/GSH GSH-H_ct_127_OptFreq

Title:	/GSH GSH-H_ct_127_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303006
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_127_OptFreq
N	-0.693828	-0.829713	2.701907
H	-0.968277	0.115798	2.503053
C	-0.252507	-1.161015	4.027754
H	-0.757428	-0.532795	4.762877
C	1.244978	-0.997520	4.217931
O	2.013421	-0.555466	3.390140
C	-0.470485	-1.694075	1.676761
C	-0.813431	-1.143495	0.277946
O	-0.009021	-2.803079	1.852871
N	0.064471	-0.010754	-0.025898
H	-1.815006	-0.711828	0.321203
C	-0.829995	-2.262303	-0.760410
H	-0.352923	0.906447	-0.058785
H	-1.737175	-2.845241	-0.609710
H	0.014122	-2.931981	-0.622761
O	1.613446	-1.393837	5.428706
H	2.565979	-1.273042	5.537265
H	-0.501707	-2.197768	4.257257
S	-0.828601	-1.523507	-2.415448
H	-1.182881	-2.635613	-3.067830
C	1.411879	0.014534	-0.096031
O	2.000639	1.099164	-0.107467
C	2.156141	-1.299707	-0.214265
H	1.850307	-1.984200	0.579266
H	1.822501	-1.744894	-1.155393
C	3.675873	-1.150922	-0.259984
H	3.960518	-0.382318	-0.982156
H	4.102654	-2.092265	-0.605184
C	4.319166	-0.845439	1.093859
H	4.005807	-1.589242	1.828891
N	3.931110	0.502843	1.611056
H	4.791303	1.039240	1.770734
H	3.308905	0.970971	0.907118
C	5.843243	-0.850020	1.029236
O	6.506523	0.105591	1.339327
O	6.320398	-2.013608	0.608998
H	7.287302	-1.968691	0.587766
H	3.392096	0.404784	2.475660

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	1.436104
N1	C7	1.359385
N1	H2	1.004418
C3	C5	1.518341
C3	H4	1.090876
C3	H18	1.090701
C5	O16	1.326202
C5	O6	1.212912
C7	C8	1.541893
C7	O9	1.214024
C8	C12	1.526496
C8	N10	1.464969
C8	H11	1.091494
N10	C21	1.349469
N10	H13	1.008245
C12	S19	1.812449
C12	H14	1.088808
C12	H15	1.086255
O16	H17	0.966279
S19	H20	1.337122
C21	C23	1.514970
C21	O22	1.234176
C23	C26	1.527682
C23	H25	1.093265
C23	H24	1.091676
C26	C29	1.529718
C26	H27	1.092386
C26	H28	1.089693
C29	C34	1.525453
C29	N31	1.495308
C29	H30	1.091654
N31	H33	1.049672
N31	H32	1.026231
N31	H38	1.023568
C34	O36	1.325977
C34	O35	1.203864
O36	H37	0.968180

Total SCF energy

	Value	Units
Total Energy	-1406.25418914	Eh
Nuclear Repulsion	1866.87927987	Eh
Electronic Energy	-3273.13346900	Eh
One Electron Energy	-5617.43887776	Eh
Two Electron Energy	2344.30540875	Eh
Potential Energy	-2806.93028982	Eh
Kinetic Energy	1400.67610068	Eh
Virial Ratio	2.00398243
Dispersion correction	-0.081144313	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47256	2.27643	0.80387
y	-1.84198	2.21942	0.37744
z	-0.77486	2.24575	1.47089
μ [Debye]			4.36730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25418914	Eh
Final Single Point Energy	-1406.34059596
Nuclear Repulsion	1866.87927987	Eh
Zero point vibrational energy	0.31092216	Eh
Dispersion correction	-0.081144313	Eh


Total enthalpy	-1406.0055722	Eh
Final Gibbs free energy	-1406.07128472	Eh

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