piperalin_CONF80_gas

Title:	piperalin_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435189
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_CONF80_gas
Cl	5.082000	-1.373650	-0.942589
Cl	5.130107	-0.332426	2.020469
O	-1.126114	-1.168070	-0.029298
O	-0.087555	-1.753000	-1.920371
N	-3.727823	1.234465	-0.209891
C	-3.072282	2.528049	-0.059635
C	-3.162150	3.293119	-1.380707
C	-5.115069	1.318991	-0.618442
C	-4.598617	3.423814	-1.872864
C	-5.249020	2.049211	-1.945475
C	-3.507199	0.320248	0.887868
C	-3.571941	3.365946	1.123110
C	-3.462240	-1.135658	0.428122
C	-2.409198	-1.407220	-0.622218
C	-0.053573	-1.374283	-0.780592
C	1.211742	-1.093920	-0.046927
C	2.407045	-1.319486	-0.718603
C	1.238721	-0.626311	1.263152
C	3.618728	-1.086232	-0.092112
C	2.448310	-0.391609	1.890320
C	3.641409	-0.621151	1.219969
H	-2.013155	2.313357	0.119527
H	-2.575452	2.755922	-2.130887
H	-2.702379	4.277567	-1.265004
H	-5.747674	1.810655	0.141657
H	-5.511921	0.306809	-0.725098
H	-4.618699	3.910144	-2.850367
H	-5.173838	4.068314	-1.200839
H	-6.304737	2.131126	-2.213626
H	-4.764172	1.454944	-2.725320
H	-2.551649	0.567206	1.356818
H	-4.265325	0.418681	1.681363
H	-3.473040	2.826308	2.066189
H	-2.986312	4.281800	1.213151
H	-4.617651	3.658377	1.023691
H	-3.306280	-1.783682	1.295010
H	-4.426658	-1.430602	0.005905
H	-2.547016	-0.747853	-1.480796
H	-2.462958	-2.440467	-0.973033
H	2.391039	-1.680873	-1.737767
H	0.320561	-0.445362	1.803423
H	2.474686	-0.030798	2.909023

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	1.716708
Cl2	C21	1.714755
O3	C14	1.433545
O3	C15	1.325636
O4	C15	1.201531
N5	C8	1.448623
N5	C11	1.445525
N5	C6	1.457968
C6	C12	1.533172
C6	C7	1.529261
C6	H22	1.095418
C7	H24	1.092664
C7	C9	1.524053
C7	H23	1.093419
C8	C10	1.520586
C8	H25	1.104388
C8	H26	1.092419
C9	C10	1.522442
C9	H27	1.091985
C9	H28	1.094476
C10	H29	1.092316
C10	H30	1.093796
C11	C13	1.527432
C11	H32	1.101852
C11	H31	1.092693
C12	H33	1.091049
C12	H35	1.090371
C12	H34	1.090806
C13	H36	1.093505
C13	H37	1.093326
C13	C14	1.511905
C14	H38	1.091290
C14	H39	1.092502
C15	C16	1.489258
C16	C17	1.389524
C16	C18	1.391292
C17	C19	1.383862
C17	H40	1.081458
C18	C20	1.382581
C18	H41	1.080580
C19	C21	1.392254
C20	H42	1.081035
C20	C21	1.387640

Total SCF energy

	Value	Units
Total Energy	-1748.07052598	Eh
Nuclear Repulsion	1912.45847541	Eh
Electronic Energy	-3660.52900139	Eh
One Electron Energy	-6196.79725715	Eh
Two Electron Energy	2536.26825575	Eh
Potential Energy	-3491.11564500	Eh
Kinetic Energy	1743.04511902	Eh
Virial Ratio	2.00288312
Dispersion correction	-0.019978504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.03994	72.69304	-1.34690
y	25.64034	-25.13531	0.50503
z	-4.13286	4.99190	0.85905
μ [Debye]			4.25867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07052598	Eh
Final Single Point Energy	-1748.09050448
Nuclear Repulsion	1912.45847541	Eh
Dispersion correction	-0.019978504	Eh

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