piperalin_CONF84_octanol

Title:	piperalin_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435094
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_CONF84_octanol
Cl	4.736408	-3.064516	-0.429308
Cl	5.615875	-0.073177	-0.027593
O	-0.933203	-0.671412	0.794738
O	-0.489684	-2.798328	0.260784
N	-3.499496	1.616403	-0.300758
C	-4.910801	1.844255	-0.597523
C	-5.530142	2.673110	0.529414
C	-2.727660	2.835899	-0.158128
C	-4.772316	3.975765	0.759439
C	-3.288543	3.698062	0.963451
C	-2.878783	0.582258	-1.106557
C	-5.185760	2.475145	-1.967289
C	-3.019737	-0.800238	-0.474089
C	-2.349356	-0.916122	0.878412
C	-0.130201	-1.662597	0.458700
C	1.289525	-1.230323	0.357598
C	2.242410	-2.199038	0.064218
C	1.683369	0.093821	0.528856
C	3.575240	-1.850525	-0.056930
C	3.016328	0.441737	0.409094
C	3.965498	-0.525728	0.116971
H	-5.398220	0.863447	-0.591522
H	-5.518180	2.081206	1.449707
H	-6.579457	2.875733	0.299704
H	-2.677367	3.428240	-1.087191
H	-1.697725	2.560498	0.082135
H	-5.183663	4.499948	1.625564
H	-4.907144	4.647051	-0.094195
H	-2.724780	4.632283	1.020686
H	-3.141266	3.178504	1.915463
H	-3.283810	0.542789	-2.125947
H	-1.818538	0.814905	-1.232152
H	-6.261184	2.522912	-2.148150
H	-4.796959	3.490602	-2.054357
H	-4.753722	1.890700	-2.781359
H	-4.077672	-1.037796	-0.327827
H	-2.632635	-1.558768	-1.159611
H	-2.535910	-1.888258	1.336079
H	-2.720676	-0.146457	1.553089
H	1.947820	-3.231117	-0.071553
H	0.962756	0.867407	0.753057
H	3.321513	1.470711	0.541082

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	1.720683
Cl2	C21	1.717395
O3	C15	1.319159
O3	C14	1.439574
O4	C15	1.207594
N5	C11	1.450535
N5	C6	1.460057
N5	C8	1.450257
C6	H22	1.095261
C6	C12	1.532933
C6	C7	1.529892
C7	C9	1.524507
C7	H24	1.093108
C7	H23	1.094273
C8	C10	1.521793
C8	H26	1.092858
C8	H25	1.102976
C9	H27	1.092770
C9	C10	1.523260
C9	H28	1.094301
C10	H30	1.094513
C10	H29	1.092645
C11	H31	1.097616
C11	C13	1.526820
C11	H32	1.092711
C12	H33	1.091572
C12	H35	1.091303
C12	H34	1.090825
C13	H36	1.094099
C13	H37	1.093232
C13	C14	1.513968
C14	H39	1.088785
C14	H38	1.090555
C15	C16	1.487516
C16	C17	1.390133
C16	C18	1.392049
C17	C19	1.382958
C17	H40	1.081852
C18	C20	1.382812
C18	H41	1.080733
C19	C21	1.391988
C20	C21	1.386452
C20	H42	1.081363

Solvation input


CPCM Dielectric	-0.01564295Eh
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	-1748.08667187	Eh
Nuclear Repulsion	1901.64836495	Eh
Electronic Energy	-3649.73503682	Eh
One Electron Energy	-6175.22471931	Eh
Two Electron Energy	2525.48968249	Eh
Potential Energy	-3491.09596441	Eh
Kinetic Energy	1743.00929253	Eh
Virial Ratio	2.00291300
Dispersion correction	-0.020202387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.51799	73.23393	-1.28405
y	34.56167	-32.86153	1.70014
z	-2.37306	2.37080	-0.00227
μ [Debye]			5.41545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08667187	Eh
Final Single Point Energy	-1748.10687426
CPCM Dielectric	-0.01564295	Eh
Nuclear Repulsion	1901.64836495	Eh
Dispersion correction	-0.020202387	Eh

Report data

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