/GSH GSH-H_cc_083_OptFreq

Title:	/GSH GSH-H_cc_083_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303422
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_083_OptFreq
N	-1.998932	-1.368371	2.368024
H	-1.880414	-1.660066	3.326169
C	-3.190299	-0.622224	2.049131
H	-3.651929	-0.973644	1.120516
C	-2.951098	0.884097	1.900954
O	-1.867624	1.357750	1.705113
C	-0.855137	-1.468503	1.640065
C	-0.865232	-0.990067	0.180569
O	0.153835	-1.961340	2.106294
N	0.144227	0.049368	0.000028
H	-1.799088	-0.491069	-0.063900
C	-0.755150	-2.197615	-0.750777
H	-0.204647	0.984830	0.162740
H	0.059639	-2.853566	-0.457834
H	-1.684363	-2.761076	-0.665398
O	-4.043183	1.655157	1.940723
H	-4.840147	1.151881	2.137610
H	-3.919601	-0.807033	2.839429
S	-0.554324	-1.617932	-2.458296
H	-0.859110	-2.781867	-3.042153
C	1.476782	-0.000984	-0.088635
O	2.099330	1.079845	-0.095346
C	2.195235	-1.325102	-0.210672
H	1.747262	-2.007198	0.509484
H	1.987933	-1.722160	-1.208854
C	3.700333	-1.276917	0.069476
H	4.046145	-2.305515	0.172074
H	3.888682	-0.789820	1.029141
C	4.594704	-0.622333	-0.990720
H	5.635911	-0.873093	-0.778034
N	4.454653	0.862145	-1.000099
H	3.451985	1.079799	-0.596953
H	5.163413	1.319171	-0.434838
C	4.306298	-1.088876	-2.412874
O	4.117893	-0.326148	-3.322913
O	4.311636	-2.414444	-2.508265
H	4.156285	-2.659919	-3.431707
H	4.511433	1.193799	-1.967084

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	1.441452
N1	C7	1.359492
N1	H2	1.008551
C3	C5	1.532376
C3	H4	1.094954
C3	H18	1.091149
C5	O16	1.337447
C5	O6	1.198589
C7	C8	1.535946
C7	O9	1.215846
C8	C12	1.528952
C8	N10	1.460146
C8	H11	1.086670
N10	C21	1.336450
N10	H13	1.011572
C12	S19	1.814383
C12	H15	1.090053
C12	H14	1.086264
O16	H17	0.962914
S19	H20	1.337359
C21	C23	1.511409
C21	O22	1.247318
C23	C26	1.531706
C23	H25	1.094073
C23	H24	1.088375
C26	C29	1.533752
C26	H28	1.092564
C26	H27	1.090012
C29	C34	1.524258
C29	N31	1.491099
C29	H30	1.091892
N31	H32	1.102381
N31	H38	1.023855
N31	H33	1.015250
C34	O36	1.329007
C34	O35	1.202257
O36	H37	0.968058

Total SCF energy

	Value	Units
Total Energy	-1406.22829360	Eh
Nuclear Repulsion	1861.57261213	Eh
Electronic Energy	-3267.80090573	Eh
One Electron Energy	-5606.74739144	Eh
Two Electron Energy	2338.94648571	Eh
Potential Energy	-2806.85995167	Eh
Kinetic Energy	1400.63165807	Eh
Virial Ratio	2.00399579
Dispersion correction	-0.080665248	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.77052	-2.69647	1.07405
y	-5.43574	4.52798	-0.90776
z	1.40399	-1.39704	0.00695
μ [Debye]			3.57451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2282936	Eh
Final Single Point Energy	-1406.32098136
Nuclear Repulsion	1861.57261213	Eh
Zero point vibrational energy	0.30996523	Eh
Dispersion correction	-0.080665248	Eh


Total enthalpy	-1405.98096725	Eh
Final Gibbs free energy	-1406.04664707	Eh

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