/GSH GSH-H_ct_267_OptFreq

Title:	/GSH GSH-H_ct_267_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302874
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_267_OptFreq
N	-1.149049	-1.104905	2.391161
H	-0.950176	-0.122077	2.339884
C	-1.661965	-1.688061	3.603954
H	-1.912926	-0.894746	4.311103
C	-0.687624	-2.614081	4.307017
O	0.524997	-2.547065	4.257143
C	-1.076544	-1.871550	1.268487
C	-0.899937	-1.112049	-0.060480
O	-1.228614	-3.075411	1.309723
N	0.029756	0.002629	0.039631
H	-1.872241	-0.639638	-0.227975
C	-0.693912	-2.109228	-1.209710
H	-0.340322	0.922060	-0.142571
H	0.078431	-2.836257	-0.968193
H	-1.608565	-2.684998	-1.330120
O	-1.316039	-3.504294	5.053690
H	-0.661924	-4.047098	5.516524
H	-2.569617	-2.257915	3.402846
S	-0.207729	-1.362077	-2.776534
H	-1.324366	-0.656582	-2.991839
C	1.392376	-0.007903	0.007672
O	2.021649	1.036079	-0.011534
C	2.108897	-1.345934	-0.005598
H	2.030423	-1.743084	-1.019271
H	1.623601	-2.061603	0.657683
C	3.594724	-1.192521	0.315567
H	4.067211	-0.611694	-0.479542
H	4.049846	-2.188057	0.336072
C	3.886838	-0.481262	1.641959
H	3.595016	0.564128	1.577917
N	5.360521	-0.581891	1.940804
H	5.435094	-1.374020	2.609241
H	5.914968	-0.759127	1.104870
C	3.217220	-1.186561	2.818668
O	3.861418	-1.933630	3.523412
O	1.947917	-0.908437	2.892577
H	1.434058	-1.526768	3.502609
H	5.718981	0.255131	2.397879

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	1.440146
N1	C7	1.361396
N1	H2	1.004057
C3	C5	1.516955
C3	H4	1.091966
C3	H18	1.090417
C5	O16	1.320949
C5	O6	1.215495
C7	C8	1.540839
C7	O9	1.214128
C8	C12	1.535429
C8	N10	1.454943
C8	H11	1.093893
N10	C21	1.363035
N10	H13	1.007724
C12	S19	1.802650
C12	H14	1.087849
C12	H15	1.087474
O16	H17	0.967842
S19	H20	1.338267
C21	C23	1.517862
C21	O22	1.219119
C23	C26	1.527863
C23	H24	1.091522
C23	H25	1.089787
C26	C29	1.533146
C26	H28	1.094828
C26	H27	1.092155
C29	C34	1.526591
C29	N31	1.507042
C29	H30	1.087245
N31	H32	1.039152
N31	H38	1.018831
N31	H33	1.018631
C34	O36	1.301517
C34	O35	1.212340
O36	H37	1.009219

Total SCF energy

	Value	Units
Total Energy	-1406.23347843	Eh
Nuclear Repulsion	1896.93623005	Eh
Electronic Energy	-3303.16970847	Eh
One Electron Energy	-5678.83248402	Eh
Two Electron Energy	2375.66277555	Eh
Potential Energy	-2806.87087911	Eh
Kinetic Energy	1400.63740068	Eh
Virial Ratio	2.00399538
Dispersion correction	-0.081289809	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.07603	-2.97372	3.10231
y	2.18078	-0.91079	1.26999
z	-3.30371	4.57566	1.27195
μ [Debye]			9.11336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23347843	Eh
Final Single Point Energy	-1406.32029421
Nuclear Repulsion	1896.93623005	Eh
Zero point vibrational energy	0.31036129	Eh
Dispersion correction	-0.081289809	Eh


Total enthalpy	-1405.98634223	Eh
Final Gibbs free energy	-1406.05171011	Eh

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