piperalin_CONF157_gas

Title:	piperalin_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435245
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_gas
Cl	3.483895	1.165257	-0.205916
Cl	5.614937	-1.146049	-0.149747
O	-0.890360	-1.285758	1.118807
O	-0.450061	-3.441695	1.510554
N	-3.674941	1.497040	-0.542878
C	-4.362992	1.602747	-1.824474
C	-5.240561	2.855296	-1.818225
C	-2.851560	2.647884	-0.227916
C	-4.446021	4.113208	-1.486869
C	-3.685489	3.918823	-0.182401
C	-2.988941	0.239265	-0.339130
C	-3.448395	1.548777	-3.053955
C	-2.997173	-0.175762	1.129631
C	-2.281137	-1.481152	1.393998
C	-0.087708	-2.338832	1.201609
C	1.320169	-2.000144	0.861943
C	1.708188	-0.710229	0.521661
C	2.267811	-3.017894	0.887122
C	3.029837	-0.438383	0.210218
C	3.585822	-2.748739	0.575301
C	3.974331	-1.460242	0.235325
H	-5.033727	0.738395	-1.882944
H	-6.025496	2.721461	-1.068722
H	-5.739274	2.956522	-2.785259
H	-2.017870	2.776313	-0.940647
H	-2.386472	2.489962	0.747577
H	-5.115472	4.973080	-1.416135
H	-3.742407	4.342142	-2.293056
H	-3.038358	4.774631	0.022561
H	-4.393705	3.845201	0.647637
H	-3.508704	-0.535245	-0.912076
H	-1.957641	0.259252	-0.724017
H	-2.755963	2.389555	-3.102849
H	-2.852659	0.634916	-3.071011
H	-4.041943	1.564016	-3.969088
H	-2.565583	0.605810	1.760038
H	-4.034670	-0.287649	1.452489
H	-2.673438	-2.283647	0.762934
H	-2.407439	-1.793338	2.433399
H	0.989141	0.095781	0.495489
H	1.968823	-4.022716	1.151332
H	4.324635	-3.537678	0.592580

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	1.717847
Cl2	C21	1.714230
O3	C14	1.431143
O3	C15	1.326677
O4	C15	1.201272
N5	C11	1.447103
N5	C6	1.458450
N5	C8	1.449689
C6	H22	1.095632
C6	C12	1.533305
C6	C7	1.529394
C7	H23	1.093522
C7	H24	1.092756
C7	C9	1.524281
C8	C10	1.520788
C8	H25	1.104318
C8	H26	1.092169
C9	H27	1.092038
C9	H28	1.094267
C9	C10	1.522443
C10	H29	1.092335
C10	H30	1.093596
C11	H31	1.094663
C11	C13	1.526294
C11	H32	1.100962
C12	H33	1.090303
C12	H35	1.090871
C12	H34	1.091024
C13	H37	1.092317
C13	H36	1.092949
C13	C14	1.512164
C14	H38	1.093682
C14	H39	1.092596
C15	C16	1.487347
C16	C18	1.390854
C16	C17	1.389328
C17	C19	1.384794
C17	H40	1.080447
C18	H41	1.081142
C18	C20	1.380880
C19	C21	1.391724
C20	C21	1.388073
C20	H42	1.081003

Total SCF energy

	Value	Units
Total Energy	-1748.06953029	Eh
Nuclear Repulsion	1894.56013020	Eh
Electronic Energy	-3642.62966049	Eh
One Electron Energy	-6160.86704380	Eh
Two Electron Energy	2518.23738331	Eh
Potential Energy	-3491.12064431	Eh
Kinetic Energy	1743.05111402	Eh
Virial Ratio	2.00287910
Dispersion correction	-0.019045630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.42494	64.81526	-0.60968
y	21.23679	-20.92777	0.30902
z	-10.14873	9.97565	-0.17308
μ [Debye]			1.79222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06953029	Eh
Final Single Point Energy	-1748.08857592
Nuclear Repulsion	1894.5601302	Eh
Dispersion correction	-0.019045630	Eh

Report data

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