piperalin_CONF74_gas

Title:	piperalin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435192
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_CONF74_gas
Cl	3.583077	1.219494	-0.321126
Cl	5.423166	-1.331023	-0.280661
O	-0.963062	-0.630742	1.369454
O	-0.778716	-2.836386	1.714863
N	-3.163691	1.121103	-0.665031
C	-4.499166	1.513555	-1.086686
C	-4.864989	2.836656	-0.412260
C	-2.128455	2.083536	-0.972263
C	-3.817015	3.915370	-0.665072
C	-2.429607	3.409121	-0.288383
C	-2.841527	-0.272654	-0.876889
C	-4.690121	1.576485	-2.607262
C	-3.140935	-1.114512	0.362083
C	-2.380249	-0.653688	1.590095
C	-0.299344	-1.778438	1.405367
C	1.125209	-1.615950	1.004816
C	1.643648	-0.395995	0.588378
C	1.946343	-2.738478	1.026182
C	2.967763	-0.299273	0.193770
C	3.267112	-2.643230	0.634606
C	3.784224	-1.426139	0.213403
H	-5.186962	0.750821	-0.704696
H	-4.948013	2.663274	0.664389
H	-5.847727	3.168145	-0.757048
H	-1.991727	2.248918	-2.054501
H	-1.178031	1.692748	-0.601885
H	-4.062445	4.814476	-0.095489
H	-3.826407	4.213660	-1.718035
H	-1.665628	4.144710	-0.550596
H	-2.375746	3.262128	0.794587
H	-3.381753	-0.699682	-1.731536
H	-1.784247	-0.367315	-1.135353
H	-5.733512	1.778134	-2.853349
H	-4.089439	2.357338	-3.074058
H	-4.422464	0.633231	-3.085438
H	-4.206637	-1.046969	0.602598
H	-2.941476	-2.168735	0.157701
H	-2.616465	-1.274139	2.456019
H	-2.637691	0.379885	1.815387
H	1.025273	0.489779	0.564654
H	1.544940	-3.689158	1.347821
H	3.907183	-3.514117	0.648355

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	1.717668
Cl2	C21	1.714432
O3	C14	1.434443
O3	C15	1.326280
O4	C15	1.202015
N5	C6	1.454409
N5	C11	1.446109
N5	C8	1.446507
C6	C12	1.533811
C6	C7	1.529468
C6	H22	1.095784
C7	C9	1.525053
C7	H23	1.093676
C7	H24	1.092949
C8	H25	1.103306
C8	H26	1.092337
C8	C10	1.521696
C9	H27	1.092269
C9	C10	1.524167
C9	H28	1.094439
C10	H29	1.092479
C10	H30	1.094227
C11	H31	1.097551
C11	C13	1.527554
C11	H32	1.092522
C12	H34	1.090160
C12	H33	1.090819
C12	H35	1.090881
C13	C14	1.516250
C13	H37	1.092219
C13	H36	1.094591
C14	H39	1.088718
C14	H38	1.091138
C15	C16	1.488689
C16	C17	1.389421
C16	C18	1.390966
C17	C19	1.385046
C17	H40	1.080530
C18	H41	1.080911
C18	C20	1.380882
C19	C21	1.391697
C20	C21	1.387850
C20	H42	1.080890

Total SCF energy

	Value	Units
Total Energy	-1748.06781609	Eh
Nuclear Repulsion	1946.12562128	Eh
Electronic Energy	-3694.19343737	Eh
One Electron Energy	-6264.13893041	Eh
Two Electron Energy	2569.94549304	Eh
Potential Energy	-3491.12088926	Eh
Kinetic Energy	1743.05307317	Eh
Virial Ratio	2.00287699
Dispersion correction	-0.021043581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.74133	63.98933	-0.75200
y	18.45420	-18.13988	0.31432
z	-8.43409	8.19138	-0.24271
μ [Debye]			2.16158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06781609	Eh
Final Single Point Energy	-1748.08885967
Nuclear Repulsion	1946.12562128	Eh
Dispersion correction	-0.021043581	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License