/GSH GSH-H_cc_211_OptFreq

Title:	/GSH GSH-H_cc_211_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303296
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_211_OptFreq
N	-1.008711	-2.682408	1.122353
H	-1.056777	-3.674735	1.297156
C	-1.556530	-1.816449	2.139511
H	-1.365333	-2.250841	3.120100
C	-3.053522	-1.585101	1.981720
O	-3.675564	-1.807609	0.978801
C	-0.873755	-2.391895	-0.197331
C	-0.957824	-0.918369	-0.617648
O	-0.668773	-3.266908	-1.022449
N	0.027758	-0.053770	0.023876
H	-1.932311	-0.574648	-0.262076
C	-0.998092	-0.794393	-2.142117
H	-0.245837	0.917759	0.073513
H	-1.780506	-1.445584	-2.526760
H	-1.251652	0.229422	-2.410796
O	-3.575531	-1.065823	3.098817
H	-4.517290	-0.906232	2.947654
H	-1.062508	-0.843692	2.127153
S	0.540915	-1.234216	-2.991476
H	0.901867	0.004354	-3.343546
C	1.396983	-0.164685	0.053584
O	2.095442	0.820126	0.192369
C	2.024751	-1.545997	0.023780
H	2.194800	-1.845150	1.062227
H	1.369221	-2.276536	-0.425336
C	3.344283	-1.477620	-0.739636
H	4.073121	-0.902461	-0.163859
H	3.177219	-0.952747	-1.684062
C	3.925318	-2.858785	-1.055600
H	4.154984	-3.427757	-0.155458
N	5.190895	-2.668319	-1.854885
H	4.892890	-2.731389	-2.845656
H	5.622865	-1.763743	-1.669292
C	3.015412	-3.651862	-1.998443
O	3.218923	-3.652857	-3.187165
O	2.045864	-4.257382	-1.352118
H	1.347931	-4.561656	-1.953998
H	5.877670	-3.402901	-1.687900

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	1.443815
N1	C7	1.358005
N1	H2	1.008751
C3	C5	1.522959
C3	H18	1.091085
C3	H4	1.089407
C5	O16	1.337927
C5	O6	1.200955
C7	C8	1.534605
C7	O9	1.220035
C8	C12	1.530032
C8	N10	1.459608
C8	H11	1.092795
N10	C21	1.374031
N10	H13	1.010538
C12	S19	1.812015
C12	H15	1.088429
C12	H14	1.088197
O16	H17	0.967073
S19	H20	1.337272
C21	C23	1.517565
C21	O22	1.215302
C23	C26	1.525990
C23	H24	1.093975
C23	H25	1.079404
C26	C29	1.531356
C26	H28	1.093317
C26	H27	1.092489
C29	C34	1.531618
C29	N31	1.508913
C29	H30	1.089372
N31	H32	1.036538
N31	H33	1.019461
N31	H38	1.019389
C34	O36	1.313169
C34	O35	1.206017
O36	H37	0.970542

Total SCF energy

	Value	Units
Total Energy	-1406.20831710	Eh
Nuclear Repulsion	1924.39101032	Eh
Electronic Energy	-3330.59932741	Eh
One Electron Energy	-5733.36096544	Eh
Two Electron Energy	2402.76163802	Eh
Potential Energy	-2806.85230557	Eh
Kinetic Energy	1400.64398847	Eh
Virial Ratio	2.00397269
Dispersion correction	-0.083329477	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.15988	-5.64032	4.51956
y	2.32516	-3.32469	-0.99953
z	1.20586	-0.95839	0.24747
μ [Debye]			11.78220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2083171	Eh
Final Single Point Energy	-1406.30047367
Nuclear Repulsion	1924.39101032	Eh
Zero point vibrational energy	0.31065011	Eh
Dispersion correction	-0.083329477	Eh


Total enthalpy	-1405.96413041	Eh
Final Gibbs free energy	-1406.02946102	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License