/GSH GSH-H_cc_261_OptFreq

Title:	/GSH GSH-H_cc_261_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303246
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_261_OptFreq
N	-2.126213	-1.223027	-2.314732
H	-2.847380	-0.814121	-2.887783
C	-1.136298	-2.061414	-2.948422
H	-0.972020	-2.988069	-2.398833
C	0.213914	-1.384234	-3.143428
O	1.270435	-1.964073	-3.000203
C	-2.038281	-0.682317	-1.072039
C	-0.882462	-1.121065	-0.157774
O	-2.827108	0.146069	-0.664882
N	0.008419	0.028417	-0.056761
H	-0.338901	-1.959916	-0.583112
C	-1.444525	-1.543683	1.198022
H	-0.433461	0.936224	-0.000566
H	-0.624907	-1.799395	1.870823
H	-2.008712	-0.725030	1.640520
O	0.110343	-0.105992	-3.468667
H	0.998269	0.294636	-3.465630
H	-1.507627	-2.339462	-3.936410
S	-2.478903	-3.019237	1.059610
H	-3.572577	-2.396536	0.605112
C	1.354039	0.036330	0.011909
O	1.995779	1.077555	0.073707
C	2.085892	-1.298781	0.019116
H	1.973918	-1.735844	1.014593
H	1.658768	-2.002669	-0.691999
C	3.571962	-1.105781	-0.265055
H	4.075891	-2.061158	-0.084236
H	3.986310	-0.357511	0.413314
C	3.864140	-0.698769	-1.712586
H	3.365992	-1.357820	-2.423900
N	5.362541	-0.828844	-1.927699
H	5.848610	-0.129514	-1.359851
H	5.682619	-1.758166	-1.652941
C	3.505603	0.745764	-2.069988
O	2.598381	1.057737	-2.786026
O	4.407375	1.591178	-1.561385
H	4.111475	2.502204	-1.702558
H	5.623612	-0.674926	-2.902850

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	1.443741
N1	C7	1.358081
N1	H2	1.007806
C3	C5	1.523047
C3	H18	1.091474
C3	H4	1.089828
C5	O16	1.323031
C5	O6	1.213657
C7	C8	1.537627
C7	O9	1.214186
C8	C12	1.527319
C8	N10	1.457800
C8	H11	1.086297
N10	C21	1.347394
N10	H13	1.011202
C12	S19	1.807306
C12	H14	1.090790
C12	H15	1.088257
O16	H17	0.974128
S19	H20	1.338076
C21	C23	1.522558
C21	O22	1.224663
C23	C26	1.525256
C23	H24	1.092949
C23	H25	1.087924
C26	C29	1.531787
C26	H27	1.095164
C26	H28	1.091685
C29	C34	1.530673
C29	N31	1.519342
C29	H30	1.090168
N31	H32	1.023610
N31	H38	1.021160
N31	H33	1.020579
C34	O36	1.336636
C34	O35	1.197117
O36	H37	0.968223

Total SCF energy

	Value	Units
Total Energy	-1406.21549105	Eh
Nuclear Repulsion	1919.48138238	Eh
Electronic Energy	-3325.69687344	Eh
One Electron Energy	-5723.74760352	Eh
Two Electron Energy	2398.05073008	Eh
Potential Energy	-2806.84086121	Eh
Kinetic Energy	1400.62537016	Eh
Virial Ratio	2.00399116
Dispersion correction	-0.082964637	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.49911	-4.95938	6.53973
y	-5.67186	4.86364	-0.80822
z	1.59180	-3.13893	-1.54713
μ [Debye]			17.20460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21549105	Eh
Final Single Point Energy	-1406.30417352
Nuclear Repulsion	1919.48138238	Eh
Zero point vibrational energy	0.31130523	Eh
Dispersion correction	-0.082964637	Eh


Total enthalpy	-1405.96816137	Eh
Final Gibbs free energy	-1406.03364106	Eh

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