piperalin_CONF187_octanol

Title:	piperalin_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435148
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_CONF187_octanol
Cl	3.298144	0.248720	2.658256
Cl	5.420859	-0.332946	0.414932
O	-1.006717	-1.927750	0.740239
O	-0.573862	-2.764297	-1.289064
N	-3.608090	1.303288	-0.454300
C	-2.820829	1.654912	-1.639119
C	-3.678820	2.517040	-2.566526
C	-4.068761	2.466173	0.284795
C	-4.217723	3.755919	-1.863696
C	-4.943767	3.353829	-0.587044
C	-2.995488	0.295049	0.391155
C	-1.467476	2.313856	-1.351202
C	-3.110996	-1.103142	-0.209113
C	-2.419635	-2.170279	0.613672
C	-0.218368	-2.202689	-0.280651
C	1.177338	-1.737585	-0.063745
C	1.550388	-1.042932	1.081947
C	2.122570	-1.991467	-1.052632
C	2.856754	-0.610158	1.233977
C	3.426053	-1.559417	-0.900836
C	3.798054	-0.866834	0.241862
H	-2.610711	0.723921	-2.173752
H	-4.518943	1.914784	-2.925524
H	-3.094160	2.795698	-3.446984
H	-3.242624	3.065065	0.703163
H	-4.651592	2.115843	1.140330
H	-4.888365	4.304657	-2.529458
H	-3.399021	4.440674	-1.621666
H	-5.247175	4.235896	-0.017532
H	-5.858395	2.809154	-0.841622
H	-1.947053	0.525464	0.630014
H	-3.522390	0.294734	1.349359
H	-1.555497	3.253757	-0.805118
H	-0.808549	1.661061	-0.776362
H	-0.954734	2.530942	-2.290034
H	-4.167455	-1.379713	-0.263298
H	-2.737706	-1.127359	-1.234105
H	-2.593844	-3.163882	0.197868
H	-2.785006	-2.168642	1.640604
H	0.835857	-0.827941	1.863892
H	1.848489	-2.527493	-1.950575
H	4.157007	-1.758037	-1.672258

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	1.720775
Cl2	C21	1.717116
O3	C15	1.318826
O3	C14	1.439158
O4	C15	1.207757
N5	C6	1.465338
N5	C11	1.451420
N5	C8	1.452853
C6	H22	1.093950
C6	C7	1.529541
C6	C12	1.532536
C7	H24	1.093016
C7	C9	1.522894
C7	H23	1.094257
C8	H26	1.092869
C8	H25	1.102817
C8	C10	1.521076
C9	H27	1.092755
C9	H28	1.094413
C9	C10	1.522714
C10	H30	1.094543
C10	H29	1.092906
C11	H32	1.093518
C11	C13	1.525976
C11	H31	1.099709
C12	H35	1.091529
C12	H33	1.090582
C12	H34	1.091223
C13	H36	1.093404
C13	H37	1.091119
C13	C14	1.514509
C14	H38	1.091095
C14	H39	1.089994
C15	C16	1.487066
C16	C17	1.390798
C16	C18	1.391336
C17	C19	1.384557
C17	H40	1.080839
C18	C20	1.381585
C18	H41	1.081086
C19	C21	1.391481
C20	C21	1.387016
C20	H42	1.081127

Solvation input


CPCM Dielectric	-0.01699434Eh
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	-1748.08710015	Eh
Nuclear Repulsion	1933.89981316	Eh
Electronic Energy	-3681.98691330	Eh
One Electron Energy	-6239.76697668	Eh
Two Electron Energy	2557.78006338	Eh
Potential Energy	-3491.09665542	Eh
Kinetic Energy	1743.00955527	Eh
Virial Ratio	2.00291309
Dispersion correction	-0.020190903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.33228	59.75664	-0.57564
y	20.47862	-20.23293	0.24569
z	-18.15681	18.43782	0.28102
μ [Debye]			1.74386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08710015	Eh
Final Single Point Energy	-1748.10729105
CPCM Dielectric	-0.01699434	Eh
Nuclear Repulsion	1933.89981316	Eh
Dispersion correction	-0.020190903	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License