/GSH GSH-H_cc_167_OptFreq

Title:	/GSH GSH-H_cc_167_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303340
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_167_OptFreq
N	-0.332921	-2.137534	2.116508
H	-0.086398	-2.984748	2.604550
C	-0.690280	-0.992424	2.907385
H	-1.459799	-0.389465	2.426876
C	0.461872	-0.064898	3.261527
O	1.634848	-0.269948	3.046883
C	-0.517842	-2.330296	0.772949
C	-0.942820	-1.112580	-0.057633
O	-0.356549	-3.419199	0.269772
N	0.008674	-0.009772	0.035836
H	-1.857416	-0.739095	0.416126
C	-1.352405	-1.477675	-1.487731
H	-0.380239	0.919562	-0.033745
H	-2.095820	-2.272206	-1.447835
H	-1.833543	-0.604213	-1.931055
O	-0.000419	1.019488	3.877174
H	0.737254	1.581667	4.148098
H	-1.126556	-1.319788	3.854791
S	-0.045506	-1.934812	-2.643508
H	0.114467	-3.186273	-2.199758
C	1.359168	0.002318	0.020256
O	1.931712	1.100580	0.029809
C	2.135423	-1.297737	0.040620
H	1.969668	-1.778370	1.006128
H	1.712614	-1.952090	-0.717642
C	3.629853	-1.119976	-0.225249
H	3.791390	-0.393819	-1.024902
H	4.046562	-2.066855	-0.566443
C	4.446035	-0.718094	1.005627
H	4.344392	-1.481378	1.779587
N	3.956748	0.577543	1.585955
H	4.734527	1.197159	1.805397
H	3.286243	1.015190	0.890459
C	5.929474	-0.654296	0.654948
O	6.499586	-1.547833	0.108579
O	6.504881	0.501893	1.040627
H	7.441849	0.475522	0.800181
H	3.387810	0.405577	2.419321

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	1.436826
N1	C7	1.369855
N1	H2	1.008330
C3	C5	1.520913
C3	H18	1.093198
C3	H4	1.089315
C5	O16	1.329897
C5	O6	1.209955
C7	C8	1.534049
C7	O9	1.210336
C8	C12	1.531742
C8	N10	1.459542
C8	H11	1.095639
N10	C21	1.350638
N10	H13	1.009830
C12	S19	1.803546
C12	H15	1.091314
C12	H14	1.088824
O16	H17	0.966233
S19	H20	1.337408
C21	C23	1.514308
C21	O22	1.238579
C23	C26	1.528269
C23	H24	1.091187
C23	H25	1.087155
C26	C29	1.530594
C26	H27	1.092174
C26	H28	1.089330
C29	C34	1.525660
C29	N31	1.501618
C29	H30	1.091764
N31	H33	1.060578
N31	H38	1.023602
N31	H32	1.018341
C34	O36	1.347818
C34	O35	1.192458
O36	H37	0.967687

Total SCF energy

	Value	Units
Total Energy	-1406.23900919	Eh
Nuclear Repulsion	1890.87332430	Eh
Electronic Energy	-3297.11233349	Eh
One Electron Energy	-5665.37140708	Eh
Two Electron Energy	2368.25907358	Eh
Potential Energy	-2806.90055681	Eh
Kinetic Energy	1400.66154762	Eh
Virial Ratio	2.00398202
Dispersion correction	-0.083531639	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.69189	3.19269	0.50080
y	1.40454	0.59235	1.99689
z	2.63930	0.06461	2.70391
μ [Debye]			8.63819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23900919	Eh
Final Single Point Energy	-1406.32715332
Nuclear Repulsion	1890.8733243	Eh
Zero point vibrational energy	0.31081715	Eh
Dispersion correction	-0.083531639	Eh


Total enthalpy	-1405.99290293	Eh
Final Gibbs free energy	-1406.05811484	Eh

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