/GSH GSH-H_ct_188_OptFreq

Title:	/GSH GSH-H_ct_188_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302947
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_188_OptFreq
N	-2.856319	-0.153520	-0.957903
H	-2.618606	-0.983184	-1.473852
C	-4.072440	0.560645	-1.278984
H	-4.811394	-0.139873	-1.668073
C	-3.919374	1.676991	-2.302223
O	-4.808957	2.430422	-2.572657
C	-1.930856	0.402891	-0.156359
C	-0.633139	-0.402222	0.040170
O	-2.085085	1.462110	0.424231
N	0.329968	0.558801	0.553639
H	-0.306627	-0.796091	-0.923796
C	-0.838673	-1.560300	1.031463
H	-0.096570	1.419804	0.889692
H	0.138150	-1.949966	1.319808
H	-1.318266	-1.197419	1.940281
O	-2.703286	1.710016	-2.880379
H	-2.715650	2.444943	-3.508285
H	-4.484028	1.014136	-0.378395
S	-1.735905	-2.977718	0.360428
H	-2.971606	-2.537449	0.616747
C	1.653679	0.483347	0.574757
O	2.334438	1.426418	1.024582
C	2.371547	-0.739209	0.028806
H	1.693887	-1.426275	-0.473573
H	3.046115	-0.357608	-0.742146
C	3.170897	-1.543769	1.076039
H	3.858202	-2.200247	0.536398
H	2.507315	-2.197962	1.641432
C	3.954091	-0.725373	2.111105
H	3.268492	-0.309006	2.851547
N	4.636765	0.442216	1.489976
H	5.232943	0.161476	0.713763
H	3.811396	1.071437	1.172582
C	5.004904	-1.553694	2.835729
O	6.166004	-1.248969	2.855559
O	4.465958	-2.616963	3.423396
H	5.160891	-3.110093	3.883687
H	5.239736	0.907280	2.167606

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	1.446401
N1	C7	1.344823
N1	H2	1.005511
C3	C5	1.522063
C3	H4	1.090032
C3	H18	1.089091
C5	O16	1.346932
C5	O6	1.196725
C7	C8	1.539773
C7	O9	1.217709
C8	C12	1.538197
C8	N10	1.454232
C8	H11	1.091317
N10	C21	1.326028
N10	H13	1.017935
C12	S19	1.806761
C12	H14	1.090489
C12	H15	1.089790
O16	H17	0.966714
S19	H20	1.336598
C21	C23	1.519224
C21	O22	1.247060
C23	C26	1.543688
C23	H25	1.093173
C23	H24	1.087965
C26	C29	1.534447
C26	H27	1.092961
C26	H28	1.089944
C29	C34	1.521645
C29	N31	1.488324
C29	H30	1.091633
N31	H33	1.085307
N31	H38	1.019334
N31	H32	1.018209
C34	O36	1.329043
C34	O35	1.200585
O36	H37	0.968492

Total SCF energy

	Value	Units
Total Energy	-1406.23232429	Eh
Nuclear Repulsion	1776.35838415	Eh
Electronic Energy	-3182.59070843	Eh
One Electron Energy	-5436.35677111	Eh
Two Electron Energy	2253.76606268	Eh
Potential Energy	-2806.86105537	Eh
Kinetic Energy	1400.62873108	Eh
Virial Ratio	2.00400077
Dispersion correction	-0.077175464	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.35385	-4.01251	4.34134
y	-4.79159	3.06147	-1.73012
z	1.49818	-0.73819	0.76000
μ [Debye]			12.03486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23232429	Eh
Final Single Point Energy	-1406.32077453
Nuclear Repulsion	1776.35838415	Eh
Zero point vibrational energy	0.30967027	Eh
Dispersion correction	-0.077175464	Eh


Total enthalpy	-1405.98136961	Eh
Final Gibbs free energy	-1406.04790825	Eh

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