piperalin_CONF1_octanol

Title:	piperalin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435181
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_octanol
Cl	3.196509	-0.444976	-2.013961
Cl	4.592621	0.713113	0.551833
O	-1.282640	-2.263752	-0.140821
O	-1.519041	-1.587947	1.984047
N	-2.595558	0.492109	-0.303930
C	-2.718163	1.491047	0.760849
C	-1.404252	2.262639	0.885859
C	-2.261727	1.079462	-1.591137
C	-0.991347	2.910755	-0.429392
C	-0.958559	1.862080	-1.531688
C	-3.752076	-0.384622	-0.382812
C	-3.915905	2.437340	0.625412
C	-3.484608	-1.730284	-1.050267
C	-2.641989	-2.707959	-0.258631
C	-0.879050	-1.666938	0.962806
C	0.499028	-1.123432	0.833616
C	1.153523	-1.077589	-0.391549
C	1.123204	-0.611949	1.966433
C	2.414460	-0.513791	-0.482323
C	2.385153	-0.055890	1.877581
C	3.032726	0.001107	0.652295
H	-2.858900	0.930764	1.691255
H	-0.619859	1.569229	1.203304
H	-1.497320	3.011992	1.676128
H	-3.066929	1.734175	-1.966608
H	-2.160163	0.280447	-2.328648
H	-0.012374	3.384569	-0.324490
H	-1.691118	3.708551	-0.696337
H	-0.774345	2.324418	-2.504636
H	-0.131819	1.169041	-1.349527
H	-4.111243	-0.571071	0.633863
H	-4.589790	0.093614	-0.915482
H	-3.959365	3.105422	1.487836
H	-3.870956	3.063503	-0.266529
H	-4.861840	1.894013	0.596500
H	-4.450227	-2.221362	-1.202789
H	-3.061232	-1.602204	-2.049539
H	-2.585214	-3.661645	-0.783865
H	-3.071972	-2.896321	0.725955
H	0.687695	-1.461891	-1.287880
H	0.626016	-0.640172	2.926153
H	2.867803	0.340834	2.760081

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	1.721119
Cl2	C21	1.717649
O3	C15	1.317977
O3	C14	1.434932
O4	C15	1.207792
N5	C8	1.453729
N5	C6	1.465150
N5	C11	1.453414
C6	H22	1.095162
C6	C12	1.532449
C6	C7	1.528837
C7	H24	1.093031
C7	H23	1.094011
C7	C9	1.523296
C8	H26	1.092091
C8	H25	1.103620
C8	C10	1.521273
C9	H27	1.092654
C9	C10	1.521792
C9	H28	1.094266
C10	H29	1.092849
C10	H30	1.094068
C11	H31	1.094254
C11	C13	1.525727
C11	H32	1.101913
C12	H35	1.091253
C12	H33	1.091786
C12	H34	1.090715
C13	H37	1.092793
C13	H36	1.094002
C13	C14	1.514115
C14	H39	1.090768
C14	H38	1.090234
C15	C16	1.487006
C16	C18	1.390858
C16	C17	1.389782
C17	C19	1.384222
C17	H40	1.080784
C18	C20	1.381887
C18	H41	1.081228
C19	C21	1.390946
C20	C21	1.387056
C20	H42	1.081271

Solvation input


CPCM Dielectric	-0.01576869Eh
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	-1748.08609996	Eh
Nuclear Repulsion	2085.66549669	Eh
Electronic Energy	-3833.75159665	Eh
One Electron Energy	-6544.14780402	Eh
Two Electron Energy	2710.39620736	Eh
Potential Energy	-3491.10456251	Eh
Kinetic Energy	1743.01846254	Eh
Virial Ratio	2.00290739
Dispersion correction	-0.025600886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.16213	50.07206	-1.09007
y	12.58623	-12.65817	-0.07194
z	0.09381	-0.58378	-0.48997
μ [Debye]			3.04325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08609996	Eh
Final Single Point Energy	-1748.11170085
CPCM Dielectric	-0.01576869	Eh
Nuclear Repulsion	2085.66549669	Eh
Dispersion correction	-0.025600886	Eh

Report data

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