/GSH GSH-H_ct_216_OptFreq

Title:	/GSH GSH-H_ct_216_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302922
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_216_OptFreq
N	-0.876804	-2.662968	2.415191
H	-1.517359	-3.193441	1.838031
C	-0.460559	-3.190644	3.689696
H	-0.522978	-2.425744	4.466247
C	0.971065	-3.700248	3.659533
O	1.729591	-3.597502	2.728281
C	-0.369962	-1.521457	1.940090
C	-0.831736	-1.097916	0.525156
O	0.404978	-0.827034	2.595481
N	-0.002441	-0.018254	0.028621
H	-1.825414	-0.660228	0.660494
C	-0.969187	-2.254552	-0.484416
H	-0.397521	0.908995	0.067424
H	-0.919020	-1.830050	-1.484828
H	-0.169113	-2.983043	-0.367408
O	1.286578	-4.270701	4.823043
H	2.194284	-4.599442	4.773995
H	-1.120540	-4.007635	3.979034
S	-2.574517	-3.077467	-0.255991
H	-2.286492	-4.192903	-0.935223
C	1.354390	-0.000636	-0.006090
O	1.958180	1.065455	-0.043879
C	2.109242	-1.320960	-0.040507
H	1.613712	-2.098032	0.540022
H	2.104418	-1.648204	-1.084069
C	3.555395	-1.170200	0.428394
H	4.033814	-0.341321	-0.096203
H	4.107599	-2.077399	0.186999
C	3.669607	-0.971103	1.939236
H	3.222914	-1.826562	2.452039
N	2.943531	0.252664	2.405737
H	3.454189	0.650409	3.199344
H	2.891166	0.940774	1.641615
C	5.101449	-0.823328	2.436801
O	5.434189	0.050936	3.194724
O	5.898597	-1.773727	1.965357
H	6.785882	-1.645304	2.330660
H	1.967240	0.009803	2.647682

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	1.440856
N1	C7	1.336285
N1	H2	1.012337
C3	C5	1.519919
C3	H4	1.091787
C3	H18	1.089388
C5	O16	1.333687
C5	O6	1.205466
C7	C8	1.547469
C7	O9	1.229753
C8	C12	1.541407
C8	N10	1.449119
C8	H11	1.094204
N10	C21	1.357389
N10	H13	1.008655
C12	S19	1.818365
C12	H15	1.088351
C12	H14	1.087908
O16	H17	0.966647
S19	H20	1.337353
C21	C23	1.521263
C21	O22	1.225782
C23	C26	1.527729
C23	H25	1.093679
C23	H24	1.089222
C26	C29	1.528178
C26	H27	1.091388
C26	H28	1.089133
C29	C34	1.523017
C29	N31	1.497470
C29	H30	1.092846
N31	H38	1.034728
N31	H33	1.029621
N31	H32	1.024102
C34	O36	1.327013
C34	O35	1.203952
O36	H37	0.968098

Total SCF energy

	Value	Units
Total Energy	-1406.25677368	Eh
Nuclear Repulsion	1894.40016865	Eh
Electronic Energy	-3300.65694233	Eh
One Electron Energy	-5672.38739426	Eh
Two Electron Energy	2371.73045193	Eh
Potential Energy	-2806.94157612	Eh
Kinetic Energy	1400.68480245	Eh
Virial Ratio	2.00397803
Dispersion correction	-0.083012066	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08279	0.22803	0.31082
y	-1.30507	0.45507	-0.85000
z	-3.86477	4.22004	0.35527
μ [Debye]			2.47134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25677368	Eh
Final Single Point Energy	-1406.34484881
Nuclear Repulsion	1894.40016865	Eh
Zero point vibrational energy	0.31166952	Eh
Dispersion correction	-0.083012066	Eh


Total enthalpy	-1406.00952154	Eh
Final Gibbs free energy	-1406.07461343	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License