SULMAZOLE_2

Title:	SULMAZOLE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285780
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H14N3O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
SULMAZOLE_2
C	3.457770	0.419087	0.074506
C	3.501846	-0.963837	-0.041320
C	4.730644	-1.602917	-0.054993
C	5.826287	-0.767413	0.052444
C	5.662487	0.620180	0.165032
C	1.359902	-0.321936	-0.057502
H	4.835264	-2.675756	-0.142954
H	6.825352	-1.179712	0.050471
H	6.531766	1.260569	0.248344
H	1.874409	-2.335116	-0.216780
N	2.181484	-1.383985	-0.120350
N	2.116256	0.770162	0.060077
N	4.484218	1.231269	0.177676
C	-0.087004	-0.367856	-0.107256
C	-0.738994	-1.603409	-0.220396
C	-0.863641	0.808506	-0.054986
C	-2.108318	-1.691627	-0.281893
H	-0.167912	-2.521736	-0.268746
C	-2.249491	0.717151	-0.114742
C	-2.851349	-0.517527	-0.215583
H	-2.589319	-2.654672	-0.391653
H	-2.890296	1.589091	-0.092061
S	-4.650033	-0.516009	-0.367146
O	-5.056227	0.899650	-0.339541
C	-4.984235	-1.193878	1.265391
H	-6.067905	-1.230786	1.358458
H	-4.574085	-2.199685	1.343690
H	-4.563569	-0.532913	2.020878
O	-0.215553	1.980820	0.049186
C	-0.974051	3.194669	0.082099
H	-1.551553	3.308753	-0.834680
H	-1.631685	3.210532	0.950655
H	-0.244535	3.994397	0.159149
H	1.719025	1.696615	0.122217

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	C2	1.388466
C1	N12	1.386767
C1	N13	1.312966
C2	N11	1.387849
C2	C3	1.385119
C3	C4	1.382043
C3	H7	1.081511
C4	C5	1.401756
C4	H8	1.080798
C5	N13	1.327369
C5	H9	1.082906
C6	C14	1.448489
C6	N11	1.344208
C6	N12	1.333632
H10	N11	1.004114
N12	H34	1.009935
C14	C16	1.410576
C14	C15	1.401600
C15	C17	1.373540
C15	H18	1.082496
C16	C19	1.390143
C16	O29	1.343574
C17	C20	1.391044
C17	H21	1.082065
C19	C20	1.377255
C19	H22	1.082324
C20	S23	1.805059
S23	C25	1.798993
S23	O24	1.473040
C25	H27	1.089037
C25	H28	1.088391
C25	H26	1.088285
O29	C30	1.431723
C30	H32	1.089552
C30	H31	1.089499
C30	H33	1.085217

Total SCF energy

	Value	Units
Total Energy	-1254.65837548	Eh
Nuclear Repulsion	1598.93656322	Eh
Electronic Energy	-2853.59493870	Eh
One Electron Energy	-4869.26389309	Eh
Two Electron Energy	2015.66895440	Eh
Potential Energy	-2504.18818407	Eh
Kinetic Energy	1249.52980859	Eh
Virial Ratio	2.00410440
Dispersion correction	-0.014185209	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38900	4.89186	2.50286
y	-0.13036	-1.60148	-1.73184
z	4.25455	-3.72320	0.53135
μ [Debye]			7.85324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1254.65837548	Eh
Final Single Point Energy	-1254.67754411
Nuclear Repulsion	1598.93656322	Eh
Zero point vibrational energy	0.26897833	Eh
Dispersion correction	-0.014185209	Eh


Total enthalpy	-1254.39021917	Eh
Final Gibbs free energy	-1254.45250816	Eh

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