TOLZAMIDE_3

Title:	TOLZAMIDE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285746
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H22N3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
TOLZAMIDE_3
C	5.038813	1.577928	-0.144108
C	4.628666	0.888529	-1.283976
C	3.620375	-0.055831	-1.223607
C	3.009453	-0.306584	-0.001329
C	3.399386	0.362725	1.153073
C	4.409250	1.301288	1.070127
H	5.115366	1.084932	-2.231027
H	3.322681	-0.609777	-2.104015
H	2.930412	0.131705	2.100315
H	4.725355	1.821964	1.965415
C	6.163331	2.568418	-0.211793
H	7.112220	2.070880	-0.001391
H	6.239722	3.018287	-1.200283
H	6.039411	3.362395	0.523081
S	1.750157	-1.510965	0.093254
O	1.783663	-2.348744	-1.051702
O	1.634808	-2.025884	1.408775
N	0.374851	-0.464987	-0.105540
C	-0.880631	-0.944577	-0.006883
N	-1.894217	0.007487	-0.312133
H	0.539407	0.388557	-0.615912
H	-1.770985	0.945066	0.038843
O	-1.212715	-2.069004	0.289342
C	-3.753465	-0.013170	1.277123
C	-4.070015	-0.539682	-1.207252
C	-3.995088	1.488660	1.291602
H	-4.672847	-0.576859	1.436174
H	-3.040487	-0.309282	2.046356
C	-4.681209	0.804390	-1.554510
H	-4.848716	-1.270518	-0.983072
H	-3.454453	-0.927968	-2.016201
C	-5.308939	1.979308	0.673129
H	-3.151055	2.008670	0.828933
H	-3.959193	1.798564	2.336425
C	-5.781025	1.253610	-0.590843
H	-3.902328	1.563550	-1.668782
H	-5.108883	0.675976	-2.549875
H	-5.189837	3.042410	0.459505
H	-6.099832	1.914644	1.421716
H	-6.469201	1.911809	-1.120538
H	-6.376476	0.377634	-0.317356
N	-3.167213	-0.536733	-0.008647
H	-2.890589	-1.526716	0.180442

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	1.500064
C1	C6	1.395438
C1	C2	1.393840
C2	C3	1.382791
C2	H7	1.082754
C3	C4	1.389268
C3	H8	1.081941
C4	S15	1.745081
C4	C5	1.390204
C5	C6	1.381161
C5	H9	1.081931
C6	H10	1.082851
C11	H12	1.091881
C11	H14	1.088942
C11	H13	1.088729
S15	N18	1.739269
S15	O16	1.419127
S15	O17	1.417407
N18	C19	1.347581
N18	H21	1.008016
C19	N20	1.423713
C19	O23	1.209283
N20	N42	1.417321
N20	H22	1.008675
C24	C26	1.521212
C24	N42	1.506988
C24	H27	1.090094
C24	H28	1.089835
C25	C29	1.516798
C25	N42	1.500571
C25	H30	1.091216
C25	H31	1.088155
C26	C32	1.532791
C26	H33	1.094013
C26	H34	1.090405
C29	C35	1.529722
C29	H36	1.093635
C29	H37	1.090938
C32	C35	1.532034
C32	H39	1.090906
C32	H38	1.090874
C35	H41	1.093934
C35	H40	1.089674
N42	H43	1.045152

Total SCF energy

	Value	Units
Total Energy	-1334.70524585	Eh
Nuclear Repulsion	1877.66894546	Eh
Electronic Energy	-3212.37419131	Eh
One Electron Energy	-5533.29519689	Eh
Two Electron Energy	2320.92100557	Eh
Potential Energy	-2663.60985982	Eh
Kinetic Energy	1328.90461397	Eh
Virial Ratio	2.00436497
Dispersion correction	-0.019996081	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.88652	21.05242	-3.83409
y	20.86395	-17.88907	2.97487
z	-1.16125	0.89970	-0.26155
μ [Debye]			12.35287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1334.70524585	Eh
Final Single Point Energy	-1334.73294791
Nuclear Repulsion	1877.66894546	Eh
Zero point vibrational energy	0.36813158	Eh
Dispersion correction	-0.019996081	Eh


Total enthalpy	-1334.34314015	Eh
Final Gibbs free energy	-1334.4125909	Eh

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