piperalin_CONF1_water

Title:	piperalin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435088
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_CONF1_water
Cl	3.168905	-0.431328	-2.014941
Cl	4.567661	0.733039	0.542734
O	-1.286342	-2.282715	-0.125469
O	-1.534079	-1.585003	1.992016
N	-2.582089	0.487383	-0.309912
C	-2.701518	1.481990	0.759048
C	-1.388259	2.253992	0.883270
C	-2.261155	1.086267	-1.596078
C	-0.983038	2.909794	-0.430899
C	-0.957873	1.868831	-1.541338
C	-3.741657	-0.386791	-0.387898
C	-3.899096	2.428226	0.628812
C	-3.476215	-1.733390	-1.054024
C	-2.649632	-2.716801	-0.252620
C	-0.887607	-1.671896	0.972973
C	0.487693	-1.124491	0.843154
C	1.136034	-1.074782	-0.385526
C	1.112956	-0.608686	1.973653
C	2.392816	-0.504491	-0.480945
C	2.371541	-0.046100	1.879504
C	3.012578	0.013772	0.651230
H	-2.840991	0.919115	1.687647
H	-0.600828	1.561595	1.194939
H	-1.481094	2.999165	1.676889
H	-3.069973	1.744007	-1.956421
H	-2.168532	0.294216	-2.342006
H	-0.003767	3.382910	-0.329047
H	-1.685177	3.708496	-0.687707
H	-0.782895	2.338764	-2.511654
H	-0.128885	1.175345	-1.372147
H	-4.102792	-0.571192	0.628348
H	-4.577215	0.093959	-0.920256
H	-3.941893	3.091435	1.494203
H	-3.851925	3.058192	-0.260042
H	-4.843557	1.883598	0.595011
H	-4.442439	-2.218169	-1.217493
H	-3.039680	-1.606153	-2.047778
H	-2.596039	-3.671943	-0.773503
H	-3.089414	-2.898040	0.728377
H	0.667917	-1.461339	-1.279550
H	0.620474	-0.638847	2.935518
H	2.856227	0.354480	2.759018

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	1.720701
Cl2	C21	1.716799
O3	C15	1.318584
O3	C14	1.436370
O4	C15	1.209928
N5	C8	1.454608
N5	C6	1.464985
N5	C11	1.454256
C6	H22	1.094795
C6	C12	1.531835
C6	C7	1.528420
C7	H24	1.092581
C7	H23	1.093892
C7	C9	1.523588
C8	H26	1.091940
C8	H25	1.103021
C8	C10	1.521166
C9	H27	1.092330
C9	C10	1.522272
C9	H28	1.094018
C10	H29	1.092230
C10	H30	1.093970
C11	H31	1.094156
C11	C13	1.525619
C11	H32	1.101219
C12	H35	1.090765
C12	H33	1.091137
C12	H34	1.090479
C13	H37	1.092840
C13	H36	1.093308
C13	C14	1.514128
C14	H39	1.090234
C14	H38	1.089260
C15	C16	1.485919
C16	C18	1.391056
C16	C17	1.390134
C17	C19	1.383415
C17	H40	1.080666
C18	C20	1.381812
C18	H41	1.081033
C19	C21	1.390871
C20	C21	1.386784
C20	H42	1.081171

Solvation input


CPCM Dielectric	-0.01924986Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07335561	Eh
Nuclear Repulsion	2088.00837894	Eh
Electronic Energy	-3836.08173455	Eh
One Electron Energy	-6548.94356721	Eh
Two Electron Energy	2712.86183266	Eh
Potential Energy	-3491.10185308	Eh
Kinetic Energy	1743.02849747	Eh
Virial Ratio	2.00289431
Dispersion correction	-0.025679364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.88910	49.79836	-1.09073
y	12.47949	-12.54272	-0.06324
z	0.08185	-0.63898	-0.55713
μ [Debye]			3.11730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07335561	Eh
Final Single Point Energy	-1748.09903498
CPCM Dielectric	-0.01924986	Eh
Nuclear Repulsion	2088.00837894	Eh
Dispersion correction	-0.025679364	Eh

Report data

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