piperalin_CONF178_octanol

Title:	piperalin_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435155
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_CONF178_octanol
Cl	3.559793	0.343935	2.511389
Cl	5.618881	-0.658878	0.360719
O	-0.912641	-1.703148	0.837519
O	-0.559034	-2.765859	-1.098579
N	-3.737488	1.406762	-0.404364
C	-3.202347	1.670126	-1.741500
C	-4.247543	2.436577	-2.553944
C	-4.089152	2.619591	0.313799
C	-4.687588	3.720253	-1.861573
C	-5.144941	3.412135	-0.442380
C	-2.947707	0.487330	0.392778
C	-1.839901	2.371369	-1.769640
C	-3.050516	-0.949989	-0.106269
C	-2.329597	-1.944395	0.779929
C	-0.155187	-2.128856	-0.155697
C	1.271420	-1.744666	0.010006
C	1.704142	-0.961322	1.074527
C	2.189084	-2.185342	-0.938420
C	3.042645	-0.626094	1.186986
C	3.524731	-1.851369	-0.825567
C	3.956371	-1.070091	0.236008
H	-3.069484	0.701673	-2.231699
H	-5.119669	1.791718	-2.698903
H	-3.847278	2.650615	-3.548227
H	-3.220066	3.267244	0.517658
H	-4.486311	2.333217	1.290934
H	-5.491090	4.197073	-2.428271
H	-3.863475	4.440071	-1.836268
H	-5.370265	4.331556	0.103660
H	-6.069906	2.827796	-0.475384
H	-1.892484	0.788937	0.472139
H	-3.340327	0.515512	1.413361
H	-1.509054	2.500792	-2.801766
H	-1.856928	3.360197	-1.309346
H	-1.069776	1.787626	-1.262431
H	-4.103994	-1.243337	-0.116840
H	-2.695502	-1.046742	-1.134160
H	-2.520909	-2.968948	0.457108
H	-2.661328	-1.853857	1.814429
H	1.011418	-0.604378	1.823735
H	1.866882	-2.794587	-1.771497
H	4.235157	-2.195670	-1.564445

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	1.721174
Cl2	C21	1.717145
O3	C15	1.319637
O3	C14	1.438500
O4	C15	1.207432
N5	C6	1.464127
N5	C11	1.450705
N5	C8	1.452715
C6	H22	1.093549
C6	C7	1.529689
C6	C12	1.532577
C7	H24	1.092988
C7	C9	1.523431
C7	H23	1.094285
C8	H26	1.092949
C8	H25	1.102871
C8	C10	1.521389
C9	H27	1.092758
C9	H28	1.094505
C9	C10	1.522569
C10	H30	1.094578
C10	H29	1.092825
C11	H32	1.093862
C11	C13	1.524960
C11	H31	1.100346
C12	H33	1.091556
C12	H34	1.090844
C12	H35	1.091380
C13	H36	1.093609
C13	H37	1.091767
C13	C14	1.514567
C14	H38	1.091111
C14	H39	1.090153
C15	C16	1.486697
C16	C17	1.390712
C16	C18	1.391335
C17	C19	1.384419
C17	H40	1.081013
C18	C20	1.381386
C18	H41	1.081208
C19	C21	1.391541
C20	H42	1.081290
C20	C21	1.386957

Solvation input


CPCM Dielectric	-0.01683705Eh
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	-1748.08742861	Eh
Nuclear Repulsion	1912.98800171	Eh
Electronic Energy	-3661.07543033	Eh
One Electron Energy	-6197.94365668	Eh
Two Electron Energy	2536.86822635	Eh
Potential Energy	-3491.09571283	Eh
Kinetic Energy	1743.00828422	Eh
Virial Ratio	2.00291401
Dispersion correction	-0.019684835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.12194	63.55507	-0.56688
y	21.78825	-21.51968	0.26857
z	-18.18641	18.41339	0.22698
μ [Debye]			1.69559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08742861	Eh
Final Single Point Energy	-1748.10711345
CPCM Dielectric	-0.01683705	Eh
Nuclear Repulsion	1912.98800171	Eh
Dispersion correction	-0.019684835	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License