piperalin_CONF115_octanol

Title:	piperalin_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435174
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_CONF115_octanol
Cl	4.470297	-0.495028	2.597333
Cl	6.188005	-1.829732	0.328134
O	-0.368055	-0.985886	0.801178
O	-0.325025	-1.945290	-1.218960
N	-4.048284	1.972973	-0.533858
C	-5.219627	2.618291	0.058090
C	-5.415971	3.989477	-0.588653
C	-4.153402	1.804472	-1.972742
C	-5.527889	3.897448	-2.105401
C	-4.332536	3.143197	-2.670844
C	-3.657492	0.752685	0.144974
C	-6.503349	1.783599	0.023023
C	-2.158342	0.489853	0.041014
C	-1.790776	-0.793032	0.759859
C	0.238642	-1.537320	-0.232320
C	1.713880	-1.600427	-0.054738
C	2.339600	-1.080016	1.072789
C	2.480265	-2.188532	-1.056012
C	3.716819	-1.148850	1.195158
C	3.854840	-2.258079	-0.933535
C	4.478644	-1.738572	0.190954
H	-4.976399	2.785793	1.113051
H	-4.562401	4.623290	-0.330429
H	-6.302218	4.467669	-0.163708
H	-4.977837	1.127706	-2.254371
H	-3.240167	1.330641	-2.338669
H	-5.589567	4.898309	-2.538641
H	-6.452676	3.384566	-2.386418
H	-4.448834	2.978007	-3.744703
H	-3.425261	3.739940	-2.536660
H	-3.913606	0.853021	1.203488
H	-4.211795	-0.126392	-0.221424
H	-6.369287	0.819361	0.516339
H	-7.303071	2.304832	0.552258
H	-6.858392	1.587453	-0.989167
H	-1.851199	0.427932	-1.005110
H	-1.618940	1.326877	0.490020
H	-2.276720	-1.661174	0.311077
H	-2.088676	-0.747312	1.807174
H	1.769115	-0.615331	1.864389
H	2.010372	-2.597179	-1.939646
H	4.446135	-2.715811	-1.714460

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	1.720845
Cl2	C21	1.717278
O3	C14	1.436327
O3	C15	1.319196
O4	C15	1.207319
N5	C6	1.462492
N5	C8	1.452525
N5	C11	1.450046
C6	H22	1.095518
C6	C7	1.528718
C6	C12	1.531627
C7	C9	1.523653
C7	H24	1.093014
C7	H23	1.094066
C8	H26	1.091978
C8	H25	1.103186
C8	C10	1.520401
C9	H27	1.092348
C9	H28	1.094189
C9	C10	1.522330
C10	H29	1.092697
C10	H30	1.094192
C11	H31	1.093670
C11	H32	1.101942
C11	C13	1.525562
C12	H34	1.091480
C12	H33	1.091370
C12	H35	1.090439
C13	C14	1.515796
C13	H36	1.092038
C13	H37	1.092323
C14	H39	1.089818
C14	H38	1.091429
C15	C16	1.487227
C16	C18	1.391317
C16	C17	1.390565
C17	C19	1.384357
C17	H40	1.080748
C18	C20	1.381772
C18	H41	1.081018
C19	C21	1.391609
C20	H42	1.081199
C20	C21	1.386901

Solvation input


CPCM Dielectric	-0.01701276Eh
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	-1748.08864146	Eh
Nuclear Repulsion	1841.73431283	Eh
Electronic Energy	-3589.82295429	Eh
One Electron Energy	-6055.50938348	Eh
Two Electron Energy	2465.68642919	Eh
Potential Energy	-3491.10614140	Eh
Kinetic Energy	1743.01749994	Eh
Virial Ratio	2.00290940
Dispersion correction	-0.018553140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.99964	80.82729	-1.17235
y	29.51563	-29.37839	0.13724
z	-17.43572	17.63784	0.20212
μ [Debye]			3.04390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08864146	Eh
Final Single Point Energy	-1748.1071946
CPCM Dielectric	-0.01701276	Eh
Nuclear Repulsion	1841.73431283	Eh
Dispersion correction	-0.018553140	Eh

Report data

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