TOLBUTAMIDE_1

Title:	TOLBUTAMIDE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285755
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H19N2O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
TOLBUTAMIDE_1
C	4.202993	1.735594	-0.041452
C	4.077317	0.906534	-1.155729
C	3.165201	-0.130515	-1.176461
C	2.361832	-0.335663	-0.059861
C	2.466354	0.471599	1.069013
C	3.384611	1.501331	1.065366
H	4.712036	1.069827	-2.017318
H	3.089900	-0.784806	-2.034483
H	1.857759	0.283884	1.943571
H	3.479411	2.129945	1.941582
C	5.224374	2.832079	-0.016429
H	6.168283	2.450929	0.378866
H	5.418592	3.218281	-1.015507
H	4.909431	3.656049	0.621532
S	1.216749	-1.636650	-0.082056
O	0.923894	-2.061439	1.257427
O	1.511027	-2.548491	-1.120333
N	-0.259408	-0.911922	-0.579290
C	-1.316654	-0.594142	0.198698
N	-2.361852	0.015582	-0.300045
H	-0.337385	-0.778642	-1.576285
H	-2.336075	0.309288	-1.262912
O	-1.338361	-0.884839	1.455639
H	-0.544223	-1.425153	1.691398
C	-3.580403	0.321861	0.468750
H	-3.840216	-0.559054	1.054813
H	-3.360677	1.134493	1.162794
C	-4.706263	0.699791	-0.476896
H	-4.893864	-0.127362	-1.168152
H	-4.403933	1.562765	-1.080160
C	-5.988600	1.037232	0.277192
H	-6.285138	0.178281	0.885214
H	-5.792610	1.855993	0.974906
C	-7.125701	1.420866	-0.659592
H	-7.364451	0.606827	-1.345935
H	-8.029361	1.656821	-0.099573
H	-6.867933	2.297246	-1.256659

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	C11	1.498708
C1	C6	1.396307
C1	C2	1.394542
C2	C3	1.381252
C2	H7	1.082529
C3	C4	1.390785
C3	H8	1.081651
C4	S15	1.733284
C4	C5	1.391745
C5	C6	1.379695
C5	H9	1.081886
C6	H10	1.082542
C11	H12	1.092015
C11	H14	1.088628
C11	H13	1.088591
S15	N18	1.717996
S15	O16	1.435418
S15	O17	1.412824
N18	C19	1.350562
N18	H21	1.008882
C19	N20	1.308796
C19	O23	1.290301
N20	C25	1.472997
N20	H22	1.006996
O23	H24	0.989028
C25	C28	1.518103
C25	H27	1.091030
C25	H26	1.089488
C28	C31	1.525419
C28	H30	1.095470
C28	H29	1.094171
C31	C34	1.522412
C31	H33	1.093429
C31	H32	1.093354
C34	H37	1.091318
C34	H35	1.091205
C34	H36	1.088989

Total SCF energy

	Value	Units
Total Energy	-1201.96498692	Eh
Nuclear Repulsion	1470.61348359	Eh
Electronic Energy	-2672.57847051	Eh
One Electron Energy	-4543.45295536	Eh
Two Electron Energy	1870.87448485	Eh
Potential Energy	-2398.83976425	Eh
Kinetic Energy	1196.87477733	Eh
Virial Ratio	2.00425292
Dispersion correction	-0.014399486	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.34052	23.37987	-0.96065
y	18.56109	-16.96372	1.59737
z	-2.19113	1.54949	-0.64165
μ [Debye]			5.01073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1201.96498692	Eh
Final Single Point Energy	-1201.98654941
Nuclear Repulsion	1470.61348359	Eh
Zero point vibrational energy	0.31216901	Eh
Dispersion correction	-0.014399486	Eh


Total enthalpy	-1201.65410699	Eh
Final Gibbs free energy	-1201.72120501	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License