TOLZAMIDE_1

Title:	TOLZAMIDE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285748
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_1
C	4.392283	-1.765724	-0.082032
C	4.023320	-1.323961	1.187636
C	3.162721	-0.255269	1.351293
C	2.661799	0.377905	0.219828
C	3.013891	-0.037314	-1.060954
C	3.873954	-1.107070	-1.199026
H	4.424139	-1.818903	2.062994
H	2.896529	0.096642	2.338800
H	2.640039	0.481122	-1.933959
H	4.160402	-1.432767	-2.190956
C	5.357657	-2.900504	-0.246878
H	6.378066	-2.515316	-0.299989
H	5.309575	-3.590148	0.593987
H	5.167912	-3.455030	-1.164427
S	1.579006	1.717994	0.419486
O	1.621708	2.204349	1.745141
O	1.654114	2.590747	-0.718854
N	0.025656	1.027229	0.255976
C	-0.819072	1.175011	-0.768941
N	-1.985255	0.561316	-0.734339
H	-0.341873	0.454547	1.010693
H	-2.620863	0.710266	-1.508391
O	-0.561375	1.893810	-1.808693
H	0.300521	2.360360	-1.681366
C	-3.438402	0.356098	1.122725
C	-2.424566	-1.645467	-0.001659
C	-4.749816	0.525803	0.356400
H	-3.571330	-0.279793	1.999157
H	-3.094545	1.325935	1.486057
C	-3.678807	-2.077064	-0.757934
H	-2.361359	-2.201407	0.935845
H	-1.527065	-1.886750	-0.573611
C	-5.648426	-0.712630	0.244372
H	-4.534329	0.921402	-0.641335
H	-5.314326	1.322976	0.842245
C	-4.942114	-2.065181	0.103751
H	-3.815920	-1.480669	-1.666789
H	-3.493339	-3.094963	-1.106188
H	-6.314715	-0.563566	-0.607348
H	-6.297523	-0.760698	1.120401
H	-5.659745	-2.778888	-0.302039
H	-4.680528	-2.450573	1.093817
N	-2.315751	-0.225730	0.363597

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	1.498949
C1	C6	1.396483
C1	C2	1.394039
C2	C3	1.381853
C2	H7	1.082532
C3	C4	1.389980
C3	H8	1.081605
C4	S15	1.734400
C4	C5	1.391682
C5	C6	1.379547
C5	H9	1.081979
C6	H10	1.082615
C11	H12	1.091982
C11	H14	1.088760
C11	H13	1.088565
S15	N18	1.707861
S15	O17	1.436369
S15	O16	1.412702
N18	C19	1.336361
N18	H21	1.016189
C19	N20	1.318257
C19	O23	1.290025
N20	N43	1.390731
N20	H22	1.012591
O23	H24	0.988304
C25	C27	1.528352
C25	N43	1.474837
C25	H29	1.091252
C25	H28	1.090945
C26	C30	1.526875
C26	N43	1.470002
C26	H31	1.091778
C26	H32	1.091263
C27	C33	1.534199
C27	H34	1.094718
C27	H35	1.090964
C30	C36	1.529244
C30	H37	1.095675
C30	H38	1.091695
C33	C36	1.532333
C33	H39	1.091599
C33	H40	1.091359
C36	H42	1.094159
C36	H41	1.090430

Total SCF energy

	Value	Units
Total Energy	-1334.71508377	Eh
Nuclear Repulsion	1916.64684835	Eh
Electronic Energy	-3251.36193212	Eh
One Electron Energy	-5610.08440705	Eh
Two Electron Energy	2358.72247493	Eh
Potential Energy	-2663.63199389	Eh
Kinetic Energy	1328.91691012	Eh
Virial Ratio	2.00436308
Dispersion correction	-0.020562051	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.39108	21.46995	-0.92113
y	-20.81185	19.32074	-1.49111
z	-0.51966	-0.02514	-0.54481
μ [Debye]			4.66522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1334.71508377	Eh
Final Single Point Energy	-1334.74285768
Nuclear Repulsion	1916.64684835	Eh
Zero point vibrational energy	0.36716809	Eh
Dispersion correction	-0.020562051	Eh


Total enthalpy	-1334.35437707	Eh
Final Gibbs free energy	-1334.42290846	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License