/GSH GSH-H_ct_174_OptFreq

Title:	/GSH GSH-H_ct_174_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302960
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_174_OptFreq
N	-3.106588	-0.130864	-1.003926
H	-3.371834	-0.285896	-0.047109
C	-3.818083	0.898406	-1.726627
H	-3.803766	0.695684	-2.796536
C	-3.158999	2.249598	-1.470155
O	-2.196276	2.410304	-0.764059
C	-1.842561	-0.413677	-1.364187
C	-0.921412	-1.055899	-0.311985
O	-1.410726	-0.114356	-2.472232
N	0.037085	-0.007911	0.029101
H	-0.405106	-1.859965	-0.835935
C	-1.635323	-1.617469	0.915804
H	-0.336237	0.933641	0.089978
H	-2.052782	-0.804495	1.513483
H	-2.432660	-2.289187	0.595458
O	-3.788735	3.224318	-2.123120
H	-3.346644	4.062362	-1.929905
H	-4.858092	0.932970	-1.404128
S	-0.435063	-2.535895	1.915352
H	-1.272684	-2.860232	2.905058
C	1.378957	-0.053820	0.017816
O	2.027048	1.001944	0.066934
C	2.108008	-1.380567	-0.039751
H	2.391618	-1.609026	0.990191
H	1.467045	-2.191720	-0.369827
C	3.372998	-1.332640	-0.912308
H	3.696333	-2.356882	-1.090609
H	4.185872	-0.831823	-0.382142
C	3.188926	-0.650237	-2.280579
H	3.904872	-1.039106	-3.004418
N	3.429956	0.829683	-2.141839
H	2.965838	1.125511	-1.235500
H	4.424410	1.039444	-2.100949
C	1.775782	-0.909878	-2.804919
O	1.348604	-2.028098	-2.882843
O	1.108435	0.206445	-3.056161
H	0.124618	0.025469	-3.025514
H	3.000244	1.344954	-2.909154

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	1.444963
N1	C7	1.344446
N1	H2	1.004932
C3	C5	1.525087
C3	H18	1.089412
C3	H4	1.089039
C5	O16	1.331544
C5	O6	1.204672
C7	C8	1.538861
C7	O9	1.226311
C8	C12	1.527251
C8	N10	1.460594
C8	H11	1.089779
N10	C21	1.342705
N10	H13	1.014690
C12	S19	1.811968
C12	H14	1.091979
C12	H15	1.090675
O16	H17	0.967003
S19	H20	1.336533
C21	C23	1.514954
C21	O22	1.239787
C23	C26	1.537482
C23	H24	1.092432
C23	H25	1.085243
C26	C29	1.540040
C26	H28	1.092089
C26	H27	1.088765
C29	C34	1.529484
C29	N31	1.505825
C29	H30	1.089835
N31	H32	1.060363
N31	H38	1.019279
N31	H33	1.017158
C34	O36	1.324633
C34	O35	1.199570
O36	H37	1.000793

Total SCF energy

	Value	Units
Total Energy	-1406.24102027	Eh
Nuclear Repulsion	1929.67366751	Eh
Electronic Energy	-3335.91468778	Eh
One Electron Energy	-5743.53849926	Eh
Two Electron Energy	2407.62381148	Eh
Potential Energy	-2806.90236759	Eh
Kinetic Energy	1400.66134731	Eh
Virial Ratio	2.00398360
Dispersion correction	-0.083927743	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.50676	-4.91922	1.58754
y	-2.49945	3.35379	0.85434
z	1.98983	-2.27424	-0.28440
μ [Debye]			4.63908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24102027	Eh
Final Single Point Energy	-1406.33077192
Nuclear Repulsion	1929.67366751	Eh
Zero point vibrational energy	0.31078936	Eh
Dispersion correction	-0.083927743	Eh


Total enthalpy	-1405.99684962	Eh
Final Gibbs free energy	-1406.06141267	Eh

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