/GSH GSH-H_cc_159_OptFreq

Title:	/GSH GSH-H_cc_159_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303348
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_cc_159_OptFreq
N	-1.070989	-2.765998	-1.154941
H	-1.128785	-3.765598	-1.288666
C	-0.839244	-2.004181	-2.355669
H	-1.710021	-2.044591	-3.016453
C	0.380860	-2.570229	-3.090102
O	1.097703	-3.414909	-2.608227
C	-0.785674	-2.441201	0.127818
C	-0.867420	-0.996481	0.635711
O	-0.553248	-3.334900	0.940934
N	0.004973	-0.026133	-0.024870
H	-0.626024	-1.084158	1.698605
C	-2.311461	-0.497828	0.512996
H	-0.315278	0.925336	0.107177
H	-2.368426	0.498206	0.953626
H	-2.593510	-0.435665	-0.538510
O	0.633937	-2.082749	-4.295947
H	-0.016430	-1.428714	-4.577207
H	-0.644354	-0.959962	-2.108707
S	-3.416187	-1.630050	1.398806
H	-4.547944	-1.005254	1.057673
C	1.399216	-0.046346	0.005644
O	2.024815	0.983694	0.050291
C	2.083443	-1.390351	-0.166989
H	1.471861	-2.004344	-0.822547
H	3.014115	-1.181713	-0.696366
C	2.391865	-2.134251	1.133491
H	1.520719	-2.196159	1.787595
H	3.174573	-1.620733	1.690198
C	2.888514	-3.549060	0.845107
H	3.772469	-3.518942	0.202216
N	1.850855	-4.356591	0.111311
H	0.908267	-4.202301	0.530601
H	1.769408	-4.080132	-0.877017
C	3.306219	-4.263624	2.129418
O	3.860213	-3.712842	3.029113
O	3.007716	-5.576199	2.090410
H	3.320982	-5.991168	2.906849
H	2.076868	-5.349313	0.164121

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	1.440770
N1	C7	1.353650
N1	H2	1.010160
C3	C5	1.532467
C3	H4	1.093856
C3	H18	1.090580
C5	O16	1.325046
C5	O6	1.208119
C7	C8	1.533575
C7	O9	1.230397
C8	C12	1.532634
C8	N10	1.462536
C8	H11	1.093482
N10	C21	1.394723
N10	H13	1.012566
C12	S19	1.813010
C12	H14	1.090634
C12	H15	1.090450
O16	H17	0.964285
S19	H20	1.337017
C21	C23	1.517998
C21	O22	1.205964
C23	C26	1.529627
C23	H25	1.090835
C23	H24	1.086635
C26	C29	1.526928
C26	H27	1.091137
C26	H28	1.089153
C29	C34	1.527918
C29	N31	1.505755
C29	H30	1.093431
N31	H32	1.043112
N31	H33	1.029493
N31	H38	1.019494
C34	O36	1.346655
C34	O35	1.191521
O36	H37	0.967940

Total SCF energy

	Value	Units
Total Energy	-1406.21035420	Eh
Nuclear Repulsion	1891.23678486	Eh
Electronic Energy	-3297.44713906	Eh
One Electron Energy	-5664.67167417	Eh
Two Electron Energy	2367.22453511	Eh
Potential Energy	-2806.84596183	Eh
Kinetic Energy	1400.63560762	Eh
Virial Ratio	2.00398015
Dispersion correction	-0.083633454	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99633	1.30941	-0.68692
y	1.55070	-3.08686	-1.53616
z	-3.35180	1.62396	-1.72784
μ [Debye]			6.13046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2103542	Eh
Final Single Point Energy	-1406.29900142
Nuclear Repulsion	1891.23678486	Eh
Zero point vibrational energy	0.31106374	Eh
Dispersion correction	-0.083633454	Eh


Total enthalpy	-1405.96392748	Eh
Final Gibbs free energy	-1406.02972918	Eh

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