/GSH GSH-H_tc_253_OptFreq

Title:	/GSH GSH-H_tc_253_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302597
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_tc_253_OptFreq
N	-2.537436	-0.184850	-1.416128
H	-3.490679	-0.478896	-1.581402
C	-1.896980	0.285615	-2.637275
H	-2.437051	-0.157322	-3.476112
C	-0.451090	-0.146328	-2.844074
O	-0.087063	-1.303966	-2.910690
C	-2.506106	0.537112	-0.221779
C	-1.150540	0.900012	0.409534
O	-3.513059	0.764982	0.398646
N	-0.122100	-0.015310	-0.070476
H	-1.332259	0.692387	1.469564
C	-0.856142	2.400561	0.375043
H	-0.455058	-0.961661	-0.171503
H	-1.763074	2.893535	0.726049
H	-0.059429	2.635087	1.073969
O	0.426877	0.826448	-3.057386
H	0.084142	1.676200	-2.692522
H	-1.969658	1.368563	-2.745942
S	-0.420215	3.193945	-1.199385
H	0.903578	3.157824	-1.010416
C	1.226981	0.124308	-0.042804
O	1.819938	1.181443	0.091030
C	1.978807	-1.194040	-0.215958
H	2.098350	-1.623437	0.782378
H	1.377118	-1.905306	-0.786895
C	3.354971	-0.981548	-0.835710
H	3.901718	-0.272234	-0.214763
H	3.927253	-1.913823	-0.831227
C	3.276163	-0.430008	-2.256572
H	2.635512	0.452226	-2.280470
N	2.659930	-1.426475	-3.188143
H	2.982997	-2.369379	-2.973481
H	1.609846	-1.404995	-3.147467
C	4.628680	-0.056909	-2.867791
O	4.990680	-0.541886	-3.903582
O	5.352274	0.841117	-2.209725
H	4.908501	1.174184	-1.421152
H	2.997637	-1.223225	-4.134495

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	1.456956
N1	C7	1.395951
N1	H2	1.011163
C3	C5	1.523134
C3	H4	1.091566
C3	H18	1.090810
C5	O16	1.327637
C5	O6	1.215351
C7	C8	1.538770
C7	O9	1.204494
C8	C12	1.529545
C8	N10	1.458051
C8	H11	1.095351
N10	C21	1.356569
N10	H13	1.008289
C12	S19	1.816126
C12	H14	1.090300
C12	H15	1.085473
O16	H17	0.986241
S19	H20	1.337700
C21	C23	1.527503
C21	O22	1.219444
C23	C26	1.524163
C23	H24	1.093319
C23	H25	1.092656
C26	C29	1.526190
C26	H28	1.093921
C26	H27	1.089786
C29	C34	1.530390
C29	N31	1.496835
C29	H30	1.090569
N31	H33	1.051091
N31	H38	1.025153
N31	H32	1.019569
C34	O36	1.327814
C34	O35	1.199629
O36	H37	0.964218

Total SCF energy

	Value	Units
Total Energy	-1406.20797754	Eh
Nuclear Repulsion	1964.33000940	Eh
Electronic Energy	-3370.53798694	Eh
One Electron Energy	-5810.43716278	Eh
Two Electron Energy	2439.89917584	Eh
Potential Energy	-2806.86183052	Eh
Kinetic Energy	1400.65385298	Eh
Virial Ratio	2.00396538
Dispersion correction	-0.085717984	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.00017	-1.28638	0.71380
y	-5.42684	3.70615	-1.72069
z	2.44900	-2.91635	-0.46734
μ [Debye]			4.88176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20797754	Eh
Final Single Point Energy	-1406.30332057
Nuclear Repulsion	1964.3300094	Eh
Zero point vibrational energy	0.31144647	Eh
Dispersion correction	-0.085717984	Eh


Total enthalpy	-1405.96404652	Eh
Final Gibbs free energy	-1406.02857591	Eh

Report data

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