/GSH GSH-H_tt_271_OptFreq

Title:	/GSH GSH-H_tt_271_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302216
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_271_OptFreq
N	-0.415288	2.702996	-2.473718
H	-0.905706	3.380999	-1.904640
C	-0.046408	3.027317	-3.826490
H	-0.491851	2.310391	-4.523358
C	1.462423	3.020648	-4.058767
O	2.285957	2.859510	-3.200693
C	-0.173719	1.482762	-1.976435
C	-0.681180	1.182875	-0.545517
O	0.385110	0.608839	-2.634323
N	0.033162	0.015187	-0.053950
H	-1.726879	0.878886	-0.653199
C	-0.613772	2.359338	0.439245
H	-0.403126	-0.876698	-0.215441
H	-0.660016	1.955694	1.448468
H	0.319770	2.901660	0.320457
O	1.838565	3.195478	-5.331884
H	1.085990	3.301482	-5.923864
H	-0.433101	4.018906	-4.068631
S	-2.031714	3.467013	0.166888
H	-1.546312	4.516524	0.838229
C	1.386178	0.042785	-0.042457
O	2.002245	1.102728	-0.055402
C	2.103382	-1.296895	-0.046282
H	2.049983	-1.712978	0.963030
H	1.572494	-1.994328	-0.700335
C	3.571387	-1.154041	-0.447095
H	4.097971	-2.083079	-0.230344
H	4.034389	-0.370572	0.153685
C	3.830941	-0.848131	-1.929487
H	4.908317	-0.747825	-2.070343
N	3.192295	0.422010	-2.380195
H	2.209079	0.278021	-2.678063
H	3.129926	1.097468	-1.608326
C	3.337553	-1.948044	-2.861417
O	2.522696	-1.767116	-3.723593
O	3.926402	-3.111671	-2.587065
H	3.602908	-3.777357	-3.210515
H	3.670021	0.857834	-3.166027

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	1.439183
N1	C7	1.339633
N1	H2	1.011952
C3	C5	1.526620
C3	H4	1.094544
C3	H18	1.091518
C5	O16	1.338983
C5	O6	1.200194
C7	C8	1.547571
C7	O9	1.228352
C8	C12	1.535697
C8	N10	1.454448
C8	H11	1.094299
N10	C21	1.353346
N10	H13	1.005925
C12	S19	1.819803
C12	H14	1.087933
C12	H15	1.086151
O16	H17	0.963352
S19	H20	1.337082
C21	C23	1.519585
C21	O22	1.226045
C23	C26	1.528430
C23	H25	1.093636
C23	H24	1.093017
C26	C29	1.535720
C26	H28	1.090473
C26	H27	1.089671
C29	C34	1.523724
C29	N31	1.491397
C29	H30	1.091165
N31	H32	1.037387
N31	H33	1.027577
N31	H38	1.017692
C34	O36	1.332681
C34	O35	1.200031
O36	H37	0.967717

Total SCF energy

	Value	Units
Total Energy	-1406.25310283	Eh
Nuclear Repulsion	1910.98216357	Eh
Electronic Energy	-3317.23526639	Eh
One Electron Energy	-5706.53305238	Eh
Two Electron Energy	2389.29778599	Eh
Potential Energy	-2806.93095014	Eh
Kinetic Energy	1400.67784731	Eh
Virial Ratio	2.00398040
Dispersion correction	-0.083061037	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.54608	-2.14386	0.40222
y	-2.69486	1.86330	-0.83156
z	4.70079	-5.00931	-0.30852
μ [Debye]			2.47543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25310283	Eh
Final Single Point Energy	-1406.34145545
Nuclear Repulsion	1910.98216357	Eh
Zero point vibrational energy	0.31098838	Eh
Dispersion correction	-0.083061037	Eh


Total enthalpy	-1406.00619616	Eh
Final Gibbs free energy	-1406.07122296	Eh

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