/GSH GSH-H_ct_093_OptFreq

Title:	/GSH GSH-H_ct_093_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303040
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_093_OptFreq
N	-0.623174	-3.363927	1.026300
H	-0.621677	-3.689880	0.068312
C	-0.403438	-4.332652	2.093868
H	-1.109904	-4.147801	2.905805
C	1.024290	-4.259279	2.635351
O	1.878685	-5.079835	2.423339
C	-0.635730	-2.040798	1.258038
C	-0.975942	-1.091580	0.101250
O	-0.417264	-1.569082	2.375648
N	-0.005087	-0.020181	-0.021299
H	-1.883859	-0.609821	0.477839
C	-1.397501	-1.723423	-1.230677
H	-0.374516	0.917096	0.020373
H	-2.253483	-2.377314	-1.059164
H	-1.713078	-0.913157	-1.885827
O	1.302471	-3.166084	3.362792
H	0.577305	-2.484756	3.227799
H	-0.563216	-5.331039	1.696483
S	-0.071058	-2.659499	-2.050921
H	-0.827451	-3.143231	-3.041592
C	1.361549	-0.024466	0.089763
O	1.972766	1.019139	0.174502
C	2.120018	-1.340772	0.090895
H	1.473811	-2.214794	0.119818
H	2.674028	-1.390924	-0.848264
C	3.082979	-1.367556	1.277416
H	2.514867	-1.212742	2.196879
H	3.789466	-0.540827	1.193952
C	3.815324	-2.715200	1.368196
H	3.191315	-3.523035	0.988069
N	4.082506	-3.063798	2.805388
H	4.733220	-2.405340	3.232823
H	3.177396	-3.057304	3.303949
C	5.096799	-2.702644	0.551396
O	5.098072	-2.587869	-0.635649
O	6.192341	-2.805754	1.326717
H	6.977905	-2.765868	0.761889
H	4.475660	-4.001140	2.890502

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	1.458223
N1	C7	1.343328
N1	H2	1.011923
C3	C5	1.528723
C3	H4	1.092019
C3	H18	1.086380
C5	O16	1.342248
C5	O6	1.203433
C7	C8	1.534574
C7	O9	1.232597
C8	C12	1.533286
C8	N10	1.451025
C8	H11	1.094634
N10	C21	1.371148
N10	H13	1.008317
C12	S19	1.818925
C12	H14	1.090732
C12	H15	1.088734
O16	H17	1.004140
S19	H20	1.336995
C21	C23	1.519190
C21	O22	1.212385
C23	C26	1.528347
C23	H25	1.091541
C23	H24	1.087352
C26	C29	1.536462
C26	H27	1.091847
C26	H28	1.090675
C29	C34	1.519703
C29	N31	1.502807
C29	H30	1.089257
N31	H33	1.033358
N31	H38	1.020012
N31	H32	1.019655
C34	O36	1.346093
C34	O35	1.192582
O36	H37	0.968366

Total SCF energy

	Value	Units
Total Energy	-1406.22267638	Eh
Nuclear Repulsion	1925.10241705	Eh
Electronic Energy	-3331.32509342	Eh
One Electron Energy	-5732.99741987	Eh
Two Electron Energy	2401.67232644	Eh
Potential Energy	-2806.85477719	Eh
Kinetic Energy	1400.63210081	Eh
Virial Ratio	2.00399147
Dispersion correction	-0.084873998	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.63974	3.94716	0.30741
y	-1.60745	-0.09904	-1.70649
z	1.85064	-0.45870	1.39193
μ [Debye]			5.65176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22267638	Eh
Final Single Point Energy	-1406.31293988
Nuclear Repulsion	1925.10241705	Eh
Zero point vibrational energy	0.31148955	Eh
Dispersion correction	-0.084873998	Eh


Total enthalpy	-1405.97817237	Eh
Final Gibbs free energy	-1406.04317171	Eh

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