/GSH GSH-H_tt_082_OptFreq

Title:	/GSH GSH-H_tt_082_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302397
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_tt_082_OptFreq
N	-1.200984	2.258272	2.490208
H	-1.912805	2.756031	1.984220
C	-1.266198	2.296583	3.928034
H	-0.280517	2.069505	4.337532
C	-2.275311	1.282075	4.472150
O	-2.973307	0.608064	3.770751
C	-0.595432	1.203580	1.883501
C	-0.865043	1.072158	0.371402
O	0.129364	0.430014	2.476434
N	-0.080006	-0.028883	-0.141465
H	-0.539564	1.995228	-0.113136
C	-2.345566	0.824553	0.051037
H	-0.538393	-0.929542	-0.073635
H	-2.971849	1.606174	0.477209
H	-2.480749	0.857449	-1.030313
O	-2.346330	1.196221	5.807339
H	-1.720906	1.787979	6.238006
H	-1.550615	3.298620	4.255457
S	-2.950465	-0.796122	0.577307
H	-2.942658	-0.545719	1.894763
C	1.249643	0.010002	-0.149756
O	1.867817	1.084283	-0.045774
C	1.951818	-1.326127	-0.282624
H	1.906456	-1.799814	0.703773
H	1.366830	-1.960311	-0.951264
C	3.395136	-1.268882	-0.790103
H	3.466698	-0.635612	-1.679007
H	3.685414	-2.274671	-1.095194
C	4.433280	-0.807492	0.241620
H	4.296803	-1.348403	1.178792
N	4.318527	0.655232	0.506742
H	3.291777	0.960848	0.280986
H	4.553439	0.888122	1.468030
C	5.847980	-1.045202	-0.278583
O	6.563182	-0.144877	-0.630876
O	6.152638	-2.335965	-0.309643
H	7.045217	-2.443378	-0.669505
H	4.993850	1.134934	-0.096979

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	1.439814
N1	C7	1.359103
N1	H2	1.005225
C3	C5	1.530881
C3	H18	1.091869
C3	H4	1.091247
C5	O16	1.339830
C5	O6	1.197268
C7	C8	1.541559
C7	O9	1.214621
C8	C12	1.534891
C8	N10	1.446239
C8	H11	1.092141
N10	C21	1.330243
N10	H13	1.012870
C12	S19	1.808162
C12	H15	1.090263
C12	H14	1.088478
O16	H17	0.962708
S19	H20	1.341064
C21	C23	1.515237
C21	O22	1.243797
C23	C26	1.531006
C23	H24	1.095179
C23	H25	1.091549
C26	C29	1.534626
C26	H27	1.093756
C26	H28	1.090391
C29	C34	1.525940
C29	N31	1.490979
C29	H30	1.090643
N31	H32	1.094798
N31	H38	1.025014
N31	H33	1.016610
C34	O36	1.326594
C34	O35	1.202584
O36	H37	0.968367

Total SCF energy

	Value	Units
Total Energy	-1406.25134955	Eh
Nuclear Repulsion	1773.36124810	Eh
Electronic Energy	-3179.61259765	Eh
One Electron Energy	-5431.94705720	Eh
Two Electron Energy	2252.33445955	Eh
Potential Energy	-2806.90838441	Eh
Kinetic Energy	1400.65703487	Eh
Virial Ratio	2.00399406
Dispersion correction	-0.078182490	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.90011	-2.20685	3.69326
y	1.79622	-1.00363	0.79259
z	-3.93806	3.28962	-0.64844
μ [Debye]			9.74170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25134955	Eh
Final Single Point Energy	-1406.3345662
Nuclear Repulsion	1773.3612481	Eh
Zero point vibrational energy	0.30947955	Eh
Dispersion correction	-0.078182490	Eh


Total enthalpy	-1406.00133842	Eh
Final Gibbs free energy	-1406.06743761	Eh

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