piperalin_CONF67_gas

Title:	piperalin_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435197
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_CONF67_gas
Cl	4.065948	-2.487788	-1.550532
Cl	5.793177	-0.903311	0.542763
O	-0.780378	-1.293077	-0.162030
O	-0.733530	0.014157	1.663921
N	-3.357076	1.443777	-0.420522
C	-4.770315	1.588265	-0.742429
C	-5.555162	1.812081	0.551503
C	-2.787503	2.585142	0.266557
C	-5.015486	2.994335	1.348116
C	-3.518527	2.831606	1.577144
C	-2.545186	0.874052	-1.470467
C	-5.084336	2.664904	-1.789045
C	-2.669512	-0.647477	-1.519099
C	-2.211757	-1.327307	-0.244933
C	-0.177241	-0.609601	0.800309
C	1.305667	-0.704056	0.695846
C	1.932630	-1.463455	-0.284562
C	2.076043	-0.008606	1.621656
C	3.314674	-1.532070	-0.336131
C	3.454525	-0.071919	1.568155
C	4.081014	-0.832863	0.591044
H	-5.104735	0.632142	-1.158884
H	-5.479804	0.907251	1.161080
H	-6.613873	1.952276	0.319125
H	-2.796487	3.504921	-0.342744
H	-1.740681	2.366265	0.480909
H	-5.542691	3.075181	2.301172
H	-5.209272	3.930293	0.814962
H	-3.103296	3.714258	2.068885
H	-3.334073	1.978826	2.235961
H	-2.772266	1.281816	-2.466794
H	-1.501640	1.140636	-1.286273
H	-4.838453	3.670074	-1.446621
H	-4.541271	2.496897	-2.719831
H	-6.147594	2.655444	-2.032295
H	-3.712580	-0.930164	-1.686410
H	-2.113165	-1.039071	-2.375029
H	-2.484609	-2.383636	-0.249625
H	-2.664416	-0.849216	0.623411
H	1.354004	-2.011082	-1.013824
H	1.590918	0.582165	2.385913
H	4.056561	0.468067	2.285227

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	1.718307
Cl2	C21	1.714292
O3	C14	1.434186
O3	C15	1.325523
O4	C15	1.201814
N5	C6	1.456621
N5	C8	1.448863
N5	C11	1.444346
C6	H22	1.095191
C6	C7	1.529816
C6	C12	1.534003
C7	H23	1.093609
C7	H24	1.092942
C7	C9	1.524325
C8	H25	1.103323
C8	C10	1.520782
C8	H26	1.090729
C9	H28	1.094451
C9	C10	1.523096
C9	H27	1.092152
C10	H29	1.092383
C10	H30	1.093296
C11	H32	1.092695
C11	H31	1.100229
C11	C13	1.527374
C12	H34	1.090646
C12	H33	1.089991
C12	H35	1.090769
C13	H36	1.093570
C13	H37	1.093382
C13	C14	1.514994
C14	H39	1.089721
C14	H38	1.091009
C15	C16	1.489581
C16	C18	1.390775
C16	C17	1.389593
C17	C19	1.384707
C17	H40	1.080059
C18	C20	1.380972
C18	H41	1.080947
C19	C21	1.391338
C20	H42	1.080844
C20	C21	1.387901

Total SCF energy

	Value	Units
Total Energy	-1748.06779546	Eh
Nuclear Repulsion	1931.18920707	Eh
Electronic Energy	-3679.25700252	Eh
One Electron Energy	-6234.56466179	Eh
Two Electron Energy	2555.30765927	Eh
Potential Energy	-3491.11952157	Eh
Kinetic Energy	1743.05172612	Eh
Virial Ratio	2.00287775
Dispersion correction	-0.021049860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.93410	71.19054	-0.74357
y	29.75679	-29.62079	0.13600
z	-1.21493	0.88613	-0.32880
μ [Debye]			2.09524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06779546	Eh
Final Single Point Energy	-1748.08884532
Nuclear Repulsion	1931.18920707	Eh
Dispersion correction	-0.021049860	Eh

Report data

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