/GSH GSH-H_cc_293_OptFreq

Title:	/GSH GSH-H_cc_293_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303215
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_293_OptFreq
N	-0.861119	-3.250078	1.614196
H	-0.517611	-3.566413	2.511322
C	-1.014499	-4.328321	0.664104
H	-1.539262	-5.144451	1.166587
C	0.334855	-4.840647	0.154977
O	1.376949	-4.319934	0.439961
C	-0.401599	-1.977236	1.406693
C	-0.920062	-1.102244	0.238956
O	0.262168	-1.423358	2.260947
N	0.002700	-0.006518	-0.012807
H	-1.779661	-0.634145	0.732136
C	-1.510469	-1.676831	-1.051917
H	-0.385300	0.923646	0.035318
H	-2.346711	-2.330767	-0.805789
H	-1.916279	-0.830879	-1.605606
O	0.292645	-5.920642	-0.631167
H	-0.609314	-6.218936	-0.788608
H	-1.619296	-4.045350	-0.192991
S	-0.306256	-2.518765	-2.112999
H	-1.062748	-2.522512	-3.215212
C	1.343679	0.001218	-0.020792
O	1.930368	1.096962	-0.028067
C	2.151139	-1.275911	-0.103181
H	2.753637	-1.152657	-1.006823
H	1.535848	-2.151294	-0.274019
C	3.054743	-1.598262	1.105461
H	3.877361	-2.225479	0.751945
H	2.494542	-2.192682	1.822259
C	3.612080	-0.402757	1.873848
H	2.797828	0.121732	2.378546
N	4.251352	0.583368	0.953413
H	4.959047	0.135840	0.373877
H	3.440689	0.966012	0.365799
C	4.657028	-0.801436	2.903458
O	5.773760	-0.354310	2.895912
O	4.180212	-1.675508	3.781877
H	4.878952	-1.890484	4.416305
H	4.724370	1.316630	1.479517

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	1.445271
N1	C7	1.369066
N1	H2	1.011386
C3	C5	1.530505
C3	H4	1.092673
C3	H18	1.086492
C5	O16	1.336485
C5	O6	1.199299
C7	C8	1.548556
C7	O9	1.215367
C8	C12	1.531367
C8	N10	1.454472
C8	H11	1.096017
N10	C21	1.341025
N10	H13	1.008992
C12	S19	1.812423
C12	H14	1.089730
C12	H15	1.089444
O16	H17	0.962963
S19	H20	1.336850
C21	C23	1.513221
C21	O22	1.242945
C23	C26	1.543122
C23	H24	1.093053
C23	H25	1.083542
C26	C29	1.526524
C26	H27	1.093195
C26	H28	1.086720
C29	C34	1.520184
C29	N31	1.492753
C29	H30	1.092161
N31	H33	1.071859
N31	H38	1.018923
N31	H32	1.018320
C34	O36	1.327771
C34	O35	1.202942
O36	H37	0.967962

Total SCF energy

	Value	Units
Total Energy	-1406.21926647	Eh
Nuclear Repulsion	1904.55767518	Eh
Electronic Energy	-3310.77694165	Eh
One Electron Energy	-5693.65399359	Eh
Two Electron Energy	2382.87705194	Eh
Potential Energy	-2806.87524692	Eh
Kinetic Energy	1400.65598045	Eh
Virial Ratio	2.00397191
Dispersion correction	-0.084434546	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09837	3.42542	-0.67295
y	1.60438	-1.11814	0.48624
z	-3.26241	3.05831	-0.20410
μ [Debye]			2.17313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21926647	Eh
Final Single Point Energy	-1406.30809746
Nuclear Repulsion	1904.55767518	Eh
Zero point vibrational energy	0.31081436	Eh
Dispersion correction	-0.084434546	Eh


Total enthalpy	-1405.9741225	Eh
Final Gibbs free energy	-1406.03956768	Eh

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