piperalin_CONF234_octanol

Title:	piperalin_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435136
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_CONF234_octanol
Cl	3.490564	0.706719	-0.998981
Cl	5.677862	-1.006183	0.469861
O	-0.931910	-1.520881	0.560613
O	-0.474608	-3.141372	2.025480
N	-3.240543	1.892317	-0.287763
C	-4.651638	2.248990	-0.349155
C	-4.757089	3.709360	-0.800820
C	-2.522554	2.039527	-1.535828
C	-4.036271	3.951594	-2.121422
C	-2.591865	3.477408	-2.029928
C	-2.865550	0.741829	0.498928
C	-5.538615	1.341503	-1.210012
C	-3.049362	-0.654284	-0.113789
C	-2.350455	-1.729404	0.687301
C	-0.114962	-2.270054	1.270495
C	1.315044	-1.930445	1.042937
C	1.697238	-0.886742	0.207209
C	2.288770	-2.680450	1.694912
C	3.039461	-0.596472	0.030763
C	3.628524	-2.394361	1.514264
C	4.009377	-1.351625	0.682848
H	-5.031093	2.193585	0.676808
H	-4.316181	4.347423	-0.029012
H	-5.809497	3.994065	-0.880092
H	-2.887363	1.368491	-2.330861
H	-1.478359	1.761528	-1.363594
H	-4.072825	5.012835	-2.379457
H	-4.547163	3.422785	-2.932397
H	-2.095924	3.554782	-3.000900
H	-2.039023	4.119226	-1.337001
H	-1.809498	0.866249	0.761642
H	-3.415406	0.782497	1.444621
H	-5.174039	1.240035	-2.233252
H	-5.623533	0.339544	-0.790433
H	-6.550964	1.747430	-1.266099
H	-4.105988	-0.926060	-0.143273
H	-2.693558	-0.684463	-1.147143
H	-2.599996	-2.724494	0.312687
H	-2.635465	-1.682535	1.741822
H	0.962830	-0.287478	-0.312557
H	2.009789	-3.495267	2.348230
H	4.381346	-2.981834	2.021271

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	1.721097
Cl2	C21	1.717130
O3	C15	1.316281
O3	C14	1.439375
O4	C15	1.207701
N5	C6	1.456768
N5	C11	1.443304
N5	C8	1.447358
C6	C7	1.532254
C6	H22	1.095288
C6	C12	1.533407
C7	H23	1.094172
C7	H24	1.093116
C7	C9	1.523892
C8	C10	1.521986
C8	H26	1.094208
C8	H25	1.102476
C9	C10	1.523001
C9	H28	1.094683
C9	H27	1.092772
C10	H30	1.094400
C10	H29	1.093037
C11	C13	1.535689
C11	H32	1.094683
C11	H31	1.095329
C12	H33	1.090977
C12	H34	1.089578
C12	H35	1.092141
C13	H37	1.093310
C13	H36	1.091417
C13	C14	1.511985
C14	H39	1.093363
C14	H38	1.092159
C15	C16	1.487291
C16	C18	1.391302
C16	C17	1.390622
C17	C19	1.384541
C17	H40	1.081032
C18	C20	1.381818
C18	H41	1.081010
C19	C21	1.391477
C20	H42	1.081167
C20	C21	1.386939

Solvation input


CPCM Dielectric	-0.01741597Eh
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	-1748.08544551	Eh
Nuclear Repulsion	1899.39877040	Eh
Electronic Energy	-3647.48421591	Eh
One Electron Energy	-6170.58220796	Eh
Two Electron Energy	2523.09799205	Eh
Potential Energy	-3491.09573332	Eh
Kinetic Energy	1743.01028781	Eh
Virial Ratio	2.00291172
Dispersion correction	-0.019701486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.14262	67.10119	-1.04143
y	20.97057	-20.97098	-0.00040
z	-9.48803	9.08282	-0.40521
μ [Debye]			2.84042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08544551	Eh
Final Single Point Energy	-1748.105147
CPCM Dielectric	-0.01741597	Eh
Nuclear Repulsion	1899.3987704	Eh
Dispersion correction	-0.019701486	Eh

Report data

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