piperalin_CONF244_gas

Title:	piperalin_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435225
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_CONF244_gas
Cl	3.576886	1.116209	-0.052878
Cl	5.659637	-1.236467	0.083087
O	-0.888805	-1.247569	1.076276
O	-0.516815	-3.413610	1.487274
N	-3.160090	1.694704	-0.780176
C	-4.531014	2.061996	-0.441012
C	-4.689792	3.577912	-0.570713
C	-2.754585	2.113143	-2.107814
C	-4.287503	4.086522	-1.948376
C	-2.875956	3.619292	-2.273032
C	-2.802558	0.320234	-0.514513
C	-5.613414	1.304161	-1.218284
C	-2.952663	-0.073369	0.951245
C	-2.297118	-1.399900	1.270152
C	-0.116491	-2.319265	1.195571
C	1.311998	-2.008395	0.919847
C	1.738855	-0.725133	0.601027
C	2.237657	-3.044648	0.978409
C	3.076732	-0.478761	0.342153
C	3.572145	-2.800454	0.720308
C	3.999247	-1.518963	0.400959
H	-4.671684	1.826191	0.618000
H	-4.057106	4.054464	0.183181
H	-5.721258	3.855613	-0.340371
H	-3.324910	1.608556	-2.907279
H	-1.712187	1.816437	-2.250352
H	-4.350355	5.176300	-1.981959
H	-4.983718	3.718683	-2.708598
H	-2.595471	3.898049	-3.291287
H	-2.165211	4.106253	-1.599552
H	-3.358925	-0.403402	-1.136847
H	-1.753508	0.207102	-0.798554
H	-5.571090	1.488487	-2.292188
H	-5.537325	0.225543	-1.071567
H	-6.604385	1.604539	-0.875329
H	-2.534509	0.713061	1.584803
H	-4.007334	-0.168301	1.223023
H	-2.676518	-2.195310	0.622636
H	-2.494393	-1.696256	2.302894
H	1.038963	0.096530	0.551839
H	1.909142	-4.044512	1.225331
H	4.294096	-3.603779	0.763758

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	1.717595
Cl2	C21	1.713984
O3	C15	1.326361
O3	C14	1.429734
O4	C15	1.201225
N5	C8	1.449879
N5	C6	1.459236
N5	C11	1.444844
C6	C7	1.529717
C6	H22	1.094029
C6	C12	1.532989
C7	H24	1.092748
C7	H23	1.093503
C7	C9	1.522654
C8	C10	1.520037
C8	H25	1.104094
C8	H26	1.093135
C9	C10	1.521897
C9	H27	1.092105
C9	H28	1.094513
C10	H29	1.092346
C10	H30	1.093556
C11	C13	1.525091
C11	H31	1.104759
C11	H32	1.092696
C12	H35	1.090811
C12	H34	1.091207
C12	H33	1.090430
C13	H37	1.093255
C13	H36	1.093033
C13	C14	1.513646
C14	H39	1.092383
C14	H38	1.093571
C15	C16	1.487698
C16	C18	1.390717
C16	C17	1.389466
C17	C19	1.384785
C17	H40	1.080462
C18	C20	1.380980
C18	H41	1.081028
C19	C21	1.391586
C20	C21	1.388027
C20	H42	1.080940

Total SCF energy

	Value	Units
Total Energy	-1748.06899195	Eh
Nuclear Repulsion	1893.16645038	Eh
Electronic Energy	-3641.23544234	Eh
One Electron Energy	-6158.06234481	Eh
Two Electron Energy	2516.82690247	Eh
Potential Energy	-3491.12214580	Eh
Kinetic Energy	1743.05315384	Eh
Virial Ratio	2.00287762
Dispersion correction	-0.019163025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.30920	68.48770	-0.82150
y	21.01018	-20.75594	0.25423
z	-11.35674	11.21405	-0.14269
μ [Debye]			2.21568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06899195	Eh
Final Single Point Energy	-1748.08815498
Nuclear Repulsion	1893.16645038	Eh
Dispersion correction	-0.019163025	Eh

Report data

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