benalaxyl_CONF27_octanol

Title:	benalaxyl_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380889
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF27_octanol
O	1.956645	1.471814	-1.082733
O	1.777805	0.830727	1.700753
O	3.985294	0.718187	-0.548428
N	0.825779	-0.616639	0.276158
C	2.105991	-0.786455	-0.409385
C	-0.240251	-1.499467	-0.066620
C	-0.960703	-1.268369	-1.248698
C	-0.533637	-2.591813	0.758494
C	0.776504	0.234858	1.331128
C	-0.571364	0.495918	1.973921
C	3.029357	-1.781626	0.273087
C	2.795894	0.552043	-0.646109
C	-1.976862	-2.151891	-1.589125
C	-1.568048	-3.448174	0.382852
C	-1.439446	1.323765	1.060347
C	-0.682541	-0.089405	-2.129447
C	0.178517	-2.873092	2.050496
C	-2.281887	-3.236186	-0.781095
C	-1.017307	2.586415	0.647123
C	-2.656503	0.837604	0.596353
C	-1.797349	3.344335	-0.213162
C	-3.438676	1.594667	-0.265392
C	-3.010509	2.849136	-0.674614
C	2.467607	2.781382	-1.305883
H	1.873591	-1.177495	-1.405433
H	-0.378315	1.031067	2.904488
H	-1.085622	-0.427446	2.238479
H	3.322854	-1.453636	1.269121
H	2.538197	-2.750824	0.355384
H	3.932189	-1.931078	-0.317323
H	-2.545367	-1.980036	-2.494872
H	-1.807357	-4.294010	1.016601
H	0.267354	-0.184389	-2.659786
H	-1.460473	0.009371	-2.885871
H	-0.644795	0.839393	-1.562620
H	1.064591	-2.264596	2.209770
H	-0.486567	-2.707477	2.901112
H	0.490086	-3.917377	2.096465
H	-3.080018	-3.912719	-1.059065
H	-0.071638	2.982897	0.998553
H	-2.994647	-0.144670	0.904316
H	-1.457385	4.324350	-0.523508
H	-4.382986	1.200370	-0.618815
H	-3.618677	3.439876	-1.347745
H	2.869950	3.213556	-0.389034
H	1.623929	3.378992	-1.641039
H	3.238502	2.790107	-2.077164

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	C24	1.423322
O1	C12	1.319454
O2	C9	1.222410
O3	C12	1.204914
N4	C5	1.462104
N4	C6	1.425939
N4	C9	1.356627
C5	C11	1.519453
C5	H25	1.095004
C5	C12	1.524330
C6	C8	1.400039
C6	C7	1.403483
C7	C13	1.388914
C7	C16	1.497681
C8	C14	1.394442
C8	C17	1.501849
C9	C10	1.515943
C10	C15	1.507818
C10	H27	1.089520
C10	H26	1.090691
C11	H30	1.089048
C11	H28	1.088945
C11	H29	1.089659
C13	C18	1.386235
C13	H31	1.083102
C14	C18	1.381766
C14	H32	1.083672
C15	C19	1.394002
C15	C20	1.390277
C16	H34	1.089547
C16	H35	1.088753
C16	H33	1.092054
C17	H37	1.092388
C17	H36	1.086629
C17	H38	1.090743
C18	H39	1.082579
C19	C21	1.386722
C19	H40	1.083970
C20	C22	1.388360
C20	H41	1.083533
C21	C23	1.389215
C21	H42	1.082737
C22	C23	1.387257
C22	H43	1.082635
C23	H44	1.082565
C24	H47	1.090518
C24	H46	1.086858
C24	H45	1.090535

Solvation input


CPCM Dielectric	-0.02957424Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.54833777	Eh
Nuclear Repulsion	2222.12980898	Eh
Electronic Energy	-3278.67814675	Eh
One Electron Energy	-5853.64403821	Eh
Two Electron Energy	2574.96589146	Eh
Potential Energy	-2108.43431860	Eh
Kinetic Energy	1051.88598083	Eh
Virial Ratio	2.00443238
Dispersion correction	-0.031712859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65320	0.36989	-2.28331
y	-3.52978	2.59943	-0.93034
z	-1.94341	0.99779	-0.94562
μ [Debye]			6.71209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54833777	Eh
Final Single Point Energy	-1056.58005063
CPCM Dielectric	-0.02957424	Eh
Nuclear Repulsion	2222.12980898	Eh
Dispersion correction	-0.031712859	Eh

Report data

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