/GSH GSH-H_tc_108_OptFreq

Title:	/GSH GSH-H_tc_108_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302735
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_tc_108_OptFreq
N	-1.755974	1.163007	2.310559
H	-2.630861	1.025463	2.797484
C	-0.586518	0.646635	2.997695
H	-0.845088	0.519468	4.051380
C	0.625476	1.566046	2.981338
O	1.742626	1.128661	3.138923
C	-1.950701	1.077716	0.935204
C	-0.717872	1.242442	0.031565
O	-3.055289	0.938160	0.476167
N	0.034812	-0.010945	-0.014668
H	-0.042824	1.977448	0.465100
C	-1.135602	1.739529	-1.347662
H	-0.456556	-0.881264	-0.138234
H	-0.279708	1.719225	-2.019731
H	-1.921133	1.105630	-1.756118
O	0.398064	2.858125	2.819910
H	-0.551275	3.003850	2.679191
H	-0.260637	-0.327124	2.631947
S	-1.810485	3.414650	-1.249167
H	-0.635916	4.051992	-1.322659
C	1.379147	0.005168	-0.059661
O	2.000208	1.071065	-0.088995
C	2.104565	-1.321536	0.003720
H	1.401225	-2.149678	-0.092964
H	2.780714	-1.372644	-0.852616
C	2.877026	-1.496944	1.326131
H	3.135621	-2.550806	1.425980
H	2.237817	-1.244035	2.174225
C	4.194614	-0.728048	1.478601
H	4.669054	-1.052928	2.407722
N	4.008960	0.747737	1.558296
H	3.376055	1.042589	0.768626
H	3.511043	1.023305	2.412620
C	5.201316	-0.971495	0.358931
O	5.813660	-0.083124	-0.167264
O	5.323727	-2.266914	0.078314
H	6.009134	-2.375347	-0.597028
H	4.906556	1.222117	1.467949

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	1.451352
N1	C7	1.391688
N1	H2	1.010664
C3	C5	1.521353
C3	H4	1.092374
C3	H18	1.090035
C5	O16	1.321833
C5	O6	1.210026
C7	C8	1.537389
C7	O9	1.204286
C8	C12	1.524422
C8	N10	1.462754
C8	H11	1.088061
N10	C21	1.345184
N10	H13	1.007058
C12	S19	1.808646
C12	H15	1.088909
C12	H14	1.088413
O16	H17	0.970712
S19	H20	1.338364
C21	C23	1.513404
C21	O22	1.233983
C23	C26	1.541504
C23	H25	1.092292
C23	H24	1.090804
C26	C29	1.533130
C26	H28	1.091703
C26	H27	1.089709
C29	C34	1.525246
C29	N31	1.489550
C29	H30	1.092660
N31	H32	1.054080
N31	H33	1.026513
N31	H38	1.019253
C34	O36	1.331105
C34	O35	1.200437
O36	H37	0.968312

Total SCF energy

	Value	Units
Total Energy	-1406.24175404	Eh
Nuclear Repulsion	1879.93113773	Eh
Electronic Energy	-3286.17289177	Eh
One Electron Energy	-5642.93638600	Eh
Two Electron Energy	2356.76349423	Eh
Potential Energy	-2806.90102224	Eh
Kinetic Energy	1400.65926820	Eh
Virial Ratio	2.00398561
Dispersion correction	-0.082037027	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.53425	-2.29611	2.23814
y	-7.71179	5.34431	-2.36749
z	2.68995	-1.19247	1.49748
μ [Debye]			9.11394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24175404	Eh
Final Single Point Energy	-1406.32919881
Nuclear Repulsion	1879.93113773	Eh
Zero point vibrational energy	0.31136064	Eh
Dispersion correction	-0.082037027	Eh


Total enthalpy	-1405.99370689	Eh
Final Gibbs free energy	-1406.05909318	Eh

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