piperalin_CONF38_octanol

Title:	piperalin_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435117
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_CONF38_octanol
Cl	4.581019	-2.982157	1.254031
Cl	5.394314	0.053597	1.326546
O	-0.742664	-0.639306	-1.090644
O	-0.333441	-2.787979	-0.629768
N	-3.650724	1.388602	-0.443169
C	-3.062591	2.687419	-0.132415
C	-3.445049	3.680242	-1.230162
C	-5.097051	1.419796	-0.560539
C	-4.954330	3.769274	-1.426104
C	-5.538287	2.380746	-1.652412
C	-3.178929	0.297279	0.386785
C	-3.391527	3.221882	1.264269
C	-3.061464	-1.007369	-0.395983
C	-2.077317	-0.931747	-1.543997
C	0.005385	-1.629488	-0.643819
C	1.335121	-1.167024	-0.166507
C	2.234085	-2.133913	0.267698
C	1.698342	0.176259	-0.133389
C	3.484490	-1.765746	0.727300
C	2.948218	0.544601	0.330007
C	3.844976	-0.421874	0.759755
H	-1.976344	2.552874	-0.176761
H	-2.980638	3.359045	-2.167724
H	-3.027704	4.662638	-0.995361
H	-5.586143	1.691377	0.390152
H	-5.451227	0.414548	-0.800438
H	-5.184833	4.422855	-2.270954
H	-5.423050	4.227903	-0.549767
H	-6.629583	2.418332	-1.683969
H	-5.206472	1.995905	-2.621490
H	-2.198569	0.558676	0.793758
H	-3.824327	0.129034	1.261446
H	-3.084276	2.521397	2.043508
H	-2.858679	4.156972	1.447714
H	-4.454611	3.421871	1.405636
H	-2.797292	-1.819871	0.285325
H	-4.030021	-1.280636	-0.824742
H	-2.328553	-0.104575	-2.204177
H	-2.080584	-1.847828	-2.134598
H	1.961502	-3.180380	0.247817
H	1.017043	0.948430	-0.461878
H	3.229651	1.588401	0.358011

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	1.720313
Cl2	C21	1.716908
O3	C14	1.439566
O3	C15	1.318973
O4	C15	1.207105
N5	C11	1.449966
N5	C8	1.451417
N5	C6	1.459244
C6	C12	1.531201
C6	C7	1.528732
C6	H22	1.095446
C7	H24	1.092891
C7	H23	1.094471
C7	C9	1.524549
C8	C10	1.519967
C8	H26	1.092481
C8	H25	1.103078
C9	H28	1.094534
C9	H27	1.092736
C9	C10	1.523230
C10	H29	1.092399
C10	H30	1.094219
C11	C13	1.525985
C11	H32	1.099944
C11	H31	1.093189
C12	H34	1.091775
C12	H33	1.091923
C12	H35	1.090930
C13	H37	1.093898
C13	C14	1.514001
C13	H36	1.092761
C14	H39	1.089965
C14	H38	1.087736
C15	C16	1.486572
C16	C17	1.389800
C16	C18	1.391918
C17	H40	1.081568
C17	C19	1.382134
C18	C20	1.382968
C18	H41	1.080889
C19	C21	1.391760
C20	C21	1.386698
C20	H42	1.081438

Solvation input


CPCM Dielectric	-0.01563159Eh
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	-1748.08853306	Eh
Nuclear Repulsion	1906.80853907	Eh
Electronic Energy	-3654.89707213	Eh
One Electron Energy	-6185.54957347	Eh
Two Electron Energy	2530.65250134	Eh
Potential Energy	-3491.11884154	Eh
Kinetic Energy	1743.03030849	Eh
Virial Ratio	2.00290197
Dispersion correction	-0.020140320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.58501	71.27904	-1.30597
y	32.74495	-31.09559	1.64936
z	-11.57289	11.41430	-0.15859
μ [Debye]			5.36260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08853306	Eh
Final Single Point Energy	-1748.10867338
CPCM Dielectric	-0.01563159	Eh
Nuclear Repulsion	1906.80853907	Eh
Dispersion correction	-0.020140320	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License