piperalin_CONF67_octanol

Title:	piperalin_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435102
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_CONF67_octanol
Cl	4.092463	-2.472268	-1.514845
Cl	5.748037	-0.726620	0.504400
O	-0.802125	-1.398746	-0.190982
O	-0.817288	-0.121572	1.651869
N	-3.322351	1.414995	-0.336077
C	-4.733702	1.568142	-0.688523
C	-5.539082	1.853171	0.580938
C	-2.762180	2.587324	0.311503
C	-5.004251	3.062748	1.338221
C	-3.512176	2.899652	1.598061
C	-2.497043	0.865919	-1.392822
C	-5.017952	2.610006	-1.776635
C	-2.661019	-0.643816	-1.542782
C	-2.234918	-1.443467	-0.330184
C	-0.230367	-0.713730	0.778307
C	1.255193	-0.747212	0.684285
C	1.913580	-1.512710	-0.272293
C	1.995596	0.018034	1.579898
C	3.296735	-1.512844	-0.327765
C	3.376083	0.023141	1.520162
C	4.031983	-0.741633	0.567095
H	-5.074432	0.603056	-1.076170
H	-5.494532	0.974211	1.231112
H	-6.590390	1.995777	0.318665
H	-2.758255	3.478937	-0.338113
H	-1.715090	2.383113	0.546014
H	-5.546030	3.186583	2.278827
H	-5.179624	3.976612	0.762515
H	-3.095646	3.801464	2.053743
H	-3.350137	2.080255	2.305977
H	-2.681138	1.335130	-2.370192
H	-1.451645	1.091355	-1.165460
H	-4.757546	3.625297	-1.474279
H	-4.476991	2.396109	-2.700192
H	-6.081025	2.607919	-2.025517
H	-3.705910	-0.895406	-1.742881
H	-2.102073	-0.981413	-2.420007
H	-2.480092	-2.497831	-0.459992
H	-2.725510	-1.087094	0.574903
H	1.363243	-2.116415	-0.980012
H	1.499699	0.620437	2.328553
H	3.947330	0.623444	2.214922

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	1.721289
Cl2	C21	1.717265
O3	C14	1.440234
O3	C15	1.317450
O4	C15	1.207575
N5	C6	1.462732
N5	C8	1.451725
N5	C11	1.448906
C6	H22	1.094421
C6	C7	1.530167
C6	C12	1.533058
C7	H24	1.092873
C7	H23	1.094204
C7	C9	1.524007
C8	H25	1.103173
C8	C10	1.521603
C8	H26	1.092289
C9	H28	1.094231
C9	C10	1.523288
C9	H27	1.092520
C10	H29	1.092890
C10	H30	1.094903
C11	C13	1.526000
C11	H32	1.093331
C11	H31	1.099683
C12	H34	1.091489
C12	H33	1.090892
C12	H35	1.091820
C13	H37	1.093579
C13	C14	1.513736
C13	H36	1.093222
C14	H38	1.090249
C14	H39	1.089433
C15	C16	1.488909
C16	C17	1.390864
C16	C18	1.391374
C17	C19	1.384267
C17	H40	1.080831
C18	C20	1.381788
C18	H41	1.081336
C19	C21	1.391449
C20	H42	1.081378
C20	C21	1.386874

Solvation input


CPCM Dielectric	-0.01727260Eh
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	-1748.08675873	Eh
Nuclear Repulsion	1932.75991311	Eh
Electronic Energy	-3680.84667184	Eh
One Electron Energy	-6238.11166647	Eh
Two Electron Energy	2557.26499463	Eh
Potential Energy	-3491.08579229	Eh
Kinetic Energy	1742.99903355	Eh
Virial Ratio	2.00291895
Dispersion correction	-0.020989026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.50353	70.59416	-0.90938
y	29.40280	-29.23610	0.16671
z	-1.26175	0.55357	-0.70818
μ [Debye]			2.96016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08675873	Eh
Final Single Point Energy	-1748.10774776
CPCM Dielectric	-0.0172726	Eh
Nuclear Repulsion	1932.75991311	Eh
Dispersion correction	-0.020989026	Eh

Report data

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