/GSH GSH-H_tc_212_OptFreq

Title:	/GSH GSH-H_tc_212_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302637
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_tc_212_OptFreq
N	-3.101374	1.523653	0.900049
H	-4.036052	1.179204	1.083313
C	-2.777121	2.797787	1.505316
H	-2.033897	2.703040	2.302573
C	-4.041008	3.363190	2.120185
O	-5.106241	2.809033	2.105515
C	-2.287060	0.702341	0.221021
C	-0.879011	1.190447	-0.143220
O	-2.616316	-0.414924	-0.150214
N	-0.037642	0.002667	-0.039955
H	-0.501292	1.955996	0.532310
C	-0.847327	1.700837	-1.592714
H	-0.546628	-0.871352	-0.093976
H	0.178604	1.983889	-1.829718
H	-1.151154	0.892069	-2.257497
O	-3.809040	4.553092	2.682022
H	-4.638728	4.872202	3.062501
H	-2.403354	3.514732	0.772445
S	-1.838186	3.173036	-1.917756
H	-3.032536	2.568934	-1.927992
C	1.282976	0.041240	-0.003315
O	1.914393	1.118337	-0.001749
C	2.041396	-1.267987	0.041352
H	2.702135	-1.205031	0.909792
H	1.370021	-2.107277	0.221163
C	2.858888	-1.569619	-1.231104
H	2.206253	-1.973988	-2.003739
H	3.570192	-2.360442	-0.986315
C	3.626722	-0.409259	-1.876146
H	4.426472	-0.823569	-2.495627
N	4.241607	0.511068	-0.872978
H	3.397347	0.882308	-0.298848
H	4.936960	0.051942	-0.291339
C	2.835660	0.512718	-2.808850
O	3.127015	1.668697	-2.949551
O	1.867602	-0.123783	-3.460793
H	1.466485	0.489145	-4.094413
H	4.657803	1.308137	-1.357898

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	1.447379
N1	C7	1.341171
N1	H2	1.012844
C3	C5	1.514977
C3	H4	1.094065
C3	H18	1.091243
C5	O16	1.336165
C5	O6	1.200844
C7	C8	1.534119
C7	O9	1.222500
C8	C12	1.537054
C8	N10	1.459242
C8	H11	1.088613
N10	C21	1.321689
N10	H13	1.012864
C12	S19	1.804113
C12	H14	1.090332
C12	H15	1.090116
O16	H17	0.966942
S19	H20	1.338475
C21	C23	1.513695
C21	O22	1.248530
C23	C26	1.542212
C23	H24	1.093036
C23	H25	1.089717
C26	C29	1.533650
C26	H28	1.091456
C26	H27	1.089225
C29	C34	1.531587
C29	N31	1.493798
C29	H30	1.093165
N31	H32	1.086379
N31	H38	1.021609
N31	H33	1.016177
C34	O36	1.329398
C34	O35	1.200405
O36	H37	0.968530

Total SCF energy

	Value	Units
Total Energy	-1406.24145200	Eh
Nuclear Repulsion	1815.74753424	Eh
Electronic Energy	-3221.98898624	Eh
One Electron Energy	-5515.80655043	Eh
Two Electron Energy	2293.81756419	Eh
Potential Energy	-2806.87995072	Eh
Kinetic Energy	1400.63849872	Eh
Virial Ratio	2.00400029
Dispersion correction	-0.079151038	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.58278	-9.39717	5.18561
y	-8.70295	6.94357	-1.75938
z	-0.25309	0.12039	-0.13270
μ [Debye]			13.92284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.241452	Eh
Final Single Point Energy	-1406.32550387
Nuclear Repulsion	1815.74753424	Eh
Zero point vibrational energy	0.31013713	Eh
Dispersion correction	-0.079151038	Eh


Total enthalpy	-1405.99208325	Eh
Final Gibbs free energy	-1406.05836323	Eh

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