BUPROPION_R

Title:	BUPROPION_R
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286109
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H19ClNO
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
BUPROPION_R
C	3.183532	1.987006	-0.312855
C	1.829522	2.060161	-0.046292
C	1.095835	0.887445	0.132050
C	1.725997	-0.353147	0.035538
C	3.080128	-0.409757	-0.238542
C	3.814109	0.755458	-0.411189
H	3.758945	2.892756	-0.447625
H	1.327712	3.014872	0.029378
H	1.188678	-1.283613	0.158841
H	4.873091	0.692916	-0.622450
Cl	3.854687	-1.942937	-0.366401
C	-0.345303	1.004339	0.402054
O	-0.953646	2.051253	0.328220
C	-1.145006	-0.237307	0.844622
H	-0.930100	-1.089188	0.205567
C	-0.862807	-0.575118	2.303941
H	0.190908	-0.808689	2.439733
H	-1.441643	-1.444279	2.617862
H	-1.101665	0.269216	2.952675
C	-3.337580	-0.406315	-0.547606
C	-4.704153	0.267750	-0.498470
H	-5.309293	-0.079062	-1.334108
H	-4.619224	1.352677	-0.579108
H	-5.243194	0.023655	0.419248
C	-3.463950	-1.915830	-0.395624
H	-3.974504	-2.186590	0.530721
H	-2.499721	-2.423513	-0.425399
H	-4.057485	-2.306338	-1.220572
C	-2.580868	-0.015106	-1.809614
H	-1.597250	-0.482165	-1.871129
H	-2.461984	1.065465	-1.890680
H	-3.149574	-0.353971	-2.673909
N	-2.580340	0.132407	0.665902
H	-3.107477	-0.115891	1.499741
H	-2.549954	1.167524	0.607986

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.387086
C1	C2	1.381937
C1	H7	1.081502
C2	C3	1.394764
C2	H8	1.081209
C3	C12	1.470865
C3	C4	1.394807
C4	C5	1.382749
C4	H9	1.081519
C5	Cl11	1.722478
C5	C6	1.387898
C6	H10	1.081659
C12	C14	1.541777
C12	O13	1.213079
C14	C16	1.524259
C14	N33	1.492921
C14	H15	1.086406
C16	H19	1.091242
C16	H18	1.090430
C16	H17	1.087801
C20	N33	1.528475
C20	C21	1.524565
C20	C29	1.522604
C20	C25	1.522401
C21	H24	1.091950
C21	H23	1.091230
C21	H22	1.088469
C25	H26	1.091829
C25	H27	1.090122
C25	H28	1.088724
C29	H30	1.090611
C29	H31	1.090110
C29	H32	1.088697
N33	H35	1.037181
N33	H34	1.017257

Total SCF energy

	Value	Units
Total Energy	-1096.86269833	Eh
Nuclear Repulsion	1220.09140811	Eh
Electronic Energy	-2316.95410644	Eh
One Electron Energy	-3902.52372467	Eh
Two Electron Energy	1585.56961823	Eh
Potential Energy	-2189.57674019	Eh
Kinetic Energy	1092.71404186	Eh
Virial Ratio	2.00379665
Dispersion correction	-0.017012990	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-36.32220	33.09624	-3.22596
y	0.65308	-0.90785	-0.25477
z	1.18249	-0.55007	0.63242
μ [Debye]			8.38088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1096.86269833	Eh
Final Single Point Energy	-1096.88189263
Nuclear Repulsion	1220.09140811	Eh
Zero point vibrational energy	0.30387326	Eh
Dispersion correction	-0.017012990	Eh


Total enthalpy	-1096.56037593	Eh
Final Gibbs free energy	-1096.62045241	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License