/GSH GSH-H_ct_173_OptFreq

Title:	/GSH GSH-H_ct_173_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302961
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_ct_173_OptFreq
N	-1.174368	-0.715293	-2.728465
H	-1.506769	0.195645	-2.467060
C	-0.635511	-0.889951	-4.055468
H	-0.877662	-1.876258	-4.446757
C	0.876799	-0.727249	-4.030517
O	1.449868	-0.066248	-3.183698
C	-0.726900	-1.564387	-1.765981
C	-0.908930	-1.133748	-0.304006
O	-0.113575	-2.577251	-2.046674
N	-0.021911	-0.005541	-0.018676
H	-0.606344	-1.996216	0.290064
C	-2.341619	-0.756562	0.059184
H	-0.426288	0.919647	-0.001720
H	-2.401038	-0.511970	1.119513
H	-2.662722	0.131312	-0.492096
O	1.487130	-1.358225	-5.012984
H	2.447351	-1.281966	-4.894211
H	-1.055300	-0.141198	-4.728730
S	-3.529057	-2.045001	-0.372074
H	-3.148751	-2.924870	0.561719
C	1.326637	-0.004471	-0.049444
O	1.945384	1.062633	-0.011848
C	2.043989	-1.342687	-0.091650
H	1.671170	-1.942138	0.742557
H	1.748478	-1.888799	-0.989247
C	3.562264	-1.215127	0.034126
H	3.976130	-2.172493	0.348280
H	3.810109	-0.487817	0.808328
C	4.305949	-0.819012	-1.247134
H	5.356941	-0.663926	-0.994149
N	3.775362	0.453535	-1.822269
H	3.063216	0.246366	-2.553247
H	3.252556	0.963959	-1.068838
C	4.278082	-1.874041	-2.349367
O	4.003109	-1.629439	-3.497106
O	4.627487	-3.067104	-1.891226
H	4.628473	-3.701435	-2.622736
H	4.504852	1.028678	-2.232799

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	1.442848
N1	C7	1.359251
N1	H2	1.004306
C3	C5	1.521242
C3	H18	1.090933
C3	H4	1.088368
C5	O16	1.317526
C5	O6	1.217552
C7	C8	1.534912
C7	O9	1.216902
C8	C12	1.525377
C8	N10	1.463239
C8	H11	1.090105
N10	C21	1.348899
N10	H13	1.009842
C12	S19	1.804458
C12	H15	1.093315
C12	H14	1.089795
O16	H17	0.970539
S19	H20	1.338197
C21	C23	1.518946
C21	O22	1.234088
C23	C26	1.528807
C23	H24	1.092811
C23	H25	1.091442
C26	C29	1.533493
C26	H28	1.090778
C26	H27	1.089278
C29	C34	1.526034
C29	N31	1.493880
C29	H30	1.092079
N31	H33	1.049532
N31	H32	1.041345
N31	H38	1.015618
C34	O36	1.324906
C34	O35	1.205299
O36	H37	0.968237

Total SCF energy

	Value	Units
Total Energy	-1406.25197846	Eh
Nuclear Repulsion	1937.76262952	Eh
Electronic Energy	-3344.01460798	Eh
One Electron Energy	-5759.46985083	Eh
Two Electron Energy	2415.45524285	Eh
Potential Energy	-2806.91760520	Eh
Kinetic Energy	1400.66562674	Eh
Virial Ratio	2.00398835
Dispersion correction	-0.083526736	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.19307	-1.77846	2.41461
y	3.08851	-1.98461	1.10390
z	5.97029	-5.73647	0.23382
μ [Debye]			6.77455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25197846	Eh
Final Single Point Energy	-1406.34168812
Nuclear Repulsion	1937.76262952	Eh
Zero point vibrational energy	0.31093539	Eh
Dispersion correction	-0.083526736	Eh


Total enthalpy	-1406.00645406	Eh
Final Gibbs free energy	-1406.07084567	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License