CLENBUTEROL_R_2

Title:	CLENBUTEROL_R_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286077
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_2
C	2.544419	-1.094021	0.045306
C	1.200282	-1.308143	-0.184059
C	0.351649	-0.225295	-0.381940
C	0.855915	1.072058	-0.351441
C	2.198884	1.283872	-0.117441
C	3.041733	0.200345	0.079489
H	0.797712	-2.310132	-0.227258
H	0.208324	1.922080	-0.522646
N	4.470693	0.422808	0.311604
Cl	2.862939	2.874137	-0.074418
Cl	3.624975	-2.419908	0.286535
H	4.632656	0.999238	1.139413
H	4.924539	-0.488385	0.444672
C	-1.119736	-0.452865	-0.609832
H	-1.426935	0.185815	-1.447627
C	-1.933560	-0.066186	0.652136
H	-1.418363	-0.481674	1.520548
H	-1.939680	1.022422	0.771392
H	-3.484903	-1.112227	1.444851
C	-4.401466	0.181068	0.157121
C	-4.134990	0.768212	-1.226911
H	-3.897693	-0.017127	-1.946167
H	-3.316244	1.490574	-1.212428
H	-5.019317	1.296250	-1.582674
C	-4.678976	1.306421	1.159630
H	-4.888521	0.900634	2.151214
H	-5.544302	1.893409	0.850370
H	-3.835439	1.993783	1.245388
C	-5.604738	-0.756148	0.091062
H	-6.502584	-0.211600	-0.200813
H	-5.798193	-1.214181	1.063731
H	-5.433145	-1.553568	-0.632250
N	-3.255183	-0.652892	0.576893
O	-1.346510	-1.794405	-0.914614
H	-2.261268	-1.952798	-0.629535
H	4.910791	0.898657	-0.478359

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	1.727359
C1	C6	1.387038
C1	C2	1.380276
C2	C3	1.389926
C2	H7	1.080699
C3	C14	1.506219
C3	C4	1.392243
C4	C5	1.379560
C4	H8	1.082230
C5	Cl10	1.723880
C5	C6	1.386797
C6	N9	1.464682
N9	H13	1.026624
N9	H36	1.021842
N9	H12	1.021651
C14	C16	1.550611
C14	O34	1.394291
C14	H15	1.097353
C16	N33	1.447955
C16	H18	1.095138
C16	H17	1.091878
H19	N33	1.008519
C20	C25	1.532467
C20	C21	1.526857
C20	C29	1.526631
C20	N33	1.478399
C21	H23	1.091953
C21	H22	1.091053
C21	H24	1.089691
C25	H26	1.091701
C25	H28	1.091502
C25	H27	1.090406
C29	H31	1.092385
C29	H32	1.090185
C29	H30	1.089886
O34	H35	0.971154

Total SCF energy

	Value	Units
Total Energy	-1573.69684340	Eh
Nuclear Repulsion	1465.08701690	Eh
Electronic Energy	-3038.78386030	Eh
One Electron Energy	-5050.10316302	Eh
Two Electron Energy	2011.31930272	Eh
Potential Energy	-3142.50248932	Eh
Kinetic Energy	1568.80564592	Eh
Virial Ratio	2.00311778
Dispersion correction	-0.017457882	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-48.07047	52.23918	4.16871
y	2.51032	-1.50875	1.00157
z	1.41298	-0.52284	0.89014
μ [Debye]			11.12995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.6968434	Eh
Final Single Point Energy	-1573.71673106
Nuclear Repulsion	1465.0870169	Eh
Zero point vibrational energy	0.30677313	Eh
Dispersion correction	-0.017457882	Eh


Total enthalpy	-1573.39055567	Eh
Final Gibbs free energy	-1573.45474234	Eh

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