/GSH GSH-H_tt_095_OptFreq

Title:	/GSH GSH-H_tt_095_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302384
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_tt_095_OptFreq
N	-3.233973	1.589544	-0.277403
H	-2.995610	2.538888	-0.046219
C	-4.624474	1.291142	-0.613963
H	-4.907571	0.343562	-0.152458
C	-4.809679	1.228298	-2.134797
O	-5.458244	2.019747	-2.748047
C	-2.268594	0.666288	-0.365698
C	-0.831419	1.153087	-0.163253
O	-2.492345	-0.505702	-0.663506
N	-0.012353	-0.033244	-0.101506
H	-0.756897	1.718694	0.771384
C	-0.437265	2.108136	-1.304979
H	-0.522621	-0.899465	-0.189762
H	-1.115388	2.959437	-1.338820
H	0.564633	2.486574	-1.115882
O	-4.137889	0.228775	-2.743250
H	-3.713584	-0.339290	-2.078259
H	-5.257340	2.084358	-0.226787
S	-0.364874	1.368724	-2.952396
H	-1.638672	0.965747	-3.071766
C	1.335991	-0.017489	-0.036036
O	1.994783	1.007816	0.023890
C	2.003807	-1.382823	-0.114951
H	2.337173	-1.656693	0.887788
H	1.285279	-2.150671	-0.416620
C	3.222750	-1.347921	-1.043897
H	3.578457	-2.366040	-1.223751
H	4.033449	-0.800159	-0.566540
C	2.953144	-0.640626	-2.372254
H	2.799829	0.423938	-2.186689
N	1.720702	-1.147843	-3.066555
H	1.440127	-2.064134	-2.722708
H	0.926287	-0.481624	-2.961038
C	4.078795	-0.791536	-3.389308
O	3.871534	-1.172367	-4.514086
O	5.251380	-0.445991	-2.889260
H	5.931612	-0.532831	-3.573523
H	1.968381	-1.245859	-4.063887

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	1.461441
N1	C7	1.338714
N1	H2	1.005742
C3	C5	1.533358
C3	H4	1.091347
C3	H18	1.086101
C5	O16	1.349282
C5	O6	1.192939
C7	C8	1.530826
C7	O9	1.229762
C8	C12	1.539810
C8	N10	1.442936
C8	H11	1.094994
N10	C21	1.350024
N10	H13	1.009208
C12	S19	1.807195
C12	H14	1.088903
C12	H15	1.087553
O16	H17	0.972083
S19	H20	1.341343
C21	C23	1.521954
C21	O22	1.220184
C23	C26	1.532965
C23	H25	1.094019
C23	H24	1.091615
C26	C29	1.528884
C26	H27	1.093362
C26	H28	1.088644
C29	C34	1.524553
C29	N31	1.502743
C29	H30	1.091438
N31	H33	1.042150
N31	H38	1.032290
N31	H32	1.018107
C34	O36	1.320759
C34	O35	1.205452
O36	H37	0.968748

Total SCF energy

	Value	Units
Total Energy	-1406.23241309	Eh
Nuclear Repulsion	1852.46174568	Eh
Electronic Energy	-3258.69415877	Eh
One Electron Energy	-5587.58129780	Eh
Two Electron Energy	2328.88713903	Eh
Potential Energy	-2806.87791273	Eh
Kinetic Energy	1400.64549964	Eh
Virial Ratio	2.00398881
Dispersion correction	-0.081775490	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.74326	-2.86621	2.87705
y	-4.37509	2.69543	-1.67966
z	5.83907	-4.98363	0.85544
μ [Debye]			8.74263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23241309	Eh
Final Single Point Energy	-1406.32047851
Nuclear Repulsion	1852.46174568	Eh
Zero point vibrational energy	0.31119438	Eh
Dispersion correction	-0.081775490	Eh


Total enthalpy	-1405.98491036	Eh
Final Gibbs free energy	-1406.05016491	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License