/GSH GSH-H_tc_284_OptFreq

Title:	/GSH GSH-H_tc_284_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302569
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_284_OptFreq
N	0.854002	3.237575	0.597907
H	1.380596	4.072809	0.388693
C	0.476841	3.039262	1.974621
H	-0.009928	3.923226	2.389367
C	1.684552	2.686681	2.835363
O	2.438898	1.762223	2.616302
C	0.410224	2.627270	-0.549938
C	-0.530845	1.414862	-0.490587
O	0.710050	3.083203	-1.629331
N	-0.140327	0.405587	0.493321
H	-0.470514	0.988286	-1.491731
C	-1.972266	1.861299	-0.222908
H	-0.855842	-0.004868	1.070785
H	-2.597179	0.975068	-0.088373
H	-2.039384	2.453650	0.691541
O	1.816657	3.505089	3.871742
H	2.575891	3.229858	4.404841
H	-0.213642	2.204366	2.056574
S	-2.728933	2.739087	-1.605942
H	-1.760073	3.645957	-1.778893
C	1.080489	-0.151352	0.478428
O	1.932744	0.220233	-0.330589
C	1.343690	-1.229836	1.514115
H	1.199053	-0.794315	2.506386
H	0.580668	-2.003793	1.397316
C	2.724977	-1.877361	1.407861
H	2.723596	-2.789475	2.004436
H	2.928583	-2.169487	0.374617
C	3.877225	-1.011516	1.929854
H	3.636364	-0.635404	2.924797
N	4.153150	0.159018	1.043608
H	3.398591	0.211311	0.304261
H	4.096118	1.029306	1.570485
C	5.181937	-1.799262	2.010625
O	6.153313	-1.510089	1.362726
O	5.097235	-2.811051	2.864764
H	5.942400	-3.283356	2.879522
H	5.088012	0.039853	0.638401

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.441152
N1	C7	1.373666
N1	H2	1.009301
C3	C5	1.524387
C3	H4	1.091032
C3	H18	1.086524
C5	O16	1.327149
C5	O6	1.213115
C7	C8	1.535925
C7	O9	1.209487
C8	C12	1.532531
C8	N10	1.462606
C8	H11	1.089907
N10	C21	1.341937
N10	H13	1.006926
C12	S19	1.804395
C12	H14	1.092713
C12	H15	1.091605
O16	H17	0.967669
S19	H20	1.338288
C21	C23	1.518239
C21	O22	1.232446
C23	C26	1.529226
C23	H24	1.093252
C23	H25	1.093094
C26	C29	1.532919
C26	H28	1.092880
C26	H27	1.089888
C29	C34	1.526218
C29	N31	1.493893
C29	H30	1.090590
N31	H32	1.057699
N31	H38	1.025846
N31	H33	1.018947
C34	O36	1.326818
C34	O35	1.202899
O36	H37	0.968294

Total SCF energy

	Value	Units
Total Energy	-1406.24623374	Eh
Nuclear Repulsion	1854.64580583	Eh
Electronic Energy	-3260.89203957	Eh
One Electron Energy	-5592.67406442	Eh
Two Electron Energy	2331.78202485	Eh
Potential Energy	-2807.73690317	Eh
Kinetic Energy	1401.49066944	Eh
Virial Ratio	2.00339322
Dispersion correction	-0.080204854	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37177	2.87514	1.50337
y	-5.37973	3.63092	-1.74881
z	6.10807	-2.67395	3.43412
μ [Debye]			10.51446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24623374	Eh
Final Single Point Energy	-1406.3264998
Nuclear Repulsion	1854.64580583	Eh
Zero point vibrational energy	0.3101917	Eh
Dispersion correction	-0.080204854	Eh


Total enthalpy	-1405.9946656	Eh
Final Gibbs free energy	-1406.06349036	Eh

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