/GSH GSH-H_tt_354_OptFreq

Title:	/GSH GSH-H_tt_354_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302140
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_354_OptFreq
N	-3.165506	1.579304	0.681698
H	-2.927396	2.550856	0.544813
C	-4.561477	1.208228	0.745872
H	-4.677882	0.287786	1.315305
C	-5.226701	0.982837	-0.604186
O	-6.329069	0.532821	-0.722209
C	-2.249229	0.661569	0.331711
C	-0.843871	1.193915	0.004847
O	-2.481723	-0.534458	0.243682
N	-0.021418	0.003408	-0.131273
H	-0.461026	1.804612	0.824314
C	-0.842166	2.016068	-1.296939
H	-0.563277	-0.855874	-0.152559
H	0.171110	2.063638	-1.689302
H	-1.475537	1.532501	-2.041892
O	-4.461700	1.367433	-1.648934
H	-4.983074	1.200553	-2.445575
H	-5.119694	1.991287	1.259077
S	-1.481325	3.696187	-1.109854
H	-0.428191	4.188358	-0.445629
C	1.298504	0.005222	-0.091831
O	1.948549	1.069681	-0.004875
C	1.985099	-1.347170	-0.129775
H	2.149958	-1.656325	0.907696
H	1.303980	-2.081250	-0.561275
C	3.305093	-1.375337	-0.912788
H	3.204076	-0.831485	-1.856548
H	3.523035	-2.412081	-1.170793
C	4.533737	-0.852288	-0.157044
H	4.614020	-1.345026	0.812628
N	4.459776	0.621164	0.055209
H	4.963142	1.071381	-0.716208
H	3.403292	0.919885	0.064582
C	5.802740	-1.112503	-0.965222
O	6.402685	-0.229071	-1.517711
O	6.115632	-2.400855	-0.991656
H	6.908072	-2.526027	-1.534296
H	4.920844	0.904496	0.916117

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	1.445874
N1	C7	1.343239
N1	H2	1.009627
C3	C5	1.521835
C3	H18	1.090031
C3	H4	1.088585
C5	O16	1.350792
C5	O6	1.196520
C7	C8	1.537941
C7	O9	1.221590
C8	C12	1.539671
C8	N10	1.453363
C8	H11	1.091351
N10	C21	1.320512
N10	H13	1.016086
C12	S19	1.807298
C12	H15	1.090849
C12	H14	1.087630
O16	H17	0.966601
S19	H20	1.338850
C21	C23	1.517174
C21	O22	1.250277
C23	C26	1.535020
C23	H24	1.095035
C23	H25	1.090408
C26	C29	1.534371
C26	H27	1.093921
C26	H28	1.090368
C29	C34	1.526837
C29	N31	1.490497
C29	H30	1.090642
N31	H33	1.097944
N31	H32	1.025259
N31	H38	1.016869
C34	O36	1.326066
C34	O35	1.202344
O36	H37	0.968549

Total SCF energy

	Value	Units
Total Energy	-1406.25626287	Eh
Nuclear Repulsion	1733.81528027	Eh
Electronic Energy	-3140.07154315	Eh
One Electron Energy	-5352.47087224	Eh
Two Electron Energy	2212.39932909	Eh
Potential Energy	-2806.90416247	Eh
Kinetic Energy	1400.64789960	Eh
Virial Ratio	2.00400412
Dispersion correction	-0.076327978	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.35433	-5.75593	5.59840
y	-3.04788	2.28555	-0.76233
z	2.30628	-1.61498	0.69129
μ [Debye]			14.46841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25626287	Eh
Final Single Point Energy	-1406.33751345
Nuclear Repulsion	1733.81528027	Eh
Zero point vibrational energy	0.30959121	Eh
Dispersion correction	-0.076327978	Eh


Total enthalpy	-1406.00422494	Eh
Final Gibbs free energy	-1406.07067411	Eh

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