/GSH GSH-H_cc_368_OptFreq

Title:	/GSH GSH-H_cc_368_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303145
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_368_OptFreq
N	-1.275602	-3.505769	0.492936
H	-1.307802	-4.036596	1.351381
C	-1.264465	-4.326145	-0.695442
H	-1.992774	-5.130346	-0.571589
C	0.091633	-4.965818	-0.943356
O	1.061537	-4.841565	-0.223656
C	-0.804925	-2.248633	0.748286
C	-0.953388	-1.084351	-0.251947
O	-0.408026	-1.998264	1.880604
N	-0.003230	-0.027591	0.004665
H	-1.922400	-0.685703	0.073501
C	-1.132597	-1.350667	-1.752265
H	-0.370488	0.911326	-0.013147
H	-2.005123	-1.978893	-1.929329
H	-1.332895	-0.383131	-2.210531
O	0.079301	-5.713133	-2.031485
H	0.951904	-6.110200	-2.162818
H	-1.546999	-3.789355	-1.592250
S	0.357457	-2.045397	-2.515261
H	-0.062181	-1.956642	-3.781595
C	1.369584	-0.039355	0.032177
O	1.990292	1.000174	0.042072
C	2.103095	-1.359129	0.185173
H	2.896502	-1.378983	-0.562071
H	1.468898	-2.222656	-0.005071
C	2.701612	-1.387720	1.598591
H	1.993994	-0.965309	2.317250
H	3.595093	-0.767517	1.633665
C	3.072673	-2.791510	2.057992
H	3.713804	-3.286597	1.324875
N	1.832197	-3.632177	2.198747
H	1.012042	-3.036588	2.415742
H	1.596012	-4.113931	1.314019
C	3.858463	-2.750067	3.365828
O	4.810223	-2.051739	3.525627
O	3.366799	-3.604251	4.287978
H	3.916751	-3.548059	5.082280
H	1.954460	-4.320862	2.940176

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	1.444086
N1	C7	1.366430
N1	H2	1.009823
C3	C5	1.519752
C3	H4	1.092022
C3	H18	1.082697
C5	O16	1.320097
C5	O6	1.214134
C7	C8	1.542096
C7	O9	1.225707
C8	C12	1.534273
C8	N10	1.444089
C8	H11	1.097188
N10	C21	1.373140
N10	H13	1.008346
C12	S19	1.812477
C12	H14	1.089643
C12	H15	1.089152
O16	H17	0.967650
S19	H20	1.337002
C21	C23	1.517646
C21	O22	1.210784
C23	C26	1.535184
C23	H24	1.090075
C23	H25	1.088153
C26	C29	1.522945
C26	H27	1.093446
C26	H28	1.088205
C29	C34	1.526309
C29	N31	1.505096
C29	H30	1.092529
N31	H32	1.036565
N31	H33	1.034705
N31	H38	1.019290
C34	O36	1.349713
C34	O35	1.191237
O36	H37	0.967740

Total SCF energy

	Value	Units
Total Energy	-1406.21780184	Eh
Nuclear Repulsion	1925.69805751	Eh
Electronic Energy	-3331.91585935	Eh
One Electron Energy	-5734.39180469	Eh
Two Electron Energy	2402.47594534	Eh
Potential Energy	-2806.87188537	Eh
Kinetic Energy	1400.65408352	Eh
Virial Ratio	2.00397223
Dispersion correction	-0.085374060	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.38659	3.70195	-1.68464
y	-2.53025	-0.81884	-3.34910
z	-1.93452	2.08994	0.15541
μ [Debye]			9.53721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21780184	Eh
Final Single Point Energy	-1406.30818396
Nuclear Repulsion	1925.69805751	Eh
Zero point vibrational energy	0.31143995	Eh
Dispersion correction	-0.085374060	Eh


Total enthalpy	-1405.9732758	Eh
Final Gibbs free energy	-1406.03818791	Eh

Report data

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