SULFASALAZINE_5

Title:	SULFASALAZINE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285785
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H15N4O5S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
SULFASALAZINE_5
C	-5.474645	2.612341	1.014676
C	-5.492591	1.269708	0.684098
C	-4.889973	0.898807	-0.511682
C	-4.343812	3.041009	-1.031788
C	-4.891820	3.521378	0.144196
H	-5.934956	2.947639	1.935145
H	-5.967735	0.530816	1.311731
H	-3.893952	3.715077	-1.751742
H	-4.876237	4.579991	0.362582
N	-4.325409	1.749777	-1.352608
N	-4.873596	-0.451689	-0.948494
S	-4.225899	-1.668993	-0.069199
O	-4.798952	-1.641926	1.232607
O	-4.266566	-2.817339	-0.907943
H	-4.650989	-0.533650	-1.931710
C	-2.512627	-1.224464	0.129364
C	-1.585823	-1.654192	-0.805776
C	-2.126866	-0.434666	1.204577
C	-0.256685	-1.289279	-0.672522
H	-1.905902	-2.267703	-1.637336
C	-0.798910	-0.084389	1.356460
H	-2.862319	-0.123709	1.934012
C	0.127537	-0.520274	0.418695
H	0.457235	-1.573500	-1.436541
H	-0.487804	0.511355	2.206045
N	1.488838	-0.156986	0.574810
N	2.401698	-1.134059	0.342281
C	3.673770	-0.951521	0.134151
C	4.229434	0.382017	0.087883
C	4.520830	-2.122966	-0.009772
C	5.550273	0.561724	0.001582
H	3.580340	1.249236	0.104685
C	5.839741	-1.965714	-0.102803
H	4.063061	-3.105345	-0.017145
C	6.460036	-0.618634	-0.077558
H	6.519094	-2.802805	-0.197147
O	7.662016	-0.493745	-0.141968
C	6.055093	2.002426	-0.037228
O	5.264723	2.896855	0.017525
O	7.355389	2.179506	-0.125300
H	7.826669	1.329118	-0.151299
H	1.718215	0.423857	1.368191
H	2.015834	-2.076495	0.309127

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	C5	1.387000
C1	C2	1.382848
C1	H6	1.082393
C2	C3	1.389462
C2	H7	1.079651
C3	N11	1.419476
C3	N10	1.322890
C4	C5	1.383476
C4	N10	1.330618
C4	H8	1.084009
C5	H9	1.081017
N11	S12	1.635390
N11	H15	1.011427
S12	C16	1.781105
S12	O14	1.422619
S12	O13	1.422611
C16	C18	1.388768
C16	C17	1.384962
C17	C19	1.384748
C17	H20	1.081822
C18	C21	1.381749
C18	H22	1.081509
C19	C23	1.389154
C19	H24	1.083600
C21	C23	1.388417
C21	H25	1.083279
C23	N26	1.417565
N26	N27	1.357223
N26	H42	1.009676
N27	C28	1.301847
N27	H43	1.018909
C28	C30	1.452759
C28	C29	1.445416
C29	C31	1.335799
C29	H32	1.083362
C30	C33	1.331506
C30	H34	1.083824
C31	C38	1.527079
C31	C35	1.492373
C33	C35	1.483249
C33	H36	1.082193
C35	O37	1.210166
C38	O40	1.315250
C38	O39	1.194858
O40	H41	0.972595

Total SCF energy

	Value	Units
Total Energy	-1688.06712240	Eh
Nuclear Repulsion	2558.53081389	Eh
Electronic Energy	-4246.59793629	Eh
One Electron Energy	-7367.27055149	Eh
Two Electron Energy	3120.67261520	Eh
Potential Energy	-3368.99667755	Eh
Kinetic Energy	1680.92955515	Eh
Virial Ratio	2.00424620
Dispersion correction	-0.020648297	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37197	9.05722	4.68525
y	2.94595	-4.26757	-1.32162
z	2.07243	-1.24993	0.82250
μ [Debye]			12.54907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1688.0671224	Eh
Final Single Point Energy	-1688.09841252
Nuclear Repulsion	2558.53081389	Eh
Zero point vibrational energy	0.32413812	Eh
Dispersion correction	-0.020648297	Eh


Total enthalpy	-1687.74951844	Eh
Final Gibbs free energy	-1687.82627113	Eh

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