/GSH GSH-H_cc_337_OptFreq

Title:	/GSH GSH-H_cc_337_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303174
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_cc_337_OptFreq
N	-2.116586	-0.909153	-1.790754
H	-2.879260	-1.368233	-2.266650
C	-1.733388	0.370825	-2.338283
H	-0.648525	0.492024	-2.379267
C	-2.282065	1.564133	-1.555696
O	-2.474104	1.521973	-0.369651
C	-1.947926	-1.467002	-0.553445
C	-0.865425	-1.014595	0.443962
O	-2.612683	-2.425329	-0.222529
N	-0.015567	0.095100	0.061004
H	-0.245957	-1.904374	0.557683
C	-1.546564	-0.722430	1.786098
H	-0.441834	1.009240	0.144964
H	-2.253993	-1.519332	1.996789
H	-2.068490	0.230854	1.732462
O	-2.469986	2.696365	-2.236936
H	-2.318434	2.583777	-3.181107
H	-2.087790	0.395111	-3.369950
S	-0.304154	-0.672768	3.115975
H	-1.049015	-0.058831	4.040172
C	1.321079	0.115084	-0.045750
O	1.923979	1.197935	-0.065378
C	2.120357	-1.168519	-0.085993
H	1.537081	-2.014180	-0.447047
H	2.929032	-0.996219	-0.795515
C	2.715364	-1.532593	1.284618
H	1.935081	-1.856418	1.975810
H	3.379544	-2.385046	1.142463
C	3.557289	-0.461301	1.980862
H	3.980853	-0.897904	2.888626
N	2.748507	0.729615	2.415521
H	2.484231	1.261073	1.557246
H	1.869048	0.435305	2.864740
C	4.737533	0.006877	1.130894
O	5.278340	-0.685763	0.323714
O	5.102911	1.256862	1.454755
H	5.863689	1.511013	0.913151
H	3.281980	1.333163	3.037433

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	1.443943
N1	C7	1.367690
N1	H2	1.009407
C3	C5	1.528880
C3	H4	1.092381
C3	H18	1.091113
C5	O16	1.334673
C5	O6	1.202231
C7	C8	1.539903
C7	O9	1.212352
C8	C12	1.533180
C8	N10	1.449254
C8	H11	1.090128
N10	C21	1.341051
N10	H13	1.012129
C12	S19	1.820610
C12	H15	1.088133
C12	H14	1.086232
O16	H17	0.962862
S19	H20	1.336367
C21	C23	1.512647
C21	O22	1.239532
C23	C26	1.537907
C23	H25	1.089525
C23	H24	1.088905
C26	C29	1.530118
C26	H27	1.091536
C26	H28	1.089963
C29	C34	1.527944
C29	N31	1.503774
C29	H30	1.092732
N31	H32	1.043516
N31	H33	1.030468
N31	H38	1.017663
C34	O36	1.341957
C34	O35	1.193215
O36	H37	0.967838

Total SCF energy

	Value	Units
Total Energy	-1406.21662052	Eh
Nuclear Repulsion	1874.37721047	Eh
Electronic Energy	-3280.59383098	Eh
One Electron Energy	-5632.24771053	Eh
Two Electron Energy	2351.65387955	Eh
Potential Energy	-2806.85695349	Eh
Kinetic Energy	1400.64033297	Eh
Virial Ratio	2.00398124
Dispersion correction	-0.083171644	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.66019	-1.62434	2.03584
y	-2.27347	3.24773	0.97426
z	2.69281	-2.02017	0.67264
μ [Debye]			5.98607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21662052	Eh
Final Single Point Energy	-1406.30490959
Nuclear Repulsion	1874.37721047	Eh
Zero point vibrational energy	0.31125728	Eh
Dispersion correction	-0.083171644	Eh


Total enthalpy	-1405.96930396	Eh
Final Gibbs free energy	-1406.03508126	Eh

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