/GSH GSH-H_cc_247_OptFreq

Title:	/GSH GSH-H_cc_247_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303260
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_247_OptFreq
N	-2.266776	-0.878253	-2.080243
H	-3.197567	-0.983389	-2.457453
C	-1.350477	-0.076785	-2.868100
H	-1.787350	0.047405	-3.862554
C	-0.015897	-0.766181	-3.066203
O	1.003780	-0.169564	-3.339202
C	-2.278240	-1.130905	-0.711612
C	-0.994717	-0.982987	0.132298
O	-3.278244	-1.582441	-0.211690
N	-0.174274	0.145476	-0.261909
H	-0.429977	-1.903024	-0.042759
C	-1.378929	-0.914811	1.613213
H	-0.602744	1.047149	-0.089496
H	-2.026120	-1.750849	1.864737
H	-0.483285	-0.970696	2.230016
O	-0.007324	-2.086537	-2.927163
H	-0.907578	-2.377060	-2.701959
H	-1.157159	0.917299	-2.472516
S	-2.287718	0.605872	2.000070
H	-1.245726	1.310439	2.455613
C	1.192873	0.212305	-0.251460
O	1.758809	1.288265	-0.279936
C	1.972974	-1.095557	-0.255826
H	1.772815	-1.623563	0.680433
H	1.598755	-1.750754	-1.046262
C	3.481960	-0.877937	-0.361306
H	3.992489	-1.844339	-0.303616
H	3.830794	-0.291807	0.487471
C	3.953344	-0.126804	-1.600597
H	3.464223	0.848497	-1.638060
N	3.580994	-0.834475	-2.874970
H	3.784126	-1.831686	-2.819051
H	2.562289	-0.698558	-3.093730
C	5.458160	0.121093	-1.557851
O	6.071776	0.300607	-0.552379
O	5.988705	0.149332	-2.799028
H	6.929596	0.364589	-2.729087
H	4.129200	-0.454801	-3.648132

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	1.450060
N1	C7	1.391803
N1	H2	1.009808
C3	C5	1.515129
C3	H4	1.093261
C3	H18	1.087227
C5	O16	1.327684
C5	O6	1.212527
C7	C8	1.543209
C7	O9	1.205742
C8	C12	1.531462
C8	N10	1.449812
C8	H11	1.093638
N10	C21	1.368819
N10	H13	1.013078
C12	S19	1.813293
C12	H15	1.088920
C12	H14	1.086775
O16	H17	0.972408
S19	H20	1.337790
C21	C23	1.522852
C21	O22	1.216053
C23	C26	1.528242
C23	H24	1.093359
C23	H25	1.092754
C26	C29	1.523892
C26	H27	1.094487
C26	H28	1.088878
C29	C34	1.525697
C29	N31	1.504483
C29	H30	1.091721
N31	H33	1.050757
N31	H38	1.021010
N31	H32	1.019225
C34	O36	1.350110
C34	O35	1.191522
O36	H37	0.967731

Total SCF energy

	Value	Units
Total Energy	-1406.21570850	Eh
Nuclear Repulsion	1887.43149830	Eh
Electronic Energy	-3293.64720680	Eh
One Electron Energy	-5657.68977282	Eh
Two Electron Energy	2364.04256602	Eh
Potential Energy	-2806.83850310	Eh
Kinetic Energy	1400.62279460	Eh
Virial Ratio	2.00399316
Dispersion correction	-0.083098595	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.46357	-2.21184	2.25173
y	-4.88752	3.35529	-1.53223
z	-1.88179	-1.05599	-2.93778
μ [Debye]			10.18261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2157085	Eh
Final Single Point Energy	-1406.31213865
Nuclear Repulsion	1887.4314983	Eh
Zero point vibrational energy	0.31092133	Eh
Dispersion correction	-0.083098595	Eh


Total enthalpy	-1405.96935184	Eh
Final Gibbs free energy	-1406.03522258	Eh

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