piperalin_CONF105_gas

Title:	piperalin_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435259
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_CONF105_gas
Cl	4.680287	-1.210850	2.166447
Cl	5.544447	-0.484583	-0.770327
O	-0.950243	-1.794656	-0.540886
O	-0.489851	-2.099484	1.629015
N	-3.855282	1.458295	-0.417867
C	-4.353633	2.257395	-1.532186
C	-5.423921	3.220892	-1.018460
C	-3.296283	2.249619	0.661543
C	-4.910133	4.092758	0.120530
C	-4.329611	3.215997	1.221848
C	-3.004470	0.358265	-0.820385
C	-3.272521	2.981841	-2.342865
C	-3.095505	-0.820973	0.144366
C	-2.343740	-2.049463	-0.331029
C	-0.141514	-1.827217	0.511706
C	1.261575	-1.492689	0.147388
C	2.209969	-1.503786	1.162265
C	1.647515	-1.167558	-1.149089
C	3.530625	-1.193992	0.891722
C	2.967202	-0.859604	-1.421333
C	3.914032	-0.870670	-0.407324
H	-4.849947	1.556298	-2.212564
H	-6.273036	2.631993	-0.660956
H	-5.789095	3.836440	-1.844208
H	-2.395759	2.808095	0.351100
H	-2.970281	1.577070	1.457407
H	-5.718154	4.714544	0.511578
H	-4.144173	4.783882	-0.243920
H	-3.872063	3.825282	2.004433
H	-5.131477	2.639281	1.690833
H	-3.337622	0.016396	-1.805836
H	-1.953929	0.664260	-0.945013
H	-2.535548	2.283950	-2.742812
H	-3.720281	3.499333	-3.192474
H	-2.731778	3.726068	-1.757929
H	-2.751753	-0.548104	1.143733
H	-4.147053	-1.100422	0.248375
H	-2.710883	-2.371243	-1.306594
H	-2.473146	-2.875728	0.370003
H	1.914923	-1.755116	2.171681
H	0.925437	-1.151957	-1.952268
H	3.272776	-0.606978	-2.426899

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	1.716663
Cl2	C21	1.714377
O3	C15	1.327800
O3	C14	1.432062
O4	C15	1.201602
N5	C11	1.447746
N5	C6	1.458980
N5	C8	1.450448
C6	H22	1.095801
C6	C7	1.528973
C6	C12	1.533240
C7	H23	1.093438
C7	C9	1.523623
C7	H24	1.092754
C8	H26	1.091787
C8	C10	1.521708
C8	H25	1.104180
C9	C10	1.522701
C9	H27	1.091986
C9	H28	1.094153
C10	H29	1.092253
C10	H30	1.093406
C11	C13	1.526314
C11	H31	1.094979
C11	H32	1.101273
C12	H35	1.090150
C12	H34	1.090927
C12	H33	1.090935
C13	H37	1.093006
C13	H36	1.091493
C13	C14	1.516687
C14	H38	1.090900
C14	H39	1.091286
C15	C16	1.487715
C16	C17	1.389082
C16	C18	1.391227
C17	C19	1.383220
C17	H40	1.081268
C18	C20	1.382218
C18	H41	1.080156
C19	C21	1.392501
C20	H42	1.080906
C20	C21	1.387380

Total SCF energy

	Value	Units
Total Energy	-1748.06859043	Eh
Nuclear Repulsion	1889.47600627	Eh
Electronic Energy	-3637.54459670	Eh
One Electron Energy	-6150.79068102	Eh
Two Electron Energy	2513.24608432	Eh
Potential Energy	-3491.11562280	Eh
Kinetic Energy	1743.04703237	Eh
Virial Ratio	2.00288091
Dispersion correction	-0.019301744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.34716	70.52869	-0.81847
y	28.35195	-28.04277	0.30919
z	-12.30528	11.22626	-1.07903
μ [Debye]			3.53099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06859043	Eh
Final Single Point Energy	-1748.08789217
Nuclear Repulsion	1889.47600627	Eh
Dispersion correction	-0.019301744	Eh

Report data

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