piperalin_CONF250_octanol

Title:	piperalin_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435132
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_CONF250_octanol
Cl	3.912868	-1.183098	3.139163
Cl	6.160615	-1.452098	0.961769
O	-0.434599	-1.245920	0.301738
O	0.095240	-1.428682	-1.863613
N	-4.237295	1.510967	-1.182616
C	-3.891583	2.747132	-0.478928
C	-4.277854	3.943024	-1.351068
C	-5.646672	1.423448	-1.525725
C	-5.746831	3.918083	-1.751132
C	-6.077982	2.584979	-2.406882
C	-3.776820	0.296148	-0.539851
C	-4.460331	2.867097	0.937849
C	-2.263087	0.237056	-0.366861
C	-1.839528	-1.168835	0.013964
C	0.416178	-1.354411	-0.702350
C	1.831830	-1.381848	-0.249147
C	2.175765	-1.282417	1.094594
C	2.832331	-1.505890	-1.208260
C	3.507542	-1.306139	1.471168
C	4.161538	-1.528820	-0.832141
C	4.504543	-1.427431	0.507965
H	-2.802000	2.768226	-0.386510
H	-3.661348	3.929467	-2.255289
H	-4.035662	4.867994	-0.821646
H	-6.297810	1.375481	-0.636387
H	-5.805356	0.484422	-2.062882
H	-5.966634	4.745364	-2.430182
H	-6.382575	4.065267	-0.872545
H	-7.148280	2.504545	-2.611715
H	-5.564179	2.512687	-3.370467
H	-4.259677	0.116111	0.435009
H	-4.083088	-0.538236	-1.179050
H	-5.550915	2.857009	0.965505
H	-4.110708	2.061139	1.585757
H	-4.133149	3.803672	1.393108
H	-1.785618	0.539338	-1.301549
H	-1.930199	0.927169	0.412207
H	-2.104109	-1.890198	-0.761543
H	-2.324609	-1.480536	0.938913
H	1.417901	-1.183025	1.858904
H	2.579747	-1.585054	-2.256543
H	4.936253	-1.625768	-1.580351

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	1.720940
Cl2	C21	1.717300
O3	C15	1.320524
O3	C14	1.436169
O4	C15	1.207083
N5	C8	1.453178
N5	C11	1.449472
N5	C6	1.463830
C6	H22	1.093699
C6	C12	1.531379
C6	C7	1.529703
C7	H24	1.092938
C7	C9	1.522684
C7	H23	1.094477
C8	C10	1.520401
C8	H26	1.093384
C8	H25	1.103270
C9	C10	1.522115
C9	H27	1.092619
C9	H28	1.094417
C10	H29	1.092687
C10	H30	1.094402
C11	H32	1.094793
C11	H31	1.102686
C11	C13	1.524731
C12	H35	1.091550
C12	H33	1.090981
C12	H34	1.091599
C13	H37	1.092711
C13	H36	1.092242
C13	C14	1.516891
C14	H38	1.091686
C14	H39	1.089950
C15	C16	1.486680
C16	C18	1.391505
C16	C17	1.390618
C17	C19	1.384197
C17	H40	1.080928
C18	C20	1.381587
C18	H41	1.081186
C19	C21	1.391576
C20	H42	1.081388
C20	C21	1.387017

Solvation input


CPCM Dielectric	-0.01746262Eh
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	-1748.08834087	Eh
Nuclear Repulsion	1849.62339666	Eh
Electronic Energy	-3597.71173753	Eh
One Electron Energy	-6071.22964364	Eh
Two Electron Energy	2473.51790611	Eh
Potential Energy	-3491.09374780	Eh
Kinetic Energy	1743.00540694	Eh
Virial Ratio	2.00291619
Dispersion correction	-0.018732762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.29317	77.22488	-1.06829
y	30.99097	-30.78733	0.20364
z	-19.55065	20.00974	0.45908
μ [Debye]			3.00047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08834087	Eh
Final Single Point Energy	-1748.10707363
CPCM Dielectric	-0.01746262	Eh
Nuclear Repulsion	1849.62339666	Eh
Dispersion correction	-0.018732762	Eh

Report data

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