piperalin_CONF98_octanol

Title:	piperalin_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435089
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_CONF98_octanol
Cl	3.251737	0.351949	2.729665
Cl	5.583276	-0.572791	0.838112
O	-0.914668	-1.845051	0.558319
O	-0.314197	-2.870170	-1.336775
N	-3.357954	1.344332	-1.002408
C	-2.717274	2.657098	-0.940002
C	-3.231028	3.518890	-2.093483
C	-4.806723	1.411696	-0.927560
C	-4.750447	3.633817	-2.094389
C	-5.377875	2.247011	-2.063332
C	-2.787265	0.375752	-0.087345
C	-2.842959	3.373020	0.407507
C	-2.921377	-1.053830	-0.604586
C	-2.313833	-2.084110	0.324484
C	-0.037915	-2.238427	-0.345844
C	1.347999	-1.814205	-0.014982
C	1.626715	-1.021898	1.093292
C	2.383728	-2.213734	-0.853618
C	2.929180	-0.634924	1.357538
C	3.684486	-1.831191	-0.587137
C	3.962271	-1.041282	0.518655
H	-1.648990	2.485288	-1.110822
H	-2.906708	3.068276	-3.036584
H	-2.768397	4.507945	-2.043063
H	-5.157075	1.813276	0.038578
H	-5.210918	0.399262	-0.993632
H	-5.084702	4.185166	-2.976539
H	-5.087651	4.210806	-1.227712
H	-6.463228	2.313284	-1.954248
H	-5.185857	1.735707	-3.012019
H	-1.725793	0.610616	0.027088
H	-3.224445	0.438554	0.923127
H	-2.276495	4.306281	0.391148
H	-3.872738	3.624198	0.664786
H	-2.438715	2.769559	1.222548
H	-3.974799	-1.327420	-0.711945
H	-2.481558	-1.127245	-1.601643
H	-2.464027	-3.095955	-0.054872
H	-2.766093	-2.028321	1.314727
H	0.839776	-0.694113	1.757972
H	2.183262	-2.828418	-1.720240
H	4.487314	-2.145592	-1.239709

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	1.720667
Cl2	C21	1.717322
O3	C15	1.319451
O3	C14	1.438572
O4	C15	1.207218
N5	C8	1.452264
N5	C11	1.449542
N5	C6	1.462094
C6	C12	1.531052
C6	C7	1.528773
C6	H22	1.095413
C7	H24	1.093069
C7	H23	1.094384
C7	C9	1.523760
C8	C10	1.521165
C8	H26	1.092136
C8	H25	1.103375
C9	C10	1.522452
C9	H27	1.092658
C9	H28	1.094419
C10	H29	1.092832
C10	H30	1.094673
C11	C13	1.526181
C11	H32	1.102780
C11	H31	1.093151
C12	H34	1.090746
C12	H33	1.091845
C12	H35	1.091728
C13	H37	1.092224
C13	H36	1.093652
C13	C14	1.514516
C14	H38	1.091008
C14	H39	1.090061
C15	C16	1.486671
C16	C18	1.391283
C16	C17	1.390577
C17	C19	1.384193
C17	H40	1.080979
C18	C20	1.381782
C18	H41	1.081229
C19	C21	1.391448
C20	C21	1.387046
C20	H42	1.081310

Solvation input


CPCM Dielectric	-0.01734193Eh
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	-1748.08884443	Eh
Nuclear Repulsion	1904.75389096	Eh
Electronic Energy	-3652.84273539	Eh
One Electron Energy	-6181.52139840	Eh
Two Electron Energy	2528.67866301	Eh
Potential Energy	-3491.10099997	Eh
Kinetic Energy	1743.01215554	Eh
Virial Ratio	2.00291260
Dispersion correction	-0.019405002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.50457	64.54724	-0.95734
y	22.10177	-21.83230	0.26947
z	-19.27879	19.70954	0.43075
μ [Debye]			2.75484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08884443	Eh
Final Single Point Energy	-1748.10824943
CPCM Dielectric	-0.01734193	Eh
Nuclear Repulsion	1904.75389096	Eh
Dispersion correction	-0.019405002	Eh

Report data

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