/GSH GSH-H_cc_372_OptFreq

Title:	/GSH GSH-H_cc_372_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303141
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_372_OptFreq
N	-0.958655	-3.510227	-0.437057
H	-0.828441	-4.200953	-1.159088
C	-1.549800	-3.939563	0.799157
H	-2.346561	-3.273133	1.138076
C	-0.591420	-4.090211	1.970046
O	0.567780	-3.735539	1.998771
C	-0.659029	-2.235667	-0.841174
C	-0.883461	-1.117565	0.182895
O	-0.240509	-2.016219	-1.956102
N	0.009736	-0.003720	-0.006683
H	-0.741920	-1.521494	1.189773
C	-2.342063	-0.631641	0.084849
H	-0.412890	0.888142	-0.220758
H	-3.017823	-1.486265	0.107831
H	-2.568673	-0.010789	0.952836
O	-1.209649	-4.655042	2.999156
H	-0.604771	-4.723783	3.749598
H	-2.029974	-4.907717	0.650445
S	-2.706387	0.405258	-1.349928
H	-2.177814	-0.405376	-2.275995
C	1.364276	-0.000928	0.009658
O	1.999817	1.038917	0.011773
C	2.091038	-1.341739	-0.031941
H	1.511358	-2.135756	0.439226
H	2.149208	-1.608928	-1.089104
C	3.504522	-1.234790	0.534784
H	3.946850	-0.295058	0.202991
H	4.133118	-2.045335	0.155620
C	3.571530	-1.254186	2.063193
H	4.598359	-1.129152	2.405797
N	3.078758	-2.579892	2.579677
H	2.075212	-2.722939	2.377056
H	3.593218	-3.346306	2.147341
C	2.671239	-0.198856	2.690032
O	1.551954	-0.460884	3.053440
O	3.274395	0.970920	2.756812
H	2.636505	1.656846	3.001865
H	3.186430	-2.646640	3.591067

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	1.435969
N1	C7	1.370252
N1	H2	1.007664
C3	C5	1.520581
C3	H4	1.092622
C3	H18	1.090873
C5	O16	1.326766
C5	O6	1.212585
C7	C8	1.532723
C7	O9	1.210942
C8	C12	1.540537
C8	N10	1.440275
C8	H11	1.094073
N10	C21	1.354641
N10	H13	1.009881
C12	S19	1.807340
C12	H15	1.090968
C12	H14	1.089753
O16	H17	0.966316
S19	H20	1.339447
C21	C23	1.525676
C21	O22	1.218686
C23	C26	1.526615
C23	H25	1.091956
C23	H24	1.090179
C26	C29	1.530000
C26	H28	1.093564
C26	H27	1.090338
C29	C34	1.522226
C29	N31	1.505681
C29	H30	1.089674
N31	H32	1.033742
N31	H33	1.019301
N31	H38	1.019293
C34	O36	1.317814
C34	O35	1.205621
O36	H37	0.968220

Total SCF energy

	Value	Units
Total Energy	-1406.22373717	Eh
Nuclear Repulsion	1919.26209048	Eh
Electronic Energy	-3325.48582765	Eh
One Electron Energy	-5722.75988376	Eh
Two Electron Energy	2397.27405611	Eh
Potential Energy	-2806.86714389	Eh
Kinetic Energy	1400.64340672	Eh
Virial Ratio	2.00398412
Dispersion correction	-0.083252396	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.90077	-2.72383	2.17693
y	-7.73234	4.29710	-3.43524
z	3.51219	0.02017	3.53237
μ [Debye]			13.69213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22373717	Eh
Final Single Point Energy	-1406.31177155
Nuclear Repulsion	1919.26209048	Eh
Zero point vibrational energy	0.31042023	Eh
Dispersion correction	-0.083252396	Eh


Total enthalpy	-1405.9771264	Eh
Final Gibbs free energy	-1406.04317713	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License