SULFASALAZINE_4

Title:	SULFASALAZINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285786
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_4
C	6.435129	1.620536	2.174006
C	5.720639	0.466514	1.981227
C	5.357057	0.095083	0.681198
C	6.428271	2.037315	-0.157608
C	6.798231	2.432484	1.089490
H	6.716248	1.908313	3.178736
H	5.429031	-0.160290	2.812100
H	6.662619	2.584022	-1.059302
H	7.358187	3.344674	1.227639
N	5.730196	0.892158	-0.332855
N	4.667683	-1.048499	0.428838
S	3.924237	-1.578467	-1.009676
O	4.515247	-0.750296	-2.019400
O	4.094106	-2.982541	-0.981050
H	5.474464	0.573462	-1.270048
H	4.509193	-1.660237	1.214813
C	2.251325	-1.173028	-0.821613
C	1.375639	-2.124414	-0.301692
C	1.793659	0.091224	-1.187810
C	0.045916	-1.813113	-0.131754
H	1.735965	-3.113271	-0.051383
C	0.466067	0.404679	-1.018951
H	2.466440	0.814817	-1.627908
C	-0.417686	-0.542022	-0.485442
H	-0.646949	-2.541742	0.260462
H	0.101478	1.380662	-1.314206
N	-1.738443	-0.189199	-0.330135
N	-2.620219	-1.052906	0.153598
C	-3.856836	-0.709849	0.308831
C	-4.420474	0.594305	0.009315
C	-4.744879	-1.734117	0.837545
C	-5.714077	0.864647	0.210553
H	-3.823800	1.410620	-0.382396
C	-6.041335	-1.489995	1.042252
H	-4.303562	-2.698861	1.052187
C	-6.625107	-0.177222	0.746830
H	-6.717549	-2.238779	1.431968
O	-7.810614	0.049759	0.935771
C	-6.193346	2.263444	-0.125593
O	-5.428279	3.085293	-0.550614
O	-7.472144	2.508015	0.076950
H	-7.906906	1.701101	0.426750
H	-2.019443	0.740011	-0.607140

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	1.402597
C1	C2	1.370922
C1	H6	1.082278
C2	C3	1.400082
C2	H7	1.080865
C3	N11	1.358934
C3	N10	1.342708
C4	C5	1.359515
C4	N10	1.352555
C4	H8	1.080213
C5	H9	1.079225
N10	H15	1.022398
N11	S12	1.703790
N11	H16	1.008513
S12	C17	1.731584
S12	O13	1.433423
S12	O14	1.414602
C17	C18	1.393657
C17	C19	1.393518
C18	C20	1.376209
C18	H21	1.081817
C19	C22	1.374506
C19	H23	1.081623
C20	C24	1.398461
C20	H25	1.079257
C22	C24	1.400676
C22	H26	1.082887
C24	N27	1.375865
N27	N28	1.325714
N27	H43	1.009517
N28	C29	1.292674
C29	C31	1.455089
C29	C30	1.451969
C30	C32	1.336784
C30	H33	1.084356
C31	C34	1.335028
C31	H35	1.082388
C32	C39	1.516353
C32	C36	1.484271
C34	C36	1.466778
C34	H37	1.081583
C36	O38	1.221739
C39	O41	1.317635
C39	O40	1.200586
O41	H42	0.981065

Total SCF energy

	Value	Units
Total Energy	-1688.12078175	Eh
Nuclear Repulsion	2487.01040599	Eh
Electronic Energy	-4175.13118774	Eh
One Electron Energy	-7225.51478955	Eh
Two Electron Energy	3050.38360181	Eh
Potential Energy	-3369.07736209	Eh
Kinetic Energy	1680.95658034	Eh
Virial Ratio	2.00426198
Dispersion correction	-0.019213126	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.28625	-5.10554	8.18071
y	2.84396	-2.44032	0.40364
z	5.32848	-3.40662	1.92186
μ [Debye]			21.38444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1688.12078175	Eh
Final Single Point Energy	-1688.14927002
Nuclear Repulsion	2487.01040599	Eh
Zero point vibrational energy	0.32490905	Eh
Dispersion correction	-0.019213126	Eh


Total enthalpy	-1687.79993047	Eh
Final Gibbs free energy	-1687.87576125	Eh

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