1.354336
C17	H44	1.079067
C18	C19	1.484968
C19	H45	1.091768
C19	H46	1.093374
C19	C20	1.511312
C20	C22	1.393458
C20	C21	1.390084
C21	C23	1.390167
C21	H47	1.083804
C22	C24	1.386344
C22	H48	1.084259
C23	H49	1.082716
C23	C25	1.386859
C24	H50	1.082767
C24	C25	1.389975
C25	H51	1.082563

Solvation input


CPCM Dielectric	-0.02663773Eh
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	-1079.75285142	Eh
Nuclear Repulsion	2094.37692665	Eh
Electronic Energy	-3174.12977807	Eh
One Electron Energy	-5628.11756845	Eh
Two Electron Energy	2453.98779038	Eh
Potential Energy	-2154.60452748	Eh
Kinetic Energy	1074.85167606	Eh
Virial Ratio	2.00455986
Dispersion correction	-0.023041364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91594	-18.78701	0.12892
y	12.50565	-13.03562	-0.52998
z	-7.48877	6.79545	-0.69331
μ [Debye]			2.24223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75285142	Eh
Final Single Point Energy	-1079.77589279
CPCM Dielectric	-0.02663773	Eh
Nuclear Repulsion	2094.37692665	Eh
Dispersion correction	-0.023041364	Eh

Report data

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