benalaxyl_CONF95_octanol

Title:	benalaxyl_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380869
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_CONF95_octanol
O	2.835744	0.446122	0.876324
O	0.515065	1.654893	-0.385916
O	3.569087	1.306044	-1.047119
N	0.648608	-0.582470	-0.461220
C	1.947008	-0.459845	-1.124364
C	-0.015348	-1.844808	-0.412431
C	-0.696440	-2.278704	-1.559689
C	0.020627	-2.617446	0.748817
C	0.000921	0.572719	-0.159542
C	-1.362783	0.447376	0.493806
C	2.697439	-1.785942	-1.176816
C	2.843354	0.559964	-0.439333
C	-1.339918	-3.508322	-1.526691
C	-0.638184	-3.847172	0.742407
C	-2.030002	1.779379	0.660914
C	-0.735942	-1.439022	-2.801469
C	0.720395	-2.178206	1.999639
C	-1.308817	-4.291359	-0.381327
C	-1.662479	2.632258	1.698321
C	-3.017162	2.192013	-0.226997
C	-2.268878	3.870701	1.844560
C	-3.627038	3.431972	-0.084734
C	-3.252840	4.275624	0.950933
C	3.648611	1.352166	1.617390
H	1.811739	-0.093617	-2.146352
H	-1.231793	-0.039338	1.465335
H	-1.997006	-0.226956	-0.085886
H	3.664864	-1.632142	-1.654765
H	2.871569	-2.198796	-0.183444
H	2.163162	-2.527615	-1.768253
H	-1.870945	-3.856782	-2.404039
H	-0.620100	-4.460315	1.635700
H	-1.033478	-0.408359	-2.603329
H	0.234969	-1.400398	-3.298766
H	-1.443219	-1.846214	-3.521673
H	1.283564	-1.258629	1.872581
H	0.003937	-2.020805	2.808526
H	1.414752	-2.947014	2.342008
H	-1.812808	-5.249262	-0.367685
H	-0.897857	2.324694	2.401999
H	-3.317097	1.538807	-1.038448
H	-1.973282	4.522305	2.656959
H	-4.394335	3.737291	-0.784658
H	-3.726489	5.242310	1.064323
H	3.475511	1.122511	2.665078
H	3.366260	2.387871	1.427623
H	4.706837	1.219513	1.392744

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	1.425078
O1	C12	1.320595
O2	C9	1.219299
O3	C12	1.205291
N4	C9	1.358297
N4	C5	1.463092
N4	C6	1.427135
C5	C12	1.520761
C5	H25	1.094020
C5	C11	1.524609
C6	C8	1.395264
C6	C7	1.402980
C7	C13	1.388205
C7	C16	1.499548
C8	C17	1.499054
C8	C14	1.395098
C9	C10	1.517321
C10	C15	1.499112
C10	H27	1.092248
C10	H26	1.094494
C11	H29	1.089751
C11	H30	1.088728
C11	H28	1.089955
C13	C18	1.387794
C13	H31	1.083122
C14	H32	1.083625
C14	C18	1.381966
C15	C20	1.390373
C15	C19	1.392368
C16	H33	1.090896
C16	H35	1.088458
C16	H34	1.091542
C17	H36	1.085783
C17	H38	1.091061
C17	H37	1.091964
C18	H39	1.082484
C19	H40	1.083700
C19	C21	1.386667
C20	H41	1.084017
C20	C22	1.389131
C21	C23	1.389501
C21	H42	1.082570
C22	C23	1.387220
C22	H43	1.082524
C23	H44	1.082443
C24	H45	1.086442
C24	H47	1.089911
C24	H46	1.090146

Solvation input


CPCM Dielectric	-0.03416821Eh
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	-1056.54888675	Eh
Nuclear Repulsion	2127.89907943	Eh
Electronic Energy	-3184.44796618	Eh
One Electron Energy	-5665.56172689	Eh
Two Electron Energy	2481.11376072	Eh
Potential Energy	-2108.44158356	Eh
Kinetic Energy	1051.89269682	Eh
Virial Ratio	2.00442649
Dispersion correction	-0.026904130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77992	-1.61512	-0.83520
y	-7.56074	5.09047	-2.47027
z	1.95531	-1.01314	0.94217
μ [Debye]			7.04747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54888675	Eh
Final Single Point Energy	-1056.57579088
CPCM Dielectric	-0.03416821	Eh
Nuclear Repulsion	2127.89907943	Eh
Dispersion correction	-0.026904130	Eh

Report data

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