/GSH GSH-H_ct_249_OptFreq

Title:	/GSH GSH-H_ct_249_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302891
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_249_OptFreq
N	-1.580791	-0.439966	-2.721008
H	-2.235262	0.173030	-2.252114
C	-1.530590	-0.437599	-4.162194
H	-1.478073	-1.461195	-4.541972
C	-0.329802	0.299834	-4.729592
O	0.666048	0.604922	-4.114574
C	-0.761292	-1.200396	-1.986312
C	-0.842362	-1.105431	-0.449097
O	0.071629	-1.949387	-2.502169
N	0.103525	-0.115909	0.036559
H	-0.536634	-2.092153	-0.101121
C	-2.233328	-0.859411	0.139582
H	-0.237461	0.822010	0.195108
H	-2.941992	-1.548273	-0.318719
H	-2.187869	-1.059677	1.208859
O	-0.501761	0.545175	-6.023744
H	0.280674	0.996391	-6.370019
H	-2.439869	0.013145	-4.556582
S	-2.794161	0.857318	-0.110709
H	-4.030370	0.687719	0.367522
C	1.461428	-0.219990	0.152432
O	2.133912	0.758251	0.415091
C	2.113014	-1.581434	-0.036659
H	2.206268	-2.029038	0.956407
H	1.495208	-2.255444	-0.625673
C	3.513842	-1.444183	-0.638603
H	3.917276	-2.438245	-0.849669
H	4.177532	-0.961445	0.077088
C	3.556138	-0.582685	-1.904175
H	3.270681	0.437872	-1.652069
N	2.637748	-1.082179	-2.974142
H	3.190206	-1.663322	-3.613746
H	1.812831	-1.600321	-2.624912
C	4.947459	-0.595670	-2.521060
O	5.183408	-1.144930	-3.567683
O	5.833247	0.031689	-1.762581
H	6.704743	-0.025696	-2.180205
H	2.226957	-0.311434	-3.513881

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	1.442062
N1	C7	1.337763
N1	H2	1.011908
C3	C5	1.519092
C3	H4	1.093041
C3	H18	1.088807
C5	O16	1.328379
C5	O6	1.209563
C7	C8	1.542278
C7	O9	1.233229
C8	C12	1.530312
C8	N10	1.452487
C8	H11	1.090035
N10	C21	1.366806
N10	H13	1.010496
C12	S19	1.823277
C12	H14	1.089392
C12	H15	1.088819
O16	H17	0.967319
S19	H20	1.336294
C21	C23	1.521134
C21	O22	1.215804
C23	C26	1.530847
C23	H24	1.093264
C23	H25	1.087617
C26	C29	1.531548
C26	H27	1.093374
C26	H28	1.088914
C29	C34	1.522002
C29	N31	1.495916
C29	H30	1.089302
N31	H33	1.034853
N31	H38	1.026701
N31	H32	1.025685
C34	O36	1.324194
C34	O35	1.205312
O36	H37	0.968095

Total SCF energy

	Value	Units
Total Energy	-1406.25682149	Eh
Nuclear Repulsion	1877.52029712	Eh
Electronic Energy	-3283.77711861	Eh
One Electron Energy	-5638.31437756	Eh
Two Electron Energy	2354.53725895	Eh
Potential Energy	-2807.76039646	Eh
Kinetic Energy	1401.50357497	Eh
Virial Ratio	2.00339153
Dispersion correction	-0.081178504	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35475	1.74031	-0.61444
y	-6.81572	5.85615	-0.95956
z	3.55313	-4.44885	-0.89572
μ [Debye]			3.68395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25682149	Eh
Final Single Point Energy	-1406.33824518
Nuclear Repulsion	1877.52029712	Eh
Zero point vibrational energy	0.31105966	Eh
Dispersion correction	-0.081178504	Eh


Total enthalpy	-1406.00547281	Eh
Final Gibbs free energy	-1406.07443989	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License