/GSH GSH-H_cc_343_OptFreq

Title:	/GSH GSH-H_cc_343_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303168
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_343_OptFreq
N	-2.022571	-1.437340	-1.864056
H	-2.900249	-1.330936	-2.353592
C	-1.247112	-2.603698	-2.234771
H	-1.198480	-3.364012	-1.453392
C	0.178337	-2.285885	-2.652378
O	1.029241	-3.153771	-2.699613
C	-2.151025	-0.992352	-0.545194
C	-0.907230	-1.075055	0.358277
O	-3.172984	-0.479047	-0.172487
N	-0.014511	-0.006346	-0.056236
H	-0.410527	-2.034926	0.209822
C	-1.317301	-0.966183	1.833062
H	-0.395810	0.918227	0.112965
H	-2.130044	-1.663082	2.034669
H	-0.472800	-1.245350	2.460811
O	0.455660	-1.037614	-2.958801
H	-0.321249	-0.485128	-2.759071
H	-1.715768	-3.082856	-3.097155
S	-1.870668	0.695775	2.306119
H	-0.788182	1.016842	3.023153
C	1.354715	0.008453	-0.098752
O	1.958000	1.057603	-0.168171
C	2.128701	-1.307769	-0.102010
H	2.430193	-1.502047	0.932242
H	1.518653	-2.152764	-0.416804
C	3.359968	-1.129715	-0.993891
H	3.966614	-0.318306	-0.595643
H	3.053286	-0.819919	-1.995320
C	4.250848	-2.364591	-1.120203
H	5.174785	-2.090022	-1.629078
N	3.595997	-3.468607	-1.903582
H	2.662636	-3.205679	-2.295945
H	4.183434	-3.788105	-2.670357
C	4.598195	-2.976169	0.233059
O	4.229687	-4.078231	0.553349
O	5.312339	-2.149610	0.977543
H	5.513194	-2.570153	1.826637
H	3.464987	-4.257273	-1.252911

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	1.448847
N1	C7	1.397824
N1	H2	1.010587
C3	C5	1.518982
C3	H18	1.092217
C3	H4	1.091327
C5	O16	1.314908
C5	O6	1.216345
C7	C8	1.539521
C7	O9	1.202827
C8	C12	1.534602
C8	N10	1.452896
C8	H11	1.090919
N10	C21	1.369966
N10	H13	1.014324
C12	S19	1.814415
C12	H14	1.089433
C12	H15	1.088662
O16	H17	0.974023
S19	H20	1.337534
C21	C23	1.526927
C21	O22	1.212224
C23	C26	1.530743
C23	H24	1.094677
C23	H25	1.088701
C26	C29	1.527920
C26	H28	1.092194
C26	H27	1.088580
C29	C34	1.525122
C29	N31	1.503783
C29	H30	1.089955
N31	H32	1.046061
N31	H38	1.030791
N31	H33	1.017401
C34	O36	1.321914
C34	O35	1.205373
O36	H37	0.968586

Total SCF energy

	Value	Units
Total Energy	-1406.22001308	Eh
Nuclear Repulsion	1872.14801732	Eh
Electronic Energy	-3278.36803040	Eh
One Electron Energy	-5627.45467026	Eh
Two Electron Energy	2349.08663986	Eh
Potential Energy	-2806.85743382	Eh
Kinetic Energy	1400.63742073	Eh
Virial Ratio	2.00398575
Dispersion correction	-0.082091313	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.99463	-3.14183	2.85279
y	-6.82764	3.58101	-3.24663
z	-2.58005	0.80698	-1.77307
μ [Debye]			11.87398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22001308	Eh
Final Single Point Energy	-1406.30743146
Nuclear Repulsion	1872.14801732	Eh
Zero point vibrational energy	0.31065277	Eh
Dispersion correction	-0.082091313	Eh


Total enthalpy	-1405.97268595	Eh
Final Gibbs free energy	-1406.03821889	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License