/GSH GSH-H_ct_025_OptFreq

Title:	/GSH GSH-H_ct_025_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303108
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_ct_025_OptFreq
N	-2.096653	-2.125686	-2.130765
H	-2.936714	-2.039792	-1.587720
C	-2.248557	-2.421526	-3.533599
H	-1.308373	-2.793507	-3.936317
C	-2.667133	-1.187607	-4.317750
O	-2.966071	-0.133268	-3.824398
C	-0.968947	-1.523920	-1.683497
C	-0.957732	-1.079508	-0.202903
O	0.025708	-1.406903	-2.380589
N	-0.042280	0.017165	0.007546
H	-0.616991	-1.952533	0.363333
C	-2.328026	-0.684740	0.356920
H	-0.453609	0.940122	-0.058568
H	-3.033790	-1.512970	0.293621
H	-2.211611	-0.469382	1.419329
O	-2.679785	-1.433825	-5.632011
H	-2.980421	-0.633796	-6.084178
H	-3.003641	-3.196094	-3.674441
S	-3.017242	0.829783	-0.356004
H	-3.036018	0.440708	-1.640691
C	1.306851	0.003960	-0.044215
O	1.959904	1.036560	-0.018996
C	2.036504	-1.328736	-0.109658
H	2.296519	-1.611610	0.913609
H	1.424741	-2.118748	-0.535473
C	3.328425	-1.169679	-0.909724
H	3.833124	-2.141752	-0.936182
H	3.984996	-0.454089	-0.412655
C	3.088751	-0.712759	-2.351934
H	2.282284	-1.265045	-2.831771
N	4.368057	-0.977697	-3.132499
H	5.104642	-0.361759	-2.777282
H	4.665806	-1.947396	-3.026797
C	2.817881	0.786825	-2.537156
O	1.813783	1.242799	-2.981724
O	3.933971	1.482023	-2.233227
H	3.730946	2.427057	-2.264190
H	4.249174	-0.781134	-4.127279

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	1.441714
N1	C7	1.354213
N1	H2	1.003981
C3	C5	1.520742
C3	H18	1.090845
C3	H4	1.088346
C5	O16	1.337186
C5	O6	1.201828
C7	C8	1.545893
C7	O9	1.220233
C8	C12	1.531976
C8	N10	1.443964
C8	H11	1.094943
N10	C21	1.350188
N10	H13	1.012626
C12	S19	1.810265
C12	H15	1.090250
C12	H14	1.089988
O16	H17	0.966894
S19	H20	1.342443
C21	C23	1.520774
C21	O22	1.222038
C23	C26	1.527895
C23	H24	1.093024
C23	H25	1.086136
C26	C29	1.531728
C26	H27	1.095603
C26	H28	1.090978
C29	C34	1.535067
C29	N31	1.521873
C29	H30	1.088877
N31	H32	1.023775
N31	H38	1.020959
N31	H33	1.019874
C34	O36	1.349567
C34	O35	1.189019
O36	H37	0.967092

Total SCF energy

	Value	Units
Total Energy	-1406.21853483	Eh
Nuclear Repulsion	1878.25738086	Eh
Electronic Energy	-3284.47591570	Eh
One Electron Energy	-5642.74173245	Eh
Two Electron Energy	2358.26581676	Eh
Potential Energy	-2806.86133754	Eh
Kinetic Energy	1400.64280270	Eh
Virial Ratio	2.00398084
Dispersion correction	-0.080921519	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.22985	-5.71404	4.51581
y	-10.83852	8.03567	-2.80286
z	2.28669	-3.88259	-1.59590
μ [Debye]			14.10537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21853483	Eh
Final Single Point Energy	-1406.30483296
Nuclear Repulsion	1878.25738086	Eh
Zero point vibrational energy	0.31091316	Eh
Dispersion correction	-0.080921519	Eh


Total enthalpy	-1405.96901094	Eh
Final Gibbs free energy	-1406.03497491	Eh

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