benalaxyl_CONF98_octanol

Title:	benalaxyl_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380867
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_CONF98_octanol
O	2.589380	0.562188	0.964637
O	0.468535	1.621572	-0.691838
O	3.587966	1.252798	-0.907191
N	0.614839	-0.612367	-0.552813
C	1.987745	-0.528470	-1.052178
C	-0.049717	-1.874057	-0.493496
C	-0.569471	-2.407763	-1.681351
C	-0.162169	-2.554456	0.720834
C	-0.066086	0.556567	-0.431721
C	-1.504138	0.478565	0.042880
C	2.739810	-1.845393	-0.898267
C	2.784394	0.555025	-0.341248
C	-1.206247	-3.641341	-1.633690
C	-0.810620	-3.788783	0.727841
C	-2.000795	1.811356	0.519815
C	-0.430904	-1.682445	-2.986640
C	0.360399	-2.002348	2.013073
C	-1.326026	-4.329778	-0.435332
C	-1.583460	2.307323	1.752836
C	-2.871554	2.574360	-0.248469
C	-2.026862	3.539445	2.207644
C	-3.320987	3.808776	0.204668
C	-2.898385	4.295437	1.432911
C	3.279774	1.550981	1.724746
H	1.986084	-0.248104	-2.109627
H	-1.604137	-0.265413	0.835200
H	-2.120609	0.111839	-0.783778
H	2.293424	-2.635527	-1.499818
H	3.764431	-1.717565	-1.247431
H	2.773837	-2.180818	0.138063
H	-1.613554	-4.066387	-2.542898
H	-0.908893	-4.328486	1.662373
H	-1.059346	-2.138848	-3.750574
H	-0.713334	-0.630593	-2.919086
H	0.596158	-1.715247	-3.358636
H	-0.461088	-1.772372	2.695296
H	0.991383	-2.735003	2.518479
H	0.945353	-1.096618	1.883318
H	-1.824477	-5.290390	-0.411175
H	-0.906096	1.724112	2.366776
H	-3.205454	2.202509	-1.210067
H	-1.692749	3.910913	3.168061
H	-4.000858	4.390146	-0.404999
H	-3.247054	5.256960	1.787300
H	3.014266	2.557505	1.401063
H	4.360715	1.424314	1.663096
H	2.961813	1.412784	2.754441

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	C12	1.320385
O1	C24	1.425525
O2	C9	1.219720
O3	C12	1.205366
N4	C9	1.358208
N4	C5	1.463310
N4	C6	1.427240
C5	C12	1.521194
C5	H25	1.093986
C5	C11	1.524328
C6	C8	1.396490
C6	C7	1.402136
C7	C13	1.389054
C7	C16	1.499689
C8	C17	1.499261
C8	C14	1.394310
C9	C10	1.516352
C10	C15	1.500156
C10	H27	1.094481
C10	H26	1.091455
C11	H28	1.088777
C11	H29	1.090002
C11	H30	1.089792
C13	H31	1.083154
C13	C18	1.387211
C14	C18	1.382494
C14	H32	1.083645
C15	C20	1.389481
C15	C19	1.393016
C16	H35	1.092846
C16	H33	1.089421
C16	H34	1.091202
C17	H36	1.092318
C17	H38	1.085981
C17	H37	1.091036
C18	H39	1.082503
C19	H40	1.084380
C19	C21	1.386211
C20	H41	1.083713
C20	C22	1.389642
C21	C23	1.389708
C21	H42	1.082599
C22	C23	1.387088
C22	H43	1.082548
C23	H44	1.082445
C24	H45	1.090117
C24	H46	1.090082
C24	H47	1.086494

Solvation input


CPCM Dielectric	-0.03448855Eh
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	-1056.54878878	Eh
Nuclear Repulsion	2133.94360790	Eh
Electronic Energy	-3190.49239668	Eh
One Electron Energy	-5677.63079768	Eh
Two Electron Energy	2487.13840100	Eh
Potential Energy	-2108.43322825	Eh
Kinetic Energy	1051.88443947	Eh
Virial Ratio	2.00443428
Dispersion correction	-0.027160916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47345	-1.46893	-0.99548
y	-7.32215	4.93602	-2.38613
z	2.55876	-1.60942	0.94933
μ [Debye]			7.00071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54878878	Eh
Final Single Point Energy	-1056.5759497
CPCM Dielectric	-0.03448855	Eh
Nuclear Repulsion	2133.9436079	Eh
Dispersion correction	-0.027160916	Eh

Report data

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