TOLZAMIDE_2

Title:	TOLZAMIDE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285747
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_2
C	-4.388880	1.767034	-0.081322
C	-4.022374	1.322967	1.188121
C	-3.163132	0.252993	1.351441
C	-2.661336	-0.379049	0.219853
C	-3.011232	0.038389	-1.060910
C	-3.869769	1.109278	-1.198630
H	-4.423875	1.817062	2.063628
H	-2.898661	-0.100590	2.338813
H	-2.636737	-0.479240	-1.934126
H	-4.154464	1.436769	-2.190490
C	-5.352217	2.903460	-0.246668
H	-6.371226	2.518564	-0.323369
H	-5.319250	3.581456	0.604259
H	-5.146845	3.470717	-1.153088
S	-1.579692	-1.720130	0.419097
O	-1.623184	-2.207234	1.744446
O	-1.654965	-2.592216	-0.719744
N	-0.025949	-1.030105	0.256380
C	0.818872	-1.177512	-0.768513
N	1.984856	-0.563444	-0.733765
H	0.341350	-0.457324	1.011136
H	2.620507	-0.711947	-1.507866
O	0.561444	-1.896270	-1.808353
C	3.438269	-0.356266	1.122886
C	2.421703	1.643952	-0.001444
C	4.749695	-0.524439	0.356242
H	3.570642	0.279863	1.999228
H	3.095688	-1.326488	1.486383
C	3.675203	2.077032	-0.758093
H	2.358049	2.199915	0.936017
H	1.523750	1.884076	-0.573182
C	5.646744	0.715091	0.243764
H	4.534443	-0.920480	-0.641369
H	5.315323	-1.320827	0.842073
C	4.938735	2.066762	0.103279
H	3.812812	1.480720	-1.666926
H	3.488392	3.094671	-1.106389
H	6.312894	0.566770	-0.608194
H	6.296113	0.764041	1.119543
H	5.655384	2.781340	-0.302716
H	4.676916	2.451867	1.093395
N	2.314732	0.224116	0.363988
H	-0.300595	-2.362659	-1.681367

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	1.498940
C1	C6	1.396602
C1	C2	1.393918
C2	C3	1.381960
C2	H7	1.082518
C3	C4	1.389880
C3	H8	1.081605
C4	S15	1.734402
C4	C5	1.391774
C5	C6	1.379440
C5	H9	1.081985
C6	H10	1.082630
C11	H12	1.091974
C11	H14	1.088832
C11	H13	1.088505
S15	N18	1.707843
S15	O17	1.436370
S15	O16	1.412697
N18	C19	1.336360
N18	H21	1.016191
C19	N20	1.318259
C19	O23	1.290019
N20	N42	1.390730
N20	H22	1.012590
O23	H43	0.988309
C24	C26	1.528353
C24	N42	1.474824
C24	H28	1.091248
C24	H27	1.090944
C25	C29	1.526872
C25	N42	1.470006
C25	H30	1.091778
C25	H31	1.091267
C26	C32	1.534204
C26	H33	1.094719
C26	H34	1.090963
C29	C35	1.529242
C29	H36	1.095674
C29	H37	1.091695
C32	C35	1.532327
C32	H38	1.091599
C32	H39	1.091359
C35	H41	1.094159
C35	H40	1.090431

Total SCF energy

	Value	Units
Total Energy	-1334.71507946	Eh
Nuclear Repulsion	1916.65928576	Eh
Electronic Energy	-3251.37436522	Eh
One Electron Energy	-5610.10898851	Eh
Two Electron Energy	2358.73462328	Eh
Potential Energy	-2663.63169257	Eh
Kinetic Energy	1328.91661311	Eh
Virial Ratio	2.00436330
Dispersion correction	-0.020564711	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.39304	-21.47047	0.92257
y	20.83672	-19.34501	1.49170
z	-0.52185	-0.02321	-0.54505
μ [Debye]			4.66846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1334.71507946	Eh
Final Single Point Energy	-1334.74285793
Nuclear Repulsion	1916.65928576	Eh
Zero point vibrational energy	0.36713352	Eh
Dispersion correction	-0.020564711	Eh


Total enthalpy	-1334.35438152	Eh
Final Gibbs free energy	-1334.42311642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License