piperalin_CONF157_octanol

Title:	piperalin_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435165
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_CONF157_octanol
Cl	3.556433	1.186906	0.020847
Cl	5.657344	-1.147129	-0.026406
O	-0.870495	-1.290716	1.120520
O	-0.466547	-3.474111	1.352262
N	-3.689005	1.511719	-0.522510
C	-4.396556	1.594771	-1.798945
C	-5.268343	2.851391	-1.805853
C	-2.850472	2.667222	-0.255937
C	-4.463062	4.113529	-1.520555
C	-3.671523	3.947289	-0.230355
C	-2.989524	0.257040	-0.321853
C	-3.502795	1.515845	-3.040180
C	-2.969871	-0.152993	1.147779
C	-2.271372	-1.470079	1.391938
C	-0.086011	-2.349624	1.130322
C	1.331506	-2.013006	0.835812
C	1.739579	-0.706238	0.591345
C	2.266639	-3.042757	0.808124
C	3.070569	-0.436107	0.323797
C	3.595147	-2.772680	0.541921
C	4.002585	-1.469055	0.300230
H	-5.068492	0.730454	-1.833032
H	-6.044918	2.742504	-1.042423
H	-5.783764	2.931218	-2.766444
H	-2.033061	2.768838	-0.990310
H	-2.364525	2.531996	0.713075
H	-5.129041	4.977120	-1.453101
H	-3.777966	4.320970	-2.348421
H	-3.008635	4.800853	-0.069349
H	-4.358541	3.913532	0.620913
H	-3.511107	-0.525072	-0.881386
H	-1.965447	0.287348	-0.724221
H	-2.815963	2.358977	-3.126275
H	-2.903189	0.603541	-3.046915
H	-4.115233	1.502728	-3.943745
H	-2.517808	0.621994	1.772860
H	-3.999391	-0.267309	1.495520
H	-2.675544	-2.253484	0.745942
H	-2.395626	-1.789420	2.429068
H	1.033466	0.112338	0.607315
H	1.963115	-4.064144	0.992016
H	4.318919	-3.575909	0.520903

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	1.721050
Cl2	C21	1.717136
O3	C14	1.438157
O3	C15	1.317876
O4	C15	1.207699
N5	C11	1.450433
N5	C6	1.461784
N5	C8	1.452373
C6	H22	1.095310
C6	C12	1.531569
C6	C7	1.529429
C7	H23	1.094418
C7	H24	1.093054
C7	C9	1.524095
C8	C10	1.520970
C8	H25	1.103535
C8	H26	1.092435
C9	H27	1.092642
C9	H28	1.094418
C9	C10	1.522756
C10	H29	1.092664
C10	H30	1.094436
C11	H31	1.093995
C11	C13	1.525887
C11	H32	1.100705
C12	H33	1.090881
C12	H35	1.091642
C12	H34	1.091729
C13	H37	1.092659
C13	H36	1.093477
C13	C14	1.510705
C14	H38	1.092881
C14	H39	1.092271
C15	C16	1.486406
C16	C18	1.391268
C16	C17	1.390658
C17	C19	1.384228
C17	H40	1.081165
C18	H41	1.081284
C18	C20	1.381571
C19	C21	1.391471
C20	C21	1.387032
C20	H42	1.081418

Solvation input


CPCM Dielectric	-0.01727109Eh
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	-1748.08971408	Eh
Nuclear Repulsion	1891.38327363	Eh
Electronic Energy	-3639.47298772	Eh
One Electron Energy	-6154.57627287	Eh
Two Electron Energy	2515.10328515	Eh
Potential Energy	-3491.09977192	Eh
Kinetic Energy	1743.01005784	Eh
Virial Ratio	2.00291430
Dispersion correction	-0.018986881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.93536	65.28413	-0.65123
y	21.22354	-20.87821	0.34534
z	-11.35790	11.11969	-0.23821
μ [Debye]			1.96902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08971408	Eh
Final Single Point Energy	-1748.10870096
CPCM Dielectric	-0.01727109	Eh
Nuclear Repulsion	1891.38327363	Eh
Dispersion correction	-0.018986881	Eh

Report data

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