piperalin_CONF184_octanol

Title:	piperalin_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435150
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
piperalin_CONF184_octanol
Cl	4.816573	-1.995067	1.771029
Cl	5.446224	-0.399118	-0.863142
O	-1.094828	-1.124605	-0.115104
O	-0.477797	-1.874706	1.895544
N	-3.490255	1.488263	-0.528458
C	-4.916150	1.806697	-0.558673
C	-5.286764	2.557881	0.721235
C	-2.636525	2.657938	-0.426004
C	-4.428525	3.802595	0.918963
C	-2.949872	3.441316	0.840512
C	-3.077923	0.516561	-1.522015
C	-5.378781	2.570096	-1.805028
C	-3.276950	-0.922370	-1.050319
C	-2.491957	-1.284597	0.188714
C	-0.205175	-1.431303	0.805823
C	1.187477	-1.167328	0.353553
C	2.229305	-1.629384	1.149264
C	1.472138	-0.468436	-0.816376
C	3.542288	-1.402536	0.777768
C	2.784627	-0.231700	-1.181495
C	3.822713	-0.698304	-0.389691
H	-5.454622	0.853429	-0.548649
H	-5.151239	1.887726	1.575669
H	-6.347118	2.822329	0.695758
H	-2.710225	3.326620	-1.300028
H	-1.597917	2.319615	-0.390217
H	-4.657091	4.266461	1.881780
H	-4.666265	4.551737	0.156902
H	-2.329047	4.339994	0.874417
H	-2.676663	2.832944	1.708526
H	-3.599948	0.641087	-2.480232
H	-2.022752	0.676160	-1.752847
H	-5.129001	2.040898	-2.725855
H	-6.464045	2.685532	-1.790913
H	-4.947544	3.569361	-1.876936
H	-4.331095	-1.104222	-0.824282
H	-3.020813	-1.606206	-1.864396
H	-2.685769	-2.318409	0.479730
H	-2.756449	-0.636620	1.025364
H	2.021116	-2.173663	2.060740
H	0.681728	-0.093963	-1.451258
H	3.003394	0.318106	-2.086780

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.720890
Cl2	C21	1.717398
O3	C15	1.316682
O3	C14	1.438705
O4	C15	1.207651
N5	C6	1.461331
N5	C11	1.449613
N5	C8	1.451720
C6	H22	1.094885
C6	C12	1.533038
C6	C7	1.529639
C7	H24	1.093130
C7	C9	1.524790
C7	H23	1.094318
C8	H26	1.092909
C8	H25	1.102944
C8	C10	1.521818
C9	C10	1.524169
C9	H27	1.092900
C9	H28	1.094747
C10	H29	1.092792
C10	H30	1.094627
C11	C13	1.527295
C11	H31	1.098270
C11	H32	1.091852
C12	H33	1.091038
C12	H35	1.090718
C12	H34	1.091477
C13	H37	1.093599
C13	H36	1.093336
C13	C14	1.510836
C14	H38	1.091339
C14	H39	1.090786
C15	C16	1.487854
C16	C18	1.392198
C16	C17	1.389985
C17	H40	1.081837
C17	C19	1.383255
C18	C20	1.382745
C18	H41	1.080765
C19	C21	1.391956
C20	H42	1.081520
C20	C21	1.386469

Solvation input


CPCM Dielectric	-0.01696268Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08760290	Eh
Nuclear Repulsion	1907.24213515	Eh
Electronic Energy	-3655.32973805	Eh
One Electron Energy	-6186.46802869	Eh
Two Electron Energy	2531.13829064	Eh
Potential Energy	-3491.09219935	Eh
Kinetic Energy	1743.00459645	Eh
Virial Ratio	2.00291623
Dispersion correction	-0.020073630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.07687	72.62603	-1.45084
y	29.80139	-28.94291	0.85848
z	-10.35964	8.67836	-1.68128
μ [Debye]			6.05173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0876029	Eh
Final Single Point Energy	-1748.10767653
CPCM Dielectric	-0.01696268	Eh
Nuclear Repulsion	1907.24213515	Eh
Dispersion correction	-0.020073630	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License