/GSH GSH-H_tt_224_OptFreq

Title:	/GSH GSH-H_tt_224_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302258
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_tt_224_OptFreq
N	0.216368	3.369964	-1.059876
H	0.193981	3.750759	-0.129489
C	1.069236	4.040088	-2.029938
H	0.785775	3.732297	-3.031793
C	2.515026	3.634082	-1.768382
O	3.141160	2.826110	-2.415565
C	-0.072692	2.065628	-1.226344
C	-0.671881	1.291658	-0.040286
O	0.109320	1.490053	-2.293496
N	0.035711	0.021585	0.035884
H	-1.702362	1.061611	-0.317880
C	-0.675872	2.027612	1.298250
H	-0.487987	-0.832966	-0.031334
H	0.334378	2.340763	1.562570
H	-1.328608	2.898222	1.232658
O	3.005119	4.250415	-0.696405
H	3.893364	3.910991	-0.518876
H	0.959616	5.117757	-1.922414
S	-1.325433	0.902118	2.566060
H	-1.859708	1.841328	3.352413
C	1.383051	-0.006479	-0.022671
O	2.045257	1.024892	-0.052988
C	2.049581	-1.365342	-0.106478
H	1.335345	-2.141679	-0.390355
H	2.404729	-1.613072	0.896538
C	3.253319	-1.328552	-1.050076
H	3.813548	-2.258458	-0.952721
H	3.916688	-0.514241	-0.756078
C	2.922415	-1.182861	-2.541490
H	3.842411	-1.318538	-3.111953
N	2.369983	0.153382	-2.908436
H	1.389983	0.318335	-2.600285
H	2.907536	0.944882	-2.529113
C	1.906987	-2.220963	-2.997823
O	0.798285	-1.942303	-3.364788
O	2.406274	-3.452169	-2.906997
H	1.735913	-4.084425	-3.203334
H	2.344597	0.264667	-3.920948

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	1.455153
N1	C7	1.346313
N1	H2	1.005548
C3	C5	1.524323
C3	H18	1.088553
C3	H4	1.085725
C5	O16	1.330110
C5	O6	1.209838
C7	C8	1.537788
C7	O9	1.226062
C8	C12	1.527522
C8	N10	1.455876
C8	H11	1.091729
N10	C21	1.348904
N10	H13	1.004507
C12	S19	1.815491
C12	H14	1.090199
C12	H15	1.090105
O16	H17	0.967318
S19	H20	1.336382
C21	C23	1.515848
C21	O22	1.226035
C23	C26	1.529940
C23	H25	1.092493
C23	H24	1.092437
C26	C29	1.534614
C26	H28	1.090686
C26	H27	1.089982
C29	C34	1.522166
C29	N31	1.491769
C29	H30	1.090976
N31	H32	1.040465
N31	H33	1.029233
N31	H38	1.018926
C34	O36	1.331693
C34	O35	1.200639
O36	H37	0.967960

Total SCF energy

	Value	Units
Total Energy	-1406.25314670	Eh
Nuclear Repulsion	1929.36621115	Eh
Electronic Energy	-3335.61935786	Eh
One Electron Energy	-5742.95593338	Eh
Two Electron Energy	2407.33657552	Eh
Potential Energy	-2806.93929971	Eh
Kinetic Energy	1400.68615301	Eh
Virial Ratio	2.00397448
Dispersion correction	-0.083382472	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.98171	-1.93391	1.04780
y	-0.71322	0.27599	-0.43723
z	1.03668	-1.68771	-0.65104
μ [Debye]			3.32666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2531467	Eh
Final Single Point Energy	-1406.34188169
Nuclear Repulsion	1929.36621115	Eh
Zero point vibrational energy	0.31107969	Eh
Dispersion correction	-0.083382472	Eh


Total enthalpy	-1406.00634254	Eh
Final Gibbs free energy	-1406.07174807	Eh

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