/GSH GSH-H_cc_234_OptFreq

Title:	/GSH GSH-H_cc_234_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303273
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_cc_234_OptFreq
N	-1.399742	-2.726009	-1.986668
H	-1.319158	-2.915985	-2.973955
C	-1.792133	-3.824967	-1.139099
H	-2.432913	-3.499824	-0.317444
C	-0.617629	-4.573689	-0.524136
O	0.497934	-4.135344	-0.423881
C	-0.871854	-1.532527	-1.632309
C	-0.905651	-1.133235	-0.141678
O	-0.419082	-0.765358	-2.465256
N	-0.013361	-0.018826	0.105303
H	-0.601410	-1.985872	0.466195
C	-2.323825	-0.720640	0.277304
H	-0.436395	0.898814	0.031831
H	-3.012403	-1.550486	0.135242
H	-2.308284	-0.458849	1.334001
O	-1.004469	-5.766648	-0.069241
H	-0.246185	-6.202089	0.343895
H	-2.389528	-4.523657	-1.723226
S	-2.882983	0.713012	-0.694561
H	-3.735565	1.177871	0.223902
C	1.321859	-0.023403	0.006768
O	1.941211	1.052788	0.010708
C	2.031410	-1.357185	-0.056044
H	1.939423	-1.817772	0.931847
H	1.513448	-2.034836	-0.732259
C	3.516221	-1.295396	-0.429312
H	3.878497	-2.321311	-0.483851
H	4.094294	-0.793629	0.350604
C	3.831911	-0.627231	-1.781298
H	4.781119	-0.993505	-2.170890
N	3.938247	0.858552	-1.594651
H	3.158895	1.118361	-0.895229
H	4.843426	1.115377	-1.209300
C	2.734894	-0.970374	-2.784969
O	2.505661	-2.100976	-3.099195
O	2.055136	0.110398	-3.173504
H	1.180133	-0.165349	-3.502350
H	3.786668	1.361040	-2.467109

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	1.442239
N1	C7	1.352270
N1	H2	1.008623
C3	C5	1.522571
C3	H4	1.091528
C3	H18	1.089152
C5	O16	1.334064
C5	O6	1.202779
C7	C8	1.543553
C7	O9	1.219570
C8	C12	1.535252
C8	N10	1.448823
C8	H11	1.090441
N10	C21	1.338859
N10	H13	1.013123
C12	S19	1.820038
C12	H15	1.088754
C12	H14	1.087642
O16	H17	0.967101
S19	H20	1.336624
C21	C23	1.512079
C21	O22	1.241692
C23	C26	1.532257
C23	H24	1.093860
C23	H25	1.088468
C26	C29	1.540770
C26	H28	1.092798
C26	H27	1.089367
C29	C34	1.525958
C29	N31	1.501231
C29	H30	1.089465
N31	H32	1.078926
N31	H38	1.018162
N31	H33	1.016761
C34	O36	1.334578
C34	O35	1.195636
O36	H37	0.974580

Total SCF energy

	Value	Units
Total Energy	-1406.24132013	Eh
Nuclear Repulsion	1937.47389364	Eh
Electronic Energy	-3343.71521377	Eh
One Electron Energy	-5759.48116060	Eh
Two Electron Energy	2415.76594683	Eh
Potential Energy	-2806.89611184	Eh
Kinetic Energy	1400.65479171	Eh
Virial Ratio	2.00398851
Dispersion correction	-0.083907860	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.03960	-3.08084	1.95876
y	-0.00460	0.14446	0.13986
z	6.13272	-5.25289	0.87983
μ [Debye]			5.46954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24132013	Eh
Final Single Point Energy	-1406.33128294
Nuclear Repulsion	1937.47389364	Eh
Zero point vibrational energy	0.31007194	Eh
Dispersion correction	-0.083907860	Eh


Total enthalpy	-1405.99727417	Eh
Final Gibbs free energy	-1406.06233435	Eh

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