piperalin_CONF54_octanol

Title:	piperalin_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435105
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_CONF54_octanol
Cl	4.166534	0.926121	1.094571
Cl	4.941982	-1.226907	-1.054404
O	-1.417192	-1.890818	0.665330
O	-0.891065	-0.217982	2.064030
N	-2.839475	0.701499	-0.617653
C	-4.101034	1.335362	-0.244329
C	-3.816358	2.464008	0.748928
C	-1.877143	1.614107	-1.205354
C	-2.815856	3.471921	0.199200
C	-1.550936	2.753202	-0.249451
C	-2.974414	-0.546892	-1.334330
C	-4.949470	1.817219	-1.425345
C	-3.520263	-1.680963	-0.468714
C	-2.835129	-1.792790	0.877852
C	-0.594250	-1.014525	1.206089
C	0.776749	-1.112400	0.634297
C	1.727539	-0.197375	1.070564
C	1.123125	-2.059141	-0.325726
C	3.009329	-0.224758	0.551741
C	2.407418	-2.092227	-0.837474
C	3.353478	-1.176215	-0.403724
H	-4.692352	0.584200	0.288985
H	-3.414344	2.025018	1.667476
H	-4.754169	2.956005	1.019052
H	-2.212153	2.031419	-2.170145
H	-0.964302	1.052676	-1.421060
H	-2.581101	4.222147	0.957967
H	-3.250830	4.015513	-0.645052
H	-0.858797	3.446554	-0.733580
H	-1.032945	2.346510	0.624522
H	-3.595524	-0.470225	-2.240259
H	-1.981598	-0.830634	-1.691591
H	-5.209173	0.999000	-2.099430
H	-5.888478	2.241838	-1.065281
H	-4.452393	2.584954	-2.020125
H	-4.590154	-1.560153	-0.277739
H	-3.419853	-2.616873	-1.024932
H	-3.144535	-2.698962	1.401045
H	-3.067382	-0.941719	1.514877
H	1.471777	0.545006	1.814399
H	0.404381	-2.780861	-0.686493
H	2.674997	-2.830610	-1.580724

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	1.719974
Cl2	C21	1.717352
O3	C15	1.318159
O3	C14	1.437122
O4	C15	1.207743
N5	C11	1.445792
N5	C6	1.460371
N5	C8	1.450630
C6	C12	1.531936
C6	C7	1.530177
C6	H22	1.094680
C7	C9	1.522857
C7	H23	1.094558
C7	H24	1.092940
C8	H25	1.103269
C8	H26	1.093166
C8	C10	1.522399
C9	H27	1.092555
C9	H28	1.094283
C9	C10	1.522454
C10	H30	1.094323
C10	H29	1.092783
C11	H31	1.101073
C11	C13	1.527534
C11	H32	1.092625
C12	H33	1.091475
C12	H35	1.090993
C12	H34	1.091643
C13	H36	1.093496
C13	H37	1.093338
C13	C14	1.514977
C14	H39	1.088147
C14	H38	1.091151
C15	C16	1.488679
C16	C18	1.392099
C16	C17	1.389821
C17	C19	1.383081
C17	H40	1.081589
C18	C20	1.382892
C18	H41	1.080567
C19	C21	1.391626
C20	C21	1.386451
C20	H42	1.081309

Solvation input


CPCM Dielectric	-0.01716407Eh
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	-1748.08553044	Eh
Nuclear Repulsion	2009.39346345	Eh
Electronic Energy	-3757.47899389	Eh
One Electron Energy	-6391.42370380	Eh
Two Electron Energy	2633.94470992	Eh
Potential Energy	-3491.10052796	Eh
Kinetic Energy	1743.01499752	Eh
Virial Ratio	2.00290906
Dispersion correction	-0.023222199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.01698	61.56761	-1.44937
y	13.88524	-14.92686	-1.04162
z	-8.56589	7.31289	-1.25299
μ [Debye]			5.54300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08553044	Eh
Final Single Point Energy	-1748.10875264
CPCM Dielectric	-0.01716407	Eh
Nuclear Repulsion	2009.39346345	Eh
Dispersion correction	-0.023222199	Eh

Report data

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