piperalin_CONF81_octanol

Title:	piperalin_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435095
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_CONF81_octanol
Cl	4.162512	-0.913589	-1.548434
Cl	5.487961	-0.486780	1.266066
O	-0.755127	-1.992850	-0.340474
O	-1.040745	-1.826193	1.876228
N	-3.350749	1.432410	-0.896311
C	-2.850231	2.674236	-0.307876
C	-3.299286	3.856561	-1.166536
C	-4.797261	1.401381	-1.022764
C	-4.810790	3.888899	-1.355567
C	-5.297107	2.548068	-1.888039
C	-2.808315	0.243809	-0.267727
C	-3.204776	2.877481	1.167962
C	-2.756302	-0.943303	-1.224068
C	-2.152023	-2.193013	-0.620208
C	-0.339817	-1.783205	0.894299
C	1.115105	-1.479173	0.950760
C	1.884249	-1.366888	-0.202431
C	1.706733	-1.282618	2.194471
C	3.230641	-1.060095	-0.109175
C	3.051936	-0.980715	2.287551
C	3.818415	-0.867427	1.137129
H	-1.757802	2.622542	-0.368607
H	-2.817654	3.780857	-2.146423
H	-2.946018	4.787395	-0.715535
H	-5.303561	1.430638	-0.042945
H	-5.091493	0.455185	-1.481731
H	-5.087182	4.695289	-2.039086
H	-5.307227	4.110170	-0.405645
H	-6.388502	2.519522	-1.932098
H	-4.934216	2.406515	-2.910894
H	-1.791576	0.484860	0.053981
H	-3.360290	-0.045370	0.641133
H	-2.732031	3.786291	1.545224
H	-4.277520	2.974472	1.340429
H	-2.846518	2.052100	1.785993
H	-3.762970	-1.219150	-1.549242
H	-2.204255	-0.664309	-2.125403
H	-2.187277	-3.014559	-1.335028
H	-2.684678	-2.506142	0.278347
H	1.447595	-1.510434	-1.180781
H	1.121727	-1.363936	3.100126
H	3.508746	-0.830179	3.256116

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	1.720847
Cl2	C21	1.717236
O3	C14	1.438623
O3	C15	1.319507
O4	C15	1.207200
N5	C11	1.449871
N5	C8	1.452360
N5	C6	1.462500
C6	C12	1.531375
C6	C7	1.528673
C6	H22	1.095336
C7	H24	1.093001
C7	C9	1.523622
C7	H23	1.094477
C8	H26	1.092021
C8	H25	1.103286
C8	C10	1.520999
C9	H27	1.092637
C9	C10	1.522451
C9	H28	1.094423
C10	H29	1.092657
C10	H30	1.094513
C11	H32	1.101965
C11	C13	1.525296
C11	H31	1.093325
C12	H33	1.091673
C12	H34	1.090840
C12	H35	1.091588
C13	H36	1.093257
C13	H37	1.093160
C13	C14	1.513795
C14	H39	1.090492
C14	H38	1.089563
C15	C16	1.487421
C16	C18	1.391213
C16	C17	1.390698
C17	H40	1.080944
C17	C19	1.384048
C18	C20	1.381803
C18	H41	1.081229
C19	C21	1.391356
C20	C21	1.387009
C20	H42	1.081413

Solvation input


CPCM Dielectric	-0.01702399Eh
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	-1748.08842303	Eh
Nuclear Repulsion	1909.52659958	Eh
Electronic Energy	-3657.61502261	Eh
One Electron Energy	-6191.16035420	Eh
Two Electron Energy	2533.54533158	Eh
Potential Energy	-3491.10206279	Eh
Kinetic Energy	1743.01363976	Eh
Virial Ratio	2.00291150
Dispersion correction	-0.019635978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.53689	67.64208	-0.89481
y	25.19182	-25.20041	-0.00859
z	-5.51928	5.35442	-0.16487
μ [Debye]			2.31282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08842303	Eh
Final Single Point Energy	-1748.10805901
CPCM Dielectric	-0.01702399	Eh
Nuclear Repulsion	1909.52659958	Eh
Dispersion correction	-0.019635978	Eh

Report data

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