piperalin_CONF46_gas

Title:	piperalin_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435205
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_CONF46_gas
Cl	4.487073	-3.893044	0.559258
Cl	6.218014	-1.308744	0.102982
O	-0.223893	0.246227	0.315753
O	-0.419240	-1.964783	0.617934
N	-4.138720	1.744479	-0.458800
C	-5.429601	1.845278	0.213941
C	-5.561367	3.233111	0.841336
C	-3.936334	2.749109	-1.484205
C	-5.366260	4.345398	-0.181821
C	-4.041747	4.152396	-0.906335
C	-3.809530	0.404531	-0.898457
C	-6.639677	1.494096	-0.659626
C	-2.305999	0.150808	-0.966284
C	-1.643310	0.430583	0.369871
C	0.254638	-0.984285	0.444285
C	1.740334	-1.018064	0.357320
C	2.363696	-2.253235	0.480140
C	2.510910	0.123138	0.158183
C	3.741329	-2.354146	0.404574
C	3.887584	0.024094	0.082351
C	4.509318	-1.210168	0.203553
H	-5.403685	1.119788	1.034620
H	-4.804230	3.331371	1.624223
H	-6.535059	3.321729	1.329213
H	-4.644757	2.638707	-2.323842
H	-2.941315	2.615453	-1.914060
H	-5.396372	5.319761	0.310058
H	-6.186853	4.344132	-0.905339
H	-3.924913	4.886080	-1.706909
H	-3.215969	4.308521	-0.206180
H	-4.242062	-0.301341	-0.182588
H	-4.254357	0.155573	-1.875186
H	-6.559813	0.486447	-1.069681
H	-7.555535	1.529102	-0.068111
H	-6.769675	2.178187	-1.498529
H	-2.150594	-0.890578	-1.255364
H	-1.839809	0.762988	-1.742481
H	-2.075214	-0.196737	1.152944
H	-1.786060	1.471035	0.653257
H	1.768760	-3.142771	0.634795
H	2.045156	1.092746	0.061423
H	4.491237	0.907417	-0.071683

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	1.717052
Cl2	C21	1.714489
O3	C14	1.432362
O3	C15	1.326526
O4	C15	1.202348
N5	C6	1.459149
N5	C11	1.448145
N5	C8	1.449723
C6	H22	1.095683
C6	C12	1.533210
C6	C7	1.528747
C7	C9	1.523844
C7	H24	1.092682
C7	H23	1.093537
C8	H26	1.092109
C8	H25	1.104102
C8	C10	1.521269
C9	H27	1.091895
C9	H28	1.094008
C9	C10	1.522007
C10	H29	1.092182
C10	H30	1.093847
C11	H32	1.101749
C11	H31	1.094444
C11	C13	1.526297
C12	H33	1.090816
C12	H35	1.090247
C12	H34	1.090831
C13	H37	1.092968
C13	C14	1.517478
C13	H36	1.091880
C14	H38	1.092371
C14	H39	1.087762
C15	C16	1.488622
C16	C17	1.388997
C16	C18	1.391325
C17	H40	1.081268
C17	C19	1.383389
C18	C20	1.382314
C18	H41	1.080013
C19	C21	1.392445
C20	H42	1.080918
C20	C21	1.387316

Total SCF energy

	Value	Units
Total Energy	-1748.07027908	Eh
Nuclear Repulsion	1853.48682782	Eh
Electronic Energy	-3601.55710691	Eh
One Electron Energy	-6078.87027034	Eh
Two Electron Energy	2477.31316343	Eh
Potential Energy	-3491.11965518	Eh
Kinetic Energy	1743.04937610	Eh
Virial Ratio	2.00288053
Dispersion correction	-0.019251639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.02369	81.06649	-0.95720
y	41.58755	-40.28359	1.30396
z	-8.67980	8.34388	-0.33591
μ [Debye]			4.19925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07027908	Eh
Final Single Point Energy	-1748.08953072
Nuclear Repulsion	1853.48682782	Eh
Dispersion correction	-0.019251639	Eh

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