piperalin_CONF70_gas

Title:	piperalin_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435195
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_CONF70_gas
Cl	3.500816	1.391592	-0.274171
Cl	5.402956	-1.113292	-0.198810
O	-1.010058	-0.553816	1.368998
O	-0.778277	-2.746468	1.769744
N	-3.158501	1.129154	-0.690255
C	-4.561053	1.518537	-0.767374
C	-4.716456	2.929155	-0.195136
C	-2.263254	2.013287	-1.407468
C	-3.800755	3.928355	-0.892543
C	-2.362194	3.429199	-0.858215
C	-2.906765	-0.283289	-0.867491
C	-5.184700	1.402702	-2.163720
C	-3.190808	-1.088148	0.399179
C	-2.421737	-0.593117	1.609350
C	-0.322617	-1.685642	1.435363
C	1.099734	-1.497042	1.039065
C	1.591950	-0.267082	0.620261
C	1.946545	-2.599625	1.074400
C	2.917448	-0.139988	0.240008
C	3.268587	-2.474171	0.695433
C	3.760524	-1.246511	0.274745
H	-5.117285	0.841526	-0.110646
H	-4.466861	2.899236	0.869335
H	-5.760363	3.243711	-0.267941
H	-2.445180	2.026994	-2.495438
H	-1.243267	1.645327	-1.275025
H	-3.878532	4.907059	-0.414258
H	-4.116892	4.072770	-1.930148
H	-1.706561	4.092236	-1.426986
H	-2.001717	3.427710	0.174365
H	-3.473475	-0.724580	-1.700683
H	-1.856556	-0.411945	-1.137953
H	-5.100981	0.392116	-2.564648
H	-6.247662	1.643662	-2.122606
H	-4.726952	2.078036	-2.886738
H	-4.254031	-1.040792	0.652549
H	-2.976384	-2.142991	0.214815
H	-2.637751	-1.205894	2.486003
H	-2.688129	0.439814	1.824435
H	0.951422	0.602431	0.585796
H	1.564758	-3.557759	1.397925
H	3.929676	-3.328965	0.720009

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	1.717683
Cl2	C21	1.714522
O3	C14	1.432533
O3	C15	1.325900
O4	C15	1.201994
N5	C11	1.445607
N5	C6	1.457641
N5	C8	1.448293
C6	C12	1.533667
C6	C7	1.530180
C6	H22	1.095002
C7	H23	1.093751
C7	H24	1.092698
C7	C9	1.524233
C8	C10	1.521931
C8	H26	1.092387
C8	H25	1.103161
C9	H28	1.094268
C9	H27	1.092093
C9	C10	1.523087
C10	H29	1.092233
C10	H30	1.093694
C11	H31	1.100049
C11	C13	1.527394
C11	H32	1.092081
C12	H35	1.090121
C12	H34	1.090706
C12	H33	1.090429
C13	C14	1.516918
C13	H37	1.092090
C13	H36	1.094021
C14	H39	1.088197
C14	H38	1.091182
C15	C16	1.488524
C16	C18	1.390693
C16	C17	1.389415
C17	C19	1.384807
C17	H40	1.080517
C18	H41	1.080949
C18	C20	1.380996
C19	C21	1.391538
C20	C21	1.387851
C20	H42	1.080886

Total SCF energy

	Value	Units
Total Energy	-1748.06864095	Eh
Nuclear Repulsion	1946.93271149	Eh
Electronic Energy	-3695.00135244	Eh
One Electron Energy	-6265.77096286	Eh
Two Electron Energy	2570.76961042	Eh
Potential Energy	-3491.12378108	Eh
Kinetic Energy	1743.05514012	Eh
Virial Ratio	2.00287627
Dispersion correction	-0.020885801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.51813	64.70670	-0.81143
y	16.54233	-16.24761	0.29472
z	-9.03322	8.78728	-0.24594
μ [Debye]			2.28163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06864095	Eh
Final Single Point Energy	-1748.08952675
Nuclear Repulsion	1946.93271149	Eh
Dispersion correction	-0.020885801	Eh

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