CLENBUTEROL_R_1

Title:	CLENBUTEROL_R_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286078
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H19Cl2N2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
CLENBUTEROL_R_1
C	2.185962	1.225080	0.016577
C	0.897164	0.923261	0.395145
C	0.504751	-0.400633	0.563952
C	1.435327	-1.406949	0.348520
C	2.723091	-1.099361	-0.038430
C	3.150179	0.227019	-0.221449
H	0.205703	1.736313	0.578137
H	1.169346	-2.447842	0.485049
N	4.405732	0.526989	-0.615574
Cl	3.859106	-2.374939	-0.296630
Cl	2.649481	2.879346	-0.172753
H	5.095585	-0.197629	-0.674795
H	4.708300	1.482236	-0.632671
C	-0.906326	-0.738713	0.956042
H	-0.954934	-1.806655	1.205106
C	-1.881357	-0.444046	-0.179336
H	-1.759518	0.584250	-0.510124
H	-1.730770	-1.116290	-1.019711
H	-3.258620	-0.178884	1.274921
H	-3.473716	-1.583344	0.470371
C	-4.430252	0.012927	-0.459514
C	-4.397508	-0.562951	-1.867506
H	-4.446721	-1.653793	-1.860863
H	-3.510539	-0.252601	-2.419070
H	-5.265273	-0.201687	-2.416881
C	-4.272366	1.527426	-0.453998
H	-4.198549	1.921754	0.561094
H	-5.152718	1.971462	-0.915684
H	-3.406941	1.861061	-1.024809
C	-5.693468	-0.406672	0.284198
H	-6.565838	-0.001739	-0.225283
H	-5.704339	-0.026903	1.307522
H	-5.805367	-1.492703	0.310603
N	-3.275163	-0.592787	0.336328
O	-1.406994	0.030600	2.042163
H	-0.772250	0.036197	2.760305

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	Cl11	1.728378
C1	C6	1.408012
C1	C2	1.376738
C2	C3	1.391107
C2	H7	1.082893
C3	C14	1.503054
C3	C4	1.387463
C4	C5	1.379376
C4	H8	1.082979
C5	Cl10	1.727512
C5	C6	1.405412
C6	N9	1.349715
N9	H12	1.002235
N9	H13	1.002166
C14	C16	1.525319
C14	O35	1.422030
C14	H15	1.097677
C16	N34	1.493562
C16	H17	1.087041
C16	H18	1.086655
H19	N34	1.025937
H20	N34	1.019114
C21	N34	1.527902
C21	C30	1.524758
C21	C26	1.522717
C21	C22	1.521561
C22	H23	1.091972
C22	H24	1.089612
C22	H25	1.088734
C26	H27	1.091492
C26	H29	1.089081
C26	H28	1.088734
C30	H33	1.092100
C30	H32	1.091574
C30	H31	1.088380
O35	H36	0.958467

Total SCF energy

	Value	Units
Total Energy	-1573.73704932	Eh
Nuclear Repulsion	1455.45787385	Eh
Electronic Energy	-3029.19492317	Eh
One Electron Energy	-5031.14793081	Eh
Two Electron Energy	2001.95300764	Eh
Potential Energy	-3142.57409678	Eh
Kinetic Energy	1568.83704746	Eh
Virial Ratio	2.00312333
Dispersion correction	-0.016895431	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-53.56225	48.84407	-4.71818
y	-2.08663	1.35163	-0.73501
z	-1.99868	2.17719	0.17850
μ [Debye]			12.14579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.73704932	Eh
Final Single Point Energy	-1573.75649476
Nuclear Repulsion	1455.45787385	Eh
Zero point vibrational energy	0.30642319	Eh
Dispersion correction	-0.016895431	Eh


Total enthalpy	-1573.43022848	Eh
Final Gibbs free energy	-1573.49520491	Eh

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