/GSH GSH-H_tc_060_OptFreq

Title:	/GSH GSH-H_tc_060_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302782
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_060_OptFreq
N	-2.479098	0.092150	1.532797
H	-3.431611	-0.190679	1.706336
C	-1.513762	-0.180783	2.562388
H	-0.661008	0.497883	2.496821
C	-0.967320	-1.604323	2.520535
O	-0.911653	-2.301793	1.538332
C	-2.327948	0.717567	0.329910
C	-0.898257	1.136459	-0.083564
O	-3.276438	0.921223	-0.391511
N	-0.083918	-0.084061	-0.116799
H	-0.489265	1.797882	0.684733
C	-0.935195	1.861074	-1.434362
H	-0.566241	-0.972728	-0.126624
H	-0.749882	1.149288	-2.234582
H	-1.932969	2.268513	-1.577509
O	-0.521179	-1.979398	3.721248
H	-0.183665	-2.883364	3.656540
H	-1.960118	-0.012414	3.542884
S	0.204205	3.273549	-1.580307
H	1.112608	2.853549	-0.694799
C	1.238811	-0.108862	-0.054432
O	1.925263	0.925618	0.075975
C	1.937259	-1.449735	-0.158707
H	2.643701	-1.483693	0.674650
H	1.236513	-2.271091	-0.013275
C	2.681148	-1.666502	-1.497360
H	1.980515	-2.024372	-2.250662
H	3.422834	-2.454347	-1.352859
C	3.355781	-0.443648	-2.118466
H	4.035432	-0.760839	-2.912249
N	4.151926	0.331085	-1.108352
H	3.425850	0.675085	-0.400186
H	4.865857	-0.241727	-0.664594
C	2.326983	0.507463	-2.744110
O	1.259909	0.127744	-3.129029
O	2.780074	1.758480	-2.799316
H	2.023737	2.359880	-2.964904
H	4.588353	1.143869	-1.541597

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	1.437506
N1	C7	1.364159
N1	H2	1.008657
C3	C5	1.525391
C3	H4	1.091822
C3	H18	1.090392
C5	O16	1.334704
C5	O6	1.205938
C7	C8	1.546107
C7	O9	1.208949
C8	C12	1.533325
C8	N10	1.467624
C8	H11	1.093177
N10	C21	1.324431
N10	H13	1.011168
C12	S19	1.820609
C12	H15	1.087221
C12	H14	1.086891
O16	H17	0.967087
S19	H20	1.336309
C21	C23	1.515468
C21	O22	1.248347
C23	C26	1.546723
C23	H24	1.093022
C23	H25	1.089413
C26	C29	1.528488
C26	H28	1.091640
C26	H27	1.089230
C29	C34	1.534428
C29	N31	1.501462
C29	H30	1.092075
N31	H32	1.070991
N31	H38	1.019209
N31	H33	1.017218
C34	O36	1.331684
C34	O35	1.196242
O36	H37	0.980381

Total SCF energy

	Value	Units
Total Energy	-1406.22834484	Eh
Nuclear Repulsion	1928.84328659	Eh
Electronic Energy	-3335.07163143	Eh
One Electron Energy	-5741.47720504	Eh
Two Electron Energy	2406.40557361	Eh
Potential Energy	-2806.86959023	Eh
Kinetic Energy	1400.64124539	Eh
Virial Ratio	2.00398896
Dispersion correction	-0.084742318	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.18488	-6.61491	4.56997
y	-5.32522	3.67377	-1.65145
z	1.71337	-0.67267	1.04071
μ [Debye]			12.63122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22834484	Eh
Final Single Point Energy	-1406.31990775
Nuclear Repulsion	1928.84328659	Eh
Zero point vibrational energy	0.31102198	Eh
Dispersion correction	-0.084742318	Eh


Total enthalpy	-1405.98461873	Eh
Final Gibbs free energy	-1406.04884535	Eh

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