piperalin_CONF19_gas

Title:	piperalin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435235
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_CONF19_gas
Cl	3.487831	0.692294	1.841817
Cl	4.495260	0.237763	-1.103756
O	-1.536002	-2.382974	-0.308023
O	-1.290249	-1.540721	1.751287
N	-2.501381	0.428667	-0.694107
C	-2.810367	1.340223	0.409510
C	-1.554791	2.128335	0.784314
C	-1.965757	1.098560	-1.865940
C	-0.974984	2.882926	-0.403075
C	-0.718629	1.907432	-1.541537
C	-3.576603	-0.484399	-1.038296
C	-4.004599	2.272856	0.169005
C	-3.839201	-1.556770	0.018858
C	-2.890712	-2.744977	-0.053848
C	-0.880862	-1.721484	0.635076
C	0.454042	-1.265327	0.165289
C	1.265245	-0.603240	1.076386
C	0.903107	-1.463198	-1.136105
C	2.508990	-0.131937	0.695722
C	2.147749	-0.998019	-1.517432
C	2.955112	-0.330413	-0.607809
H	-3.054446	0.721559	1.276695
H	-0.807117	1.428684	1.166157
H	-1.791761	2.811372	1.603548
H	-2.708790	1.752972	-2.354818
H	-1.710395	0.331114	-2.601970
H	-0.049883	3.387153	-0.116276
H	-1.662674	3.668783	-0.730996
H	-0.387496	2.431529	-2.441141
H	0.085234	1.223818	-1.257381
H	-4.518196	0.042338	-1.254938
H	-3.305036	-0.977553	-1.976720
H	-4.933832	1.722861	0.018738
H	-4.154994	2.912897	1.039211
H	-3.868997	2.925290	-0.694052
H	-3.837229	-1.127569	1.020144
H	-4.846757	-1.956394	-0.128440
H	-3.151472	-3.378683	-0.902077
H	-2.960052	-3.352157	0.852067
H	0.920699	-0.451179	2.090078
H	0.284922	-1.973605	-1.859872
H	2.502006	-1.147536	-2.527760

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	1.717853
Cl2	C21	1.714889
O3	C15	1.325222
O3	C14	1.425093
O4	C15	1.202581
N5	C8	1.452185
N5	C6	1.464369
N5	C11	1.451984
C6	C7	1.529075
C6	C12	1.534222
C6	H22	1.092854
C7	C9	1.521669
C7	H23	1.092855
C7	H24	1.092629
C8	H25	1.104244
C8	H26	1.093583
C8	C10	1.521460
C9	H27	1.091930
C9	C10	1.520987
C9	H28	1.094541
C10	H30	1.092826
C10	H29	1.092526
C11	H32	1.094344
C11	H31	1.100447
C11	C13	1.528565
C12	H34	1.090656
C12	H35	1.090379
C12	H33	1.090206
C13	H37	1.093876
C13	H36	1.089399
C13	C14	1.522089
C14	H39	1.092775
C14	H38	1.090446
C15	C16	1.486858
C16	C17	1.387987
C16	C18	1.390841
C17	H40	1.081391
C17	C19	1.383450
C18	C20	1.382366
C18	H41	1.080049
C19	C21	1.391981
C20	C21	1.387425
C20	H42	1.081025

Total SCF energy

	Value	Units
Total Energy	-1748.06581762	Eh
Nuclear Repulsion	2094.28288391	Eh
Electronic Energy	-3842.34870153	Eh
One Electron Energy	-6560.88182359	Eh
Two Electron Energy	2718.53312205	Eh
Potential Energy	-3491.11859154	Eh
Kinetic Energy	1743.05277392	Eh
Virial Ratio	2.00287601
Dispersion correction	-0.026315332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.14004	51.12881	-1.01123
y	9.46336	-9.72885	-0.26550
z	-9.06975	8.09740	-0.97235
μ [Debye]			3.62911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06581762	Eh
Final Single Point Energy	-1748.09213295
Nuclear Repulsion	2094.28288391	Eh
Dispersion correction	-0.026315332	Eh

Report data

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