/bare_ions Clenbuterol

Title:	/bare_ions Clenbuterol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200851
Program:	Orca 5.0.1 - RELEASE
Author:	Haack, Alexander
Formula:	C12H19Cl2N2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
/bare_ions Clenbuterol
Cl	2.659294	2.883103	-0.086403
Cl	3.874078	-2.364277	-0.356853
O	-1.396074	-0.030506	2.042417
N	-3.263952	-0.602499	0.320186
N	4.417304	0.545795	-0.596550
C	-4.418688	0.027567	-0.456968
C	-1.870217	-0.441123	-0.191958
C	-0.895073	-0.768129	0.934573
C	-5.681996	-0.410206	0.276090
C	-4.257923	1.541021	-0.409142
C	-4.388785	-0.508784	-1.880539
C	0.516120	-0.418292	0.553189
C	1.447947	-1.417345	0.310947
C	0.907634	0.910215	0.422750
C	2.196667	1.223785	0.054707
C	2.736032	-1.097732	-0.065254
C	3.161907	0.233619	-0.210470
H	-3.464042	-1.596144	0.426166
H	-1.720650	-1.089915	-1.050747
H	-1.747423	0.595773	-0.494304
H	-0.943382	-1.842807	1.152738
H	-6.554014	0.011703	-0.220037
H	-5.796755	-1.496243	0.271030
H	-5.690451	-0.060388	1.310066
H	-3.392611	1.889008	-0.971488
H	-4.182102	1.906584	0.616515
H	-5.137992	1.999398	-0.857139
H	-5.256600	-0.130828	-2.418498
H	-3.501963	-0.184864	-2.424495
H	-4.440053	-1.599299	-1.904124
H	1.182798	-2.461915	0.417827
H	0.215239	1.717121	0.628044
H	-0.761446	-0.045599	2.760524
H	5.109020	-0.176130	-0.667433
H	4.720618	1.500854	-0.577645
H	-3.245906	-0.215472	1.270185

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.728373
Cl2	C16	1.727517
O3	C8	1.422114
O3	H33	0.958467
N4	C6	1.527863
N4	C7	1.493597
N4	H36	1.025970
N4	H18	1.019116
N5	C17	1.350012
N5	H34	1.002333
N5	H35	1.002245
C6	C9	1.524784
C6	C10	1.522720
C6	C11	1.521552
C7	C8	1.525422
C7	H20	1.087035
C7	H19	1.086655
C8	C12	1.503099
C8	H21	1.097662
C9	H23	1.092095
C9	H24	1.091582
C9	H22	1.088377
C10	H26	1.091493
C10	H25	1.089079
C10	H27	1.088730
C11	H30	1.091974
C11	H29	1.089617
C11	H28	1.088739
C12	C14	1.391125
C12	C13	1.387476
C13	C16	1.379436
C13	H31	1.082984
C14	C15	1.376731
C14	H32	1.082891
C15	C17	1.407990
C16	C17	1.405330

Total SCF energy

	Value	Units
Total Energy	-1573.73957771	Eh
Nuclear Repulsion	1468.43961599	Eh
Electronic Energy	-3042.17919370	Eh
One Electron Energy	-5056.84852082	Eh
Two Electron Energy	2014.66932712	Eh
Potential Energy	-3143.15477309	Eh
Kinetic Energy	1569.41519537	Eh
Virial Ratio	2.00275541
Dispersion correction	-0.016896829	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-53.56688	48.84734	-4.71953
y	-2.02288	1.28254	-0.74034
z	-2.07020	2.23493	0.16473
μ [Debye]			12.15001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.73957771	Eh
Final Single Point Energy	-1573.75649611
Nuclear Repulsion	1468.43961599	Eh
Zero point vibrational energy	0.30647029	Eh
Dispersion correction	-0.016896829	Eh

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