PYRITINOL_3

Title:	PYRITINOL_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285810
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H17N2O4S2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
PYRITINOL_3
C	-1.437498	2.504476	-0.106273
C	-0.168355	0.853506	-1.244420
C	-1.184951	-0.064057	-1.188518
C	-2.374435	0.333013	-0.563762
C	-2.502712	1.628933	-0.042676
H	0.787119	0.631966	-1.696763
C	-1.483974	3.873034	0.475460
H	-0.518735	4.370978	0.401928
H	-2.231761	4.475732	-0.040691
H	-1.780171	3.823678	1.522932
O	-3.628221	2.036896	0.552094
H	-4.277583	1.326223	0.556873
O	-3.440795	-0.444234	-0.418155
H	-3.223462	-1.381138	-0.560403
C	-0.977070	-1.427240	-1.766542
H	-1.627395	-1.591276	-2.629895
H	0.051781	-1.533856	-2.101849
S	-1.395035	-2.831841	-0.666989
N	-0.314939	2.073720	-0.713745
S	-0.864837	-2.332067	1.227729
C	0.945365	-2.534717	1.302383
C	1.725608	-1.423903	0.668645
H	1.204173	-3.496632	0.864305
H	1.144167	-2.602358	2.375867
C	2.569238	-1.660404	-0.408857
C	1.651642	-0.106605	1.117845
H	2.657563	-2.667899	-0.804853
N	3.302920	-0.731521	-1.006685
C	2.436852	0.864512	0.512397
O	0.839447	0.330795	2.113022
C	3.265414	0.519297	-0.551875
O	2.332481	2.172364	0.886722
H	0.114515	-0.283133	2.260657
C	4.107011	1.555643	-1.229606
H	1.913177	2.214718	1.750827
H	4.754082	2.060000	-0.511733
H	4.713635	1.080107	-1.994914
H	3.492431	2.329698	-1.695168
H	0.493541	2.682575	-0.696829

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	C7	1.487792
C1	C5	1.380326
C1	N19	1.347112
C2	C3	1.370589
C2	N19	1.338665
C2	H6	1.080104
C3	C15	1.495190
C3	C4	1.401020
C4	C5	1.402638
C4	O13	1.327568
C5	O11	1.336771
C7	H9	1.090340
C7	H10	1.089663
C7	H8	1.088596
O11	H12	0.962679
O13	H14	0.972243
C15	S18	1.832107
C15	H16	1.093256
C15	H17	1.087351
S18	S20	2.029985
N19	H39	1.012240
S20	C21	1.823039
C21	C22	1.498102
C21	H24	1.093831
C21	H23	1.088198
C22	C26	1.393745
C22	C25	1.388760
C25	N28	1.326089
C25	H27	1.086122
C26	C29	1.387873
C26	O30	1.356966
N28	C31	1.331467
C29	C31	1.392251
C29	O32	1.364364
O30	H33	0.961369
C31	C34	1.497203
O32	H35	0.961399
C34	H38	1.092528
C34	H36	1.090146
C34	H37	1.086197

Total SCF energy

	Value	Units
Total Energy	-1750.43908928	Eh
Nuclear Repulsion	2292.85149117	Eh
Electronic Energy	-4043.29058045	Eh
One Electron Energy	-6937.71604295	Eh
Two Electron Energy	2894.42546251	Eh
Potential Energy	-3494.77629368	Eh
Kinetic Energy	1744.33720440	Eh
Virial Ratio	2.00349811
Dispersion correction	-0.025806199	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.51100	-8.94129	-1.43030
y	11.44773	-10.13163	1.31610
z	-3.01093	2.75717	-0.25376
μ [Debye]			4.98235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1750.43908928	Eh
Final Single Point Energy	-1750.46942502
Nuclear Repulsion	2292.85149117	Eh
Zero point vibrational energy	0.30814785	Eh
Dispersion correction	-0.025806199	Eh


Total enthalpy	-1750.13829558	Eh
Final Gibbs free energy	-1750.20911766	Eh

Report data

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