/GSH GSH-H_ct_237_OptFreq

Title:	/GSH GSH-H_ct_237_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302902
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_237_OptFreq
N	-1.527416	-2.855107	-1.855882
H	-2.196729	-3.113240	-1.144001
C	-1.637109	-3.449805	-3.158724
H	-2.680796	-3.557606	-3.459640
C	-0.977868	-4.807119	-3.279493
O	-0.201657	-5.313032	-2.494387
C	-0.766177	-1.747285	-1.648583
C	-0.909894	-1.118373	-0.243614
O	-0.004749	-1.297315	-2.480477
N	0.003771	-0.016034	-0.047491
H	-0.695943	-1.903902	0.485145
C	-2.344187	-0.618260	0.015231
H	-0.352985	0.918727	-0.173686
H	-2.304447	0.163644	0.771981
H	-2.775348	-0.202203	-0.894968
O	-1.345305	-5.415283	-4.397865
H	-0.888229	-6.265514	-4.461402
H	-1.151826	-2.795301	-3.887038
S	-3.383853	-1.974612	0.632517
H	-4.553136	-1.511323	0.179053
C	1.367983	-0.067158	-0.004764
O	2.048971	0.931587	0.064514
C	2.008409	-1.449467	0.008705
H	1.521025	-2.082393	-0.732794
H	3.035019	-1.280304	-0.321469
C	1.974615	-2.090062	1.403861
H	1.008568	-1.937434	1.886048
H	2.721855	-1.632795	2.057122
C	2.174778	-3.603561	1.343053
H	2.188868	-4.048172	2.337805
N	3.504595	-3.919041	0.692752
H	3.485134	-3.610019	-0.281829
H	4.270912	-3.450183	1.176949
C	1.047998	-4.232494	0.518050
O	-0.083489	-4.203610	0.909066
O	1.486980	-4.704678	-0.637281
H	0.736386	-4.941641	-1.261055
H	3.683401	-4.923535	0.677702

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	1.436348
N1	C7	1.360047
N1	H2	1.010637
C3	C5	1.513765
C3	H18	1.092848
C3	H4	1.091537
C5	O16	1.325002
C5	O6	1.214431
C7	C8	1.546002
C7	O9	1.214205
C8	C12	1.540880
C8	N10	1.445129
C8	H11	1.092667
N10	C21	1.365838
N10	H13	1.008453
C12	S19	1.817041
C12	H15	1.089709
C12	H14	1.088863
O16	H17	0.967392
S19	H20	1.336970
C21	C23	1.523517
C21	O22	1.210800
C23	C26	1.535566
C23	H25	1.091586
C23	H24	1.089935
C26	C29	1.527888
C26	H28	1.092799
C26	H27	1.090434
C29	C34	1.531607
C29	N31	1.513550
C29	H30	1.089683
N31	H32	1.022586
N31	H33	1.020547
N31	H38	1.020395
C34	O36	1.323047
C34	O35	1.197493
O36	H37	1.004309

Total SCF energy

	Value	Units
Total Energy	-1406.21902369	Eh
Nuclear Repulsion	1910.89679084	Eh
Electronic Energy	-3317.11581453	Eh
One Electron Energy	-5706.22333474	Eh
Two Electron Energy	2389.10752021	Eh
Potential Energy	-2806.84292621	Eh
Kinetic Energy	1400.62390252	Eh
Virial Ratio	2.00399473
Dispersion correction	-0.081666220	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.08419	-3.47345	2.61074
y	0.60826	-3.53301	-2.92475
z	4.72769	-3.62850	1.09919
μ [Debye]			10.34931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21902369	Eh
Final Single Point Energy	-1406.30710557
Nuclear Repulsion	1910.89679084	Eh
Zero point vibrational energy	0.31025828	Eh
Dispersion correction	-0.081666220	Eh


Total enthalpy	-1405.97185524	Eh
Final Gibbs free energy	-1406.0377185	Eh

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