/GSH GSH-H_ct_017_OptFreq

Title:	/GSH GSH-H_ct_017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303116
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_017_OptFreq
N	-1.556423	-3.017590	1.529873
H	-2.193474	-3.225899	0.781283
C	-1.185972	-4.109204	2.397377
H	-0.888715	-3.730860	3.374879
C	-0.021742	-4.897067	1.811811
O	0.497892	-4.667625	0.748073
C	-0.669437	-1.997273	1.369147
C	-0.867637	-1.141683	0.100060
O	0.226940	-1.780654	2.153239
N	0.045451	-0.028906	0.051447
H	-1.861737	-0.693868	0.162659
C	-0.871595	-2.073187	-1.143650
H	-0.340064	0.884855	0.228811
H	-0.211138	-2.928710	-0.999237
H	-1.875057	-2.474106	-1.281886
O	0.348246	-5.884173	2.628576
H	1.082266	-6.362922	2.221102
H	-2.033304	-4.778886	2.544065
S	-0.376450	-1.317061	-2.710710
H	-0.904121	-0.101937	-2.528547
C	1.408960	-0.010074	0.010313
O	2.000993	1.055893	0.009882
C	2.177203	-1.319016	-0.065751
H	2.188036	-1.739993	0.939524
H	1.653829	-2.055356	-0.676661
C	3.614154	-1.104784	-0.538878
H	4.130673	-2.068423	-0.589169
H	4.148793	-0.485949	0.179478
C	3.713591	-0.390148	-1.881924
H	3.279247	0.606536	-1.786704
N	2.936525	-1.116289	-2.942294
H	3.181532	-2.107037	-2.946354
H	1.910676	-1.038284	-2.802985
C	5.125861	-0.263083	-2.430769
O	5.406817	-0.593733	-3.555105
O	5.959915	0.257377	-1.544883
H	6.835115	0.348651	-1.949159
H	3.204153	-0.755646	-3.861367

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	1.442712
N1	C7	1.361479
N1	H2	1.004795
C3	C5	1.522842
C3	H18	1.089937
C3	H4	1.089503
C5	O16	1.333557
C5	O6	1.205903
C7	C8	1.543340
C7	O9	1.210461
C8	C12	1.553876
C8	N10	1.440266
C8	H11	1.092104
N10	C21	1.364259
N10	H13	1.007491
C12	S19	1.809025
C12	H14	1.090403
C12	H15	1.089395
O16	H17	0.966448
S19	H20	1.337216
C21	C23	1.519642
C21	O22	1.219340
C23	C26	1.527931
C23	H25	1.090563
C23	H24	1.089916
C26	C29	1.524587
C26	H27	1.094496
C26	H28	1.088499
C29	C34	1.520488
C29	N31	1.501831
C29	H30	1.091376
N31	H33	1.038199
N31	H38	1.022929
N31	H32	1.020601
C34	O36	1.323374
C34	O35	1.205154
O36	H37	0.968372

Total SCF energy

	Value	Units
Total Energy	-1406.22987063	Eh
Nuclear Repulsion	1851.99706865	Eh
Electronic Energy	-3258.22693928	Eh
One Electron Energy	-5588.25866422	Eh
Two Electron Energy	2330.03172493	Eh
Potential Energy	-2806.88372010	Eh
Kinetic Energy	1400.65384947	Eh
Virial Ratio	2.00398101
Dispersion correction	-0.081836861	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31513	2.34497	0.02985
y	-1.83957	1.16631	-0.67325
z	-2.16939	0.03012	-2.13926
μ [Debye]			5.70100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22987063	Eh
Final Single Point Energy	-1406.31686734
Nuclear Repulsion	1851.99706865	Eh
Zero point vibrational energy	0.31061722	Eh
Dispersion correction	-0.081836861	Eh


Total enthalpy	-1405.98167067	Eh
Final Gibbs free energy	-1406.04797081	Eh

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