piperalin_CONF176_water

Title:	piperalin_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435063
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_water
Cl	5.073414	-2.787019	-0.585703
Cl	5.564064	0.062723	0.633961
O	-0.930312	-1.245207	0.394831
O	-0.190317	-3.199108	-0.392338
N	-4.094009	1.669847	-0.125644
C	-4.607252	2.331829	-1.327491
C	-5.675163	3.348988	-0.927532
C	-3.517324	2.609317	0.824004
C	-5.150801	4.362881	0.081691
C	-4.536780	3.642801	1.274599
C	-3.180539	0.581478	-0.430395
C	-3.540019	2.961459	-2.226635
C	-3.198510	-0.513110	0.630829
C	-2.299804	-1.681031	0.298163
C	0.017802	-2.084116	0.029817
C	1.380546	-1.516825	0.197687
C	2.460430	-2.293911	-0.206034
C	1.603294	-0.254327	0.740185
C	3.750153	-1.812967	-0.075279
C	2.893650	0.224312	0.874506
C	3.969023	-0.549839	0.466547
H	-5.100419	1.553283	-1.918519
H	-6.526825	2.817143	-0.493269
H	-6.046821	3.852643	-1.823181
H	-2.632529	3.122223	0.412021
H	-3.161303	2.053738	1.694017
H	-5.959424	5.021122	0.407066
H	-4.400290	5.006688	-0.386118
H	-4.053758	4.353325	1.949168
H	-5.324198	3.147505	1.850536
H	-3.486782	0.130768	-1.378501
H	-2.152093	0.941906	-0.582717
H	-3.005884	3.782727	-1.747451
H	-2.797918	2.228182	-2.545669
H	-4.005198	3.359358	-3.130032
H	-2.941976	-0.121518	1.618562
H	-4.211466	-0.913796	0.710123
H	-2.496913	-2.046776	-0.712147
H	-2.459839	-2.504657	0.996465
H	2.300348	-3.276614	-0.628202
H	0.783255	0.368870	1.066331
H	3.066195	1.203765	1.298200

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	1.720561
Cl2	C21	1.716804
O3	C15	1.317545
O3	C14	1.440415
O4	C15	1.210263
N5	C8	1.454992
N5	C6	1.464949
N5	C11	1.453220
C6	C12	1.530974
C6	H22	1.094834
C6	C7	1.528075
C7	C9	1.523636
C7	H24	1.092696
C7	H23	1.093971
C8	H26	1.091944
C8	C10	1.520005
C8	H25	1.102572
C9	C10	1.522684
C9	H27	1.092255
C9	H28	1.093892
C10	H29	1.092336
C10	H30	1.094097
C11	H31	1.093540
C11	C13	1.524678
C11	H32	1.100369
C12	H33	1.090596
C12	H35	1.091257
C12	H34	1.090959
C13	H36	1.093056
C13	H37	1.092207
C13	C14	1.510754
C14	H39	1.091603
C14	H38	1.092405
C15	C16	1.485621
C16	C17	1.390325
C16	C18	1.392057
C17	C19	1.382675
C17	H40	1.081461
C18	C20	1.382807
C18	H41	1.080375
C19	C21	1.391751
C20	H42	1.081026
C20	C21	1.386423

Solvation input


CPCM Dielectric	-0.02140828Eh
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	-1748.07880847	Eh
Nuclear Repulsion	1865.47318183	Eh
Electronic Energy	-3613.55199031	Eh
One Electron Energy	-6102.65856550	Eh
Two Electron Energy	2489.10657519	Eh
Potential Energy	-3491.09540147	Eh
Kinetic Energy	1743.01659300	Eh
Virial Ratio	2.00290428
Dispersion correction	-0.018786927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.98426	73.85173	-1.13252
y	35.44703	-33.83159	1.61545
z	-3.16690	3.56026	0.39336
μ [Debye]			5.11338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07880847	Eh
Final Single Point Energy	-1748.0975954
CPCM Dielectric	-0.02140828	Eh
Nuclear Repulsion	1865.47318183	Eh
Dispersion correction	-0.018786927	Eh

Report data

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