/GSH GSH-H_ct_136_OptFreq

Title:	/GSH GSH-H_ct_136_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302996
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_136_OptFreq
N	-0.842014	-0.928320	-2.501248
H	-0.231482	-0.139742	-2.390915
C	-1.319714	-1.277287	-3.815673
H	-2.407046	-1.348615	-3.824374
C	-0.760630	-2.590223	-4.331712
O	0.345802	-3.031760	-4.094913
C	-1.272266	-1.647648	-1.434665
C	-0.888070	-1.153101	-0.030913
O	-1.957442	-2.641775	-1.558347
N	-0.001570	0.003242	-0.026232
H	-0.399333	-1.987482	0.472247
C	-2.169290	-0.833214	0.736578
H	-0.420603	0.918101	0.073149
H	-2.711178	-0.024022	0.241371
H	-2.791839	-1.724120	0.732521
O	-1.610299	-3.199612	-5.138623
H	-1.200753	-4.009247	-5.475644
H	-1.016784	-0.501846	-4.521388
S	-1.719923	-0.364252	2.429917
H	-2.956973	-0.412036	2.934196
C	1.338642	0.001512	-0.033145
O	1.960649	1.072726	-0.033937
C	2.048294	-1.336487	-0.033761
H	1.968374	-1.739603	0.980368
H	1.524640	-2.040971	-0.679631
C	3.527625	-1.273241	-0.426008
H	3.911365	-2.292670	-0.433075
H	4.100503	-0.724873	0.324936
C	3.812345	-0.662200	-1.809876
H	4.751736	-1.047444	-2.206589
N	3.910131	0.829508	-1.722585
H	3.605935	1.242254	-2.607292
H	3.213432	1.127633	-0.972071
C	2.689498	-0.969679	-2.798601
O	2.036956	-0.081098	-3.304626
O	2.524744	-2.253274	-2.949349
H	1.682730	-2.470881	-3.453332
H	4.848153	1.141700	-1.487551

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	1.441419
N1	C7	1.356521
N1	H2	1.003383
C3	C5	1.517456
C3	H18	1.091379
C3	H4	1.089704
C5	O16	1.320756
C5	O6	1.214587
C7	C8	1.537109
C7	O9	1.213693
C8	C12	1.527382
C8	N10	1.457063
C8	H11	1.090058
N10	C21	1.340231
N10	H13	1.011154
C12	S19	1.813630
C12	H14	1.092549
C12	H15	1.086875
O16	H17	0.967895
S19	H20	1.336740
C21	C23	1.514545
C21	O22	1.238706
C23	C26	1.531756
C23	H24	1.094234
C23	H25	1.089798
C26	C29	1.539327
C26	H28	1.092160
C26	H27	1.089285
C29	C34	1.527385
C29	N31	1.497456
C29	H30	1.090069
N31	H33	1.066555
N31	H32	1.022546
N31	H38	1.016164
C34	O36	1.302876
C34	O35	1.213033
O36	H37	1.005156

Total SCF energy

	Value	Units
Total Energy	-1406.25603731	Eh
Nuclear Repulsion	1916.09934711	Eh
Electronic Energy	-3322.35538442	Eh
One Electron Energy	-5715.92549386	Eh
Two Electron Energy	2393.57010943	Eh
Potential Energy	-2806.91626585	Eh
Kinetic Energy	1400.66022854	Eh
Virial Ratio	2.00399512
Dispersion correction	-0.082473982	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.90740	-3.92853	2.97886
y	3.10277	-1.70037	1.40241
z	3.23511	-3.90747	-0.67237
μ [Debye]			8.54152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25603731	Eh
Final Single Point Energy	-1406.34399328
Nuclear Repulsion	1916.09934711	Eh
Zero point vibrational energy	0.31036507	Eh
Dispersion correction	-0.082473982	Eh


Total enthalpy	-1406.01058389	Eh
Final Gibbs free energy	-1406.07536236	Eh

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