SULFASALAZINE_2

Title:	SULFASALAZINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285788
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_2
C	-5.228184	2.920899	-0.077144
C	-5.353029	1.557191	-0.268816
C	-4.900647	0.725605	0.748589
C	-4.298404	2.476131	2.064443
C	-4.693001	3.397073	1.110594
H	-5.570189	3.606493	-0.841729
H	-5.798985	1.142273	-1.160156
H	-3.892131	2.800149	3.015815
H	-4.598667	4.456982	1.301092
N	-4.382856	1.160356	1.885725
N	-5.004449	-0.686544	0.659586
S	-4.377225	-1.567507	-0.566234
O	-4.583579	-2.928750	-0.210786
O	-4.821353	-1.012098	-1.797730
H	-4.885181	-1.139276	1.556024
C	-2.622302	-1.262651	-0.480181
C	-2.079339	-0.176077	-1.156932
C	-1.827560	-2.106723	0.279888
C	-0.725884	0.082306	-1.069345
H	-2.718331	0.452718	-1.761589
C	-0.471032	-1.859096	0.370210
H	-2.268838	-2.958583	0.779104
C	0.059620	-0.767671	-0.303123
H	-0.284073	0.919987	-1.589021
H	0.163373	-2.515730	0.954566
N	1.456349	-0.562166	-0.182431
N	2.067294	0.365586	-0.756364
C	3.406349	0.538705	-0.622049
C	4.267331	-0.251840	0.161070
C	3.938802	1.626450	-1.356353
C	5.608296	0.026342	0.211845
H	3.914473	-1.092055	0.746314
C	5.268452	1.914808	-1.318437
H	3.256186	2.219945	-1.950254
C	6.132563	1.125028	-0.536504
H	5.691546	2.739723	-1.873912
O	7.397513	1.431170	-0.523338
H	7.877812	0.800242	0.061460
C	6.542312	-0.784730	1.028546
O	7.729894	-0.557069	1.087992
O	5.961003	-1.778363	1.685770
H	6.636140	-2.252450	2.187429
H	1.948118	-1.231018	0.409130

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	1.387041
C1	C2	1.382760
C1	H6	1.082403
C2	C3	1.389711
C2	H7	1.079593
C3	N11	1.418753
C3	N10	1.322949
C4	C5	1.383354
C4	N10	1.330540
C4	H8	1.084045
C5	H9	1.081016
N11	S12	1.634668
N11	H15	1.011332
S12	C16	1.783283
S12	O14	1.422080
S12	O13	1.421938
C16	C17	1.390483
C16	C18	1.386282
C17	C19	1.380679
C17	H20	1.081344
C18	C21	1.381899
C18	H22	1.081484
C19	C23	1.388011
C19	H24	1.080264
C21	C23	1.387868
C21	H25	1.084025
C23	N26	1.416916
N26	N27	1.250351
N26	H43	1.019384
N27	C28	1.356864
C28	C30	1.416297
C28	C29	1.406957
C29	C31	1.370456
C29	H32	1.083042
C30	C33	1.361087
C30	H34	1.082090
C31	C39	1.482304
C31	C35	1.428983
C33	C35	1.407785
C33	H36	1.080762
C35	O37	1.301536
O37	H38	0.985264
C39	O41	1.325583
C39	O40	1.210667
O41	H42	0.965521

Total SCF energy

	Value	Units
Total Energy	-1688.12260230	Eh
Nuclear Repulsion	2552.21360328	Eh
Electronic Energy	-4240.33620558	Eh
One Electron Energy	-7355.71357781	Eh
Two Electron Energy	3115.37737222	Eh
Potential Energy	-3369.09526612	Eh
Kinetic Energy	1680.97266382	Eh
Virial Ratio	2.00425345
Dispersion correction	-0.020118021	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23770	5.46881	5.23111
y	7.63119	-6.80634	0.82485
z	1.90933	-1.20257	0.70676
μ [Debye]			13.58005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1688.1226023	Eh
Final Single Point Energy	-1688.15177857
Nuclear Repulsion	2552.21360328	Eh
Zero point vibrational energy	0.32488038	Eh
Dispersion correction	-0.020118021	Eh


Total enthalpy	-1687.80268257	Eh
Final Gibbs free energy	-1687.87824706	Eh

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