piperalin_CONF176_octanol

Title:	piperalin_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435156
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_CONF176_octanol
Cl	5.060417	-2.797445	-0.587651
Cl	5.553750	0.052320	0.638203
O	-0.938006	-1.264580	0.431548
O	-0.205908	-3.196843	-0.413931
N	-4.029436	1.696847	-0.143912
C	-4.587092	2.333470	-1.335448
C	-5.683433	3.311806	-0.912978
C	-3.472832	2.644409	0.805195
C	-5.180508	4.337911	0.095058
C	-4.528033	3.632787	1.276441
C	-3.124290	0.601326	-0.435717
C	-3.556619	2.995036	-2.254755
C	-3.194159	-0.495366	0.622869
C	-2.310129	-1.682022	0.317411
C	0.004941	-2.096772	0.037872
C	1.368781	-1.528578	0.205242
C	2.448100	-2.302928	-0.204164
C	1.592675	-0.267352	0.750182
C	3.738537	-1.822845	-0.073973
C	2.883138	0.211893	0.881384
C	3.958494	-0.560773	0.470181
H	-5.064958	1.535530	-1.914100
H	-6.504499	2.743777	-0.464985
H	-6.091110	3.806884	-1.798045
H	-2.611960	3.195008	0.388900
H	-3.086227	2.093045	1.665496
H	-6.006489	4.968035	0.433508
H	-4.457315	5.009671	-0.377619
H	-4.071211	4.355804	1.956582
H	-5.289802	3.095556	1.850093
H	-3.412915	0.159945	-1.394199
H	-2.086341	0.946116	-0.560185
H	-3.039956	3.834282	-1.786866
H	-2.796007	2.284173	-2.583003
H	-4.045657	3.375333	-3.153630
H	-2.957933	-0.107391	1.617473
H	-4.219997	-0.868470	0.672636
H	-2.499388	-2.057242	-0.691275
H	-2.493404	-2.496828	1.021270
H	2.286022	-3.285212	-0.627334
H	0.772780	0.355956	1.077669
H	3.055781	1.191744	1.304959

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	1.720778
Cl2	C21	1.717252
O3	C15	1.317829
O3	C14	1.438752
O4	C15	1.207783
N5	C8	1.452063
N5	C6	1.461515
N5	C11	1.450726
C6	C12	1.531231
C6	H22	1.095401
C6	C7	1.528917
C7	C9	1.523798
C7	H24	1.092999
C7	H23	1.094305
C8	H26	1.092512
C8	C10	1.520662
C8	H25	1.103432
C9	C10	1.522691
C9	H27	1.092634
C9	H28	1.094392
C10	H29	1.092718
C10	H30	1.094525
C11	H31	1.093988
C11	C13	1.525850
C11	H32	1.100777
C12	H33	1.090960
C12	H35	1.091678
C12	H34	1.091606
C13	H36	1.093419
C13	H37	1.092715
C13	C14	1.510949
C14	H39	1.092207
C14	H38	1.092729
C15	C16	1.486915
C16	C17	1.390022
C16	C18	1.392041
C17	C19	1.382988
C17	H40	1.081769
C18	C20	1.382818
C18	H41	1.080735
C19	C21	1.391873
C20	H42	1.081355
C20	C21	1.386539

Solvation input


CPCM Dielectric	-0.01758596Eh
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	-1748.08951199	Eh
Nuclear Repulsion	1866.09682975	Eh
Electronic Energy	-3614.18634174	Eh
One Electron Energy	-6103.91917329	Eh
Two Electron Energy	2489.73283156	Eh
Potential Energy	-3491.10014780	Eh
Kinetic Energy	1743.01063581	Eh
Virial Ratio	2.00291385
Dispersion correction	-0.018856089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.93682	73.77069	-1.16613
y	35.58496	-34.07971	1.50526
z	-3.20296	3.58988	0.38693
μ [Debye]			4.93879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08951199	Eh
Final Single Point Energy	-1748.10836808
CPCM Dielectric	-0.01758596	Eh
Nuclear Repulsion	1866.09682975	Eh
Dispersion correction	-0.018856089	Eh

Report data

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