/GSH GSH-H_ct_131_OptFreq

Title:	/GSH GSH-H_ct_131_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303002
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_ct_131_OptFreq
N	-1.200138	-2.925571	-1.936216
H	-1.686394	-3.366292	-1.174443
C	-0.784063	-3.757852	-3.036486
H	-1.516383	-4.546273	-3.209176
C	0.575442	-4.388569	-2.775509
O	1.237338	-4.216926	-1.784036
C	-0.550759	-1.759972	-1.702195
C	-0.865576	-1.105796	-0.343954
O	0.228057	-1.260295	-2.488742
N	0.021412	0.010546	-0.099223
H	-0.728431	-1.861554	0.434837
C	-2.317884	-0.626166	-0.265008
H	-0.375189	0.932947	-0.232252
H	-2.987008	-1.474301	-0.400420
H	-2.494514	-0.198787	0.721259
O	0.942565	-5.165225	-3.798032
H	1.799946	-5.560166	-3.591147
H	-0.715516	-3.164901	-3.948574
S	-2.624663	0.628210	-1.544201
H	-3.698778	1.168270	-0.960013
C	1.355766	-0.018921	-0.071382
O	1.992415	1.048436	-0.022236
C	2.107667	-1.331804	-0.008855
H	2.634782	-1.315180	0.950410
H	1.443567	-2.192921	0.019279
C	3.097085	-1.590167	-1.161488
H	2.534837	-1.868737	-2.048970
H	3.681968	-2.465719	-0.877135
C	4.064372	-0.467457	-1.573434
H	4.981877	-0.924112	-1.952813
N	4.425732	0.444176	-0.449689
H	4.935781	1.248413	-0.817909
H	3.463336	0.811512	-0.080982
C	3.586662	0.461461	-2.691740
O	3.798311	1.644539	-2.672273
O	3.005981	-0.204842	-3.679190
H	2.737364	0.423822	-4.363738
H	4.967330	-0.018750	0.273696

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	1.440973
N1	C7	1.354651
N1	H2	1.005474
C3	C5	1.521239
C3	H18	1.090043
C3	H4	1.089827
C5	O16	1.335488
C5	O6	1.204403
C7	C8	1.540089
C7	O9	1.214450
C8	C12	1.531495
C8	N10	1.446672
C8	H11	1.093844
N10	C21	1.334970
N10	H13	1.012824
C12	S19	1.817665
C12	H15	1.089300
C12	H14	1.088759
O16	H17	0.966376
S19	H20	1.336661
C21	C23	1.514241
C21	O22	1.243780
C23	C26	1.540864
C23	H24	1.094676
C23	H25	1.087816
C26	C29	1.538123
C26	H28	1.090659
C26	H27	1.086899
C29	C34	1.530263
C29	N31	1.491462
C29	H30	1.092830
N31	H33	1.094115
N31	H32	1.021045
N31	H38	1.015340
C34	O36	1.325220
C34	O35	1.202018
O36	H37	0.967460

Total SCF energy

	Value	Units
Total Energy	-1406.24572545	Eh
Nuclear Repulsion	1906.38147785	Eh
Electronic Energy	-3312.62720330	Eh
One Electron Energy	-5697.87512067	Eh
Two Electron Energy	2385.24791737	Eh
Potential Energy	-2806.90482259	Eh
Kinetic Energy	1400.65909715	Eh
Virial Ratio	2.00398857
Dispersion correction	-0.081682933	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.49128	-0.88920	1.60208
y	-4.05485	3.02511	-1.02974
z	7.41270	-5.85564	1.55706
μ [Debye]			6.25275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24572545	Eh
Final Single Point Energy	-1406.33216707
Nuclear Repulsion	1906.38147785	Eh
Zero point vibrational energy	0.30993505	Eh
Dispersion correction	-0.081682933	Eh


Total enthalpy	-1405.99894611	Eh
Final Gibbs free energy	-1406.06478234	Eh

Report data

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