/GSH GSH-H_ct_287_OptFreq

Title:	/GSH GSH-H_ct_287_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302854
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_287_OptFreq
N	-0.756101	-2.207945	-1.918785
H	-0.859396	-1.281684	-2.301614
C	-0.834124	-3.345215	-2.797569
H	-1.659735	-4.000488	-2.501371
C	0.432126	-4.193067	-2.813512
O	1.420589	-3.951091	-2.166811
C	-0.776681	-2.346726	-0.585559
C	-0.873495	-1.072127	0.258724
O	-0.744156	-3.450962	-0.039988
N	0.035513	-0.018436	-0.149020
H	-0.681159	-1.409081	1.280130
C	-2.314006	-0.540421	0.259750
H	-0.322622	0.924967	-0.088705
H	-2.999746	-1.373367	0.406660
H	-2.425024	0.147026	1.098222
O	0.393994	-5.269930	-3.592286
H	-0.439866	-5.354681	-4.068724
H	-1.032580	-2.992206	-3.811130
S	-2.707393	0.328046	-1.291525
H	-4.034465	0.201388	-1.199925
C	1.418440	-0.043063	-0.064274
O	2.049320	0.986371	-0.059778
C	2.106611	-1.399024	-0.040853
H	1.630248	-2.061217	-0.762883
H	3.122821	-1.216114	-0.391016
C	2.155980	-2.019620	1.358811
H	1.173039	-2.041688	1.834542
H	2.799369	-1.428091	2.009316
C	2.703930	-3.441485	1.344150
H	3.687553	-3.468653	0.867364
N	1.814607	-4.354625	0.550763
H	0.812999	-4.119009	0.671593
H	1.963612	-4.260791	-0.464903
C	2.894113	-3.979440	2.762061
O	3.253078	-3.304268	3.676182
O	2.645595	-5.302226	2.831567
H	2.821927	-5.604315	3.733935
H	1.965244	-5.324902	0.825060

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	1.439351
N1	C7	1.340588
N1	H2	1.007565
C3	C5	1.523974
C3	H4	1.094874
C3	H18	1.091470
C5	O16	1.329503
C5	O6	1.205750
C7	C8	1.531923
C7	O9	1.232089
C8	C12	1.535508
C8	N10	1.450109
C8	H11	1.092612
N10	C21	1.385740
N10	H13	1.010895
C12	S19	1.820836
C12	H15	1.089928
C12	H14	1.088862
O16	H17	0.964105
S19	H20	1.336246
C21	C23	1.520775
C21	O22	1.207379
C23	C26	1.531873
C23	H25	1.090299
C23	H24	1.089380
C26	C29	1.523865
C26	H27	1.092236
C26	H28	1.089501
C29	C34	1.528410
C29	N31	1.501394
C29	H30	1.093425
N31	H32	1.036018
N31	H33	1.030818
N31	H38	1.019494
C34	O36	1.347722
C34	O35	1.191776
O36	H37	0.967791

Total SCF energy

	Value	Units
Total Energy	-1406.22806298	Eh
Nuclear Repulsion	1890.15673271	Eh
Electronic Energy	-3296.38479569	Eh
One Electron Energy	-5663.23805652	Eh
Two Electron Energy	2366.85326083	Eh
Potential Energy	-2806.88482994	Eh
Kinetic Energy	1400.65676696	Eh
Virial Ratio	2.00397763
Dispersion correction	-0.082551387	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48166	2.13301	-1.34865
y	-2.62697	-0.41706	-3.04403
z	0.59732	-1.16021	-0.56290
μ [Debye]			8.58279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22806298	Eh
Final Single Point Energy	-1406.31775165
Nuclear Repulsion	1890.15673271	Eh
Zero point vibrational energy	0.31049045	Eh
Dispersion correction	-0.082551387	Eh


Total enthalpy	-1405.98158063	Eh
Final Gibbs free energy	-1406.04728322	Eh

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