/GSH GSH-H_cc_093_OptFreq

Title:	/GSH GSH-H_cc_093_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303412
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_093_OptFreq
N	-1.837207	-2.134289	-2.083332
H	-2.489558	-2.021920	-2.844455
C	-1.167607	-3.402291	-1.953027
H	-1.038897	-3.830895	-2.950245
C	-1.906393	-4.451970	-1.134977
O	-1.376580	-5.165830	-0.304420
C	-1.820082	-1.077752	-1.219415
C	-0.921774	-1.126009	0.024774
O	-2.491673	-0.087600	-1.414758
N	0.012805	-0.017274	-0.035464
H	-0.370212	-2.057392	0.092372
C	-1.813703	-1.011993	1.264054
H	-0.392638	0.906613	-0.096993
H	-1.200048	-1.055525	2.164181
H	-2.337586	-0.057762	1.257184
O	-3.175863	-4.567205	-1.473155
H	-3.589102	-5.251237	-0.926638
H	-0.168908	-3.293548	-1.538011
S	-3.012831	-2.360992	1.376069
H	-3.925920	-1.825235	0.557596
C	1.373101	-0.040866	-0.007841
O	2.042557	0.969218	0.029524
C	2.059744	-1.404289	-0.003470
H	1.528717	-2.120039	-0.631831
H	3.031614	-1.222894	-0.466472
C	2.211063	-1.928285	1.429623
H	1.252701	-1.905509	1.949633
H	2.889372	-1.285241	1.995573
C	2.688773	-3.379112	1.488119
H	2.748776	-3.731798	2.516773
N	4.040849	-3.550140	0.840684
H	3.845499	-4.102655	-0.020694
H	4.467361	-2.658087	0.593137
C	1.755978	-4.276162	0.665006
O	2.160655	-4.805252	-0.349263
O	0.552855	-4.302392	1.153391
H	-0.115321	-4.758339	0.546208
H	4.692755	-4.070849	1.424698

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	1.439852
N1	C7	1.364887
N1	H2	1.008710
C3	C5	1.522116
C3	H4	1.093029
C3	H18	1.086951
C5	O16	1.318786
C5	O6	1.216603
C7	C8	1.535348
C7	O9	1.212268
C8	C12	1.531128
C8	N10	1.451330
C8	H11	1.084557
N10	C21	1.360781
N10	H13	1.010810
C12	S19	1.808384
C12	H14	1.090273
C12	H15	1.088603
O16	H17	0.968167
S19	H20	1.338157
C21	C23	1.526571
C21	O22	1.212368
C23	C26	1.533370
C23	H25	1.091699
C23	H24	1.090470
C26	C29	1.528570
C26	H28	1.092661
C26	H27	1.090590
C29	C34	1.533728
C29	N31	1.508818
C29	H30	1.089090
N31	H32	1.041828
N31	H33	1.019289
N31	H38	1.018426
C34	O36	1.298735
C34	O35	1.213442
O36	H37	1.011444

Total SCF energy

	Value	Units
Total Energy	-1406.21588811	Eh
Nuclear Repulsion	1919.58292736	Eh
Electronic Energy	-3325.79881547	Eh
One Electron Energy	-5722.33330110	Eh
Two Electron Energy	2396.53448563	Eh
Potential Energy	-2806.82876749	Eh
Kinetic Energy	1400.61287938	Eh
Virial Ratio	2.00400040
Dispersion correction	-0.082959809	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.85390	-7.77663	4.07727
y	-0.40091	-2.48844	-2.88935
z	3.38406	-2.41632	0.96774
μ [Debye]			12.93797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21588811	Eh
Final Single Point Energy	-1406.30389199
Nuclear Repulsion	1919.58292736	Eh
Zero point vibrational energy	0.31035831	Eh
Dispersion correction	-0.082959809	Eh


Total enthalpy	-1405.97013397	Eh
Final Gibbs free energy	-1406.03579738	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License