SULMAZOLE_1

Title:	SULMAZOLE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285781
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_1
C	3.378763	-0.889045	-0.032790
C	3.419300	0.517801	0.071310
C	4.610909	1.191006	0.157582
C	5.779704	0.417479	0.137097
C	5.717370	-0.949001	0.034918
C	1.363984	-0.277829	-0.052076
H	4.663713	2.268684	0.237866
H	6.748480	0.889484	0.201437
H	6.595386	-1.576986	0.015826
H	1.664675	1.777071	0.106796
N	2.093686	0.865235	0.055155
N	2.136306	-1.364920	-0.106567
N	4.527695	-1.582022	-0.048012
C	-0.085237	-0.316108	-0.103155
C	-0.701119	-1.566906	-0.227862
C	-0.886631	0.840290	-0.046258
C	-2.070025	-1.684966	-0.296163
H	-0.070573	-2.443694	-0.278366
C	-2.268274	0.720765	-0.109666
C	-2.838874	-0.530016	-0.223152
H	-2.529889	-2.657331	-0.416317
H	-2.931610	1.575031	-0.081685
S	-4.634991	-0.572767	-0.374683
O	-5.083094	0.831831	-0.335758
C	-4.953311	-1.270938	1.252512
H	-6.035327	-1.339990	1.346009
H	-4.512352	-2.264049	1.324150
H	-4.550443	-0.603289	2.011875
O	-0.263506	2.034400	0.066574
C	-1.058361	3.219924	0.106179
H	-1.640610	3.323731	-0.809271
H	-1.719121	3.211727	0.972955
H	-0.357672	4.045052	0.189314
H	4.484228	-2.589085	-0.123711

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	1.411275
C1	N13	1.341825
C1	N12	1.332516
C2	C3	1.371342
C2	N11	1.370483
C3	C4	1.401729
C3	H7	1.081954
C4	C5	1.371712
C4	H8	1.079563
C5	N13	1.350155
C5	H9	1.079649
C6	C14	1.450626
C6	N11	1.360352
C6	N12	1.334623
H10	N11	1.009040
N13	H34	1.010839
C14	C16	1.408093
C14	C15	1.399771
C15	C17	1.375684
C15	H18	1.081155
C16	C19	1.388252
C16	O29	1.351634
C17	C20	1.389377
C17	H21	1.082315
C19	C20	1.379462
C19	H22	1.081928
C20	S23	1.803005
S23	C25	1.799037
S23	O24	1.474858
C25	H27	1.088966
C25	H28	1.088435
C25	H26	1.088241
O29	C30	1.427876
C30	H32	1.089941
C30	H31	1.089880
C30	H33	1.085685

Total SCF energy

	Value	Units
Total Energy	-1254.66338009	Eh
Nuclear Repulsion	1597.76498044	Eh
Electronic Energy	-2852.42836053	Eh
One Electron Energy	-4868.13424869	Eh
Two Electron Energy	2015.70588815	Eh
Potential Energy	-2504.19556114	Eh
Kinetic Energy	1249.53218105	Eh
Virial Ratio	2.00410650
Dispersion correction	-0.013962680	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13709	5.49474	5.35765
y	3.66634	-4.01017	-0.34383
z	4.63851	-3.92581	0.71270
μ [Debye]			13.76580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1254.66338009	Eh
Final Single Point Energy	-1254.68232433
Nuclear Repulsion	1597.76498044	Eh
Zero point vibrational energy	0.26970054	Eh
Dispersion correction	-0.013962680	Eh


Total enthalpy	-1254.39447309	Eh
Final Gibbs free energy	-1254.45608203	Eh

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