/GSH GSH-H_cc_230_OptFreq

Title:	/GSH GSH-H_cc_230_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303277
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_230_OptFreq
N	-2.246598	-1.252375	-2.303645
H	-3.023817	-0.878866	-2.829494
C	-1.829800	-2.605283	-2.620844
H	-1.924524	-3.280051	-1.767405
C	-0.397475	-2.696866	-3.127694
O	0.128783	-3.755699	-3.379566
C	-2.106433	-0.636681	-1.075802
C	-0.994717	-1.119996	-0.134404
O	-2.767741	0.330067	-0.778959
N	-0.020614	-0.041311	-0.087933
H	-0.520876	-2.016301	-0.523288
C	-1.594490	-1.445436	1.231723
H	-0.398642	0.890977	0.016926
H	-0.808714	-1.792100	1.903184
H	-2.049439	-0.557666	1.666985
O	0.266775	-1.548634	-3.250707
H	-0.343548	-0.820107	-3.047925
H	-2.473385	-3.005848	-3.404573
S	-2.816339	-2.776251	1.108111
H	-3.858525	-2.001157	0.786152
C	1.341795	-0.091790	-0.110617
O	2.012559	0.921386	-0.098136
C	2.021291	-1.452620	-0.154674
H	2.324595	-1.702097	0.865761
H	1.353385	-2.242444	-0.482730
C	3.241026	-1.361398	-1.071366
H	3.955039	-0.650854	-0.649751
H	2.922294	-0.971628	-2.043160
C	3.917673	-2.716262	-1.296839
H	4.382203	-3.112792	-0.395778
N	4.995505	-2.526169	-2.341050
H	4.533007	-2.419199	-3.250539
H	5.555533	-1.694990	-2.146644
C	2.887855	-3.706183	-1.836095
O	2.251093	-4.414318	-1.114544
O	2.742717	-3.560022	-3.152795
H	1.823367	-3.840651	-3.417171
H	5.618435	-3.332371	-2.402378

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	1.450757
N1	C7	1.380697
N1	H2	1.009998
C3	C5	1.522117
C3	H4	1.092082
C3	H18	1.090360
C5	O16	1.332215
C5	O6	1.208931
C7	C8	1.534841
C7	O9	1.208324
C8	C12	1.527070
C8	N10	1.454166
C8	H11	1.085872
N10	C21	1.363533
N10	H13	1.011465
C12	S19	1.810874
C12	H14	1.090174
C12	H15	1.088378
O16	H17	0.971785
S19	H20	1.338126
C21	C23	1.521681
C21	O22	1.215157
C23	C26	1.528528
C23	H24	1.093398
C23	H25	1.085146
C26	C29	1.531126
C26	H28	1.094484
C26	H27	1.091992
C29	C34	1.526848
C29	N31	1.512691
C29	H30	1.088547
N31	H32	1.025923
N31	H33	1.020923
N31	H38	1.020669
C34	O36	1.332714
C34	O35	1.194804
O36	H37	0.996921

Total SCF energy

	Value	Units
Total Energy	-1406.21033952	Eh
Nuclear Repulsion	1908.08018156	Eh
Electronic Energy	-3314.29052108	Eh
One Electron Energy	-5699.60421278	Eh
Two Electron Energy	2385.31369171	Eh
Potential Energy	-2806.81879460	Eh
Kinetic Energy	1400.60845508	Eh
Virial Ratio	2.00399961
Dispersion correction	-0.081853418	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.72939	-5.09953	4.62986
y	0.58507	-1.48129	-0.89623
z	-0.08190	-1.91467	-1.99658
μ [Debye]			13.01668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21033952	Eh
Final Single Point Energy	-1406.29851533
Nuclear Repulsion	1908.08018156	Eh
Zero point vibrational energy	0.31040022	Eh
Dispersion correction	-0.081853418	Eh


Total enthalpy	-1405.96352898	Eh
Final Gibbs free energy	-1406.02915089	Eh

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