/GSH GSH-H_ct_171_OptFreq

Title:	/GSH GSH-H_ct_171_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302963
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_ct_171_OptFreq
N	-0.330347	-0.351803	2.758202
H	-0.434176	0.581783	2.400603
C	0.285246	-0.517070	4.064166
H	0.189105	0.411087	4.621787
C	1.770815	-0.808272	3.856094
O	2.585947	0.071297	3.691790
C	-0.447428	-1.405096	1.911976
C	-0.874264	-1.034174	0.479577
O	-0.188932	-2.546333	2.256467
N	0.028598	0.003544	-0.028619
H	-1.847089	-0.542820	0.545570
C	-1.044644	-2.266280	-0.407228
H	-0.365570	0.920862	-0.174538
H	-0.239549	-2.981461	-0.262332
H	-1.971870	-2.760024	-0.121270
O	2.122630	-2.086402	3.774967
H	1.331763	-2.641740	3.669258
H	-0.209296	-1.320883	4.609553
S	-1.132012	-1.718406	-2.132697
H	-1.682654	-2.839555	-2.609845
C	1.383683	0.007362	-0.026119
O	1.982217	1.082847	-0.077480
C	2.122017	-1.310925	-0.091725
H	1.477069	-2.137763	0.191808
H	2.322663	-1.436015	-1.160707
C	3.421930	-1.469026	0.708791
H	3.885367	-2.392620	0.360274
H	3.196053	-1.635361	1.761253
C	4.512836	-0.400391	0.643341
H	5.407916	-0.820301	1.109590
N	4.149561	0.823028	1.415852
H	3.321293	1.226236	0.924403
H	3.875840	0.588518	2.379655
C	4.935651	0.082594	-0.738756
O	5.268993	1.215357	-0.949321
O	4.937023	-0.905052	-1.632959
H	5.271162	-0.557989	-2.472814
H	4.907601	1.503144	1.391376

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	1.453207
N1	C7	1.356183
N1	H2	1.005107
C3	C5	1.528073
C3	H18	1.090016
C3	H4	1.087042
C5	O16	1.328146
C5	O6	1.210404
C7	C8	1.539980
C7	O9	1.219802
C8	C12	1.527592
C8	N10	1.466384
C8	H11	1.091866
N10	C21	1.355093
N10	H13	1.009026
C12	S19	1.812469
C12	H15	1.088716
C12	H14	1.086580
O16	H17	0.972134
S19	H20	1.337106
C21	C23	1.512389
C21	O22	1.231888
C23	C26	1.534795
C23	H25	1.094819
C23	H24	1.086283
C26	C29	1.528509
C26	H27	1.090534
C26	H28	1.089203
C29	C34	1.523889
C29	N31	1.491810
C29	H30	1.093106
N31	H32	1.044091
N31	H33	1.028997
N31	H38	1.018716
C34	O36	1.332308
C34	O35	1.199419
O36	H37	0.968224

Total SCF energy

	Value	Units
Total Energy	-1406.23764074	Eh
Nuclear Repulsion	1929.05600591	Eh
Electronic Energy	-3335.29364665	Eh
One Electron Energy	-5740.98687534	Eh
Two Electron Energy	2405.69322870	Eh
Potential Energy	-2806.89939020	Eh
Kinetic Energy	1400.66174946	Eh
Virial Ratio	2.00398090
Dispersion correction	-0.083814227	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89004	1.23354	0.34350
y	-3.37355	3.53464	0.16109
z	2.81688	-1.84833	0.96855
μ [Debye]			2.64400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23764074	Eh
Final Single Point Energy	-1406.32767589
Nuclear Repulsion	1929.05600591	Eh
Zero point vibrational energy	0.31164399	Eh
Dispersion correction	-0.083814227	Eh


Total enthalpy	-1405.99162811	Eh
Final Gibbs free energy	-1406.0565151	Eh

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