/GSH GSH-H_tt_030_OptFreq

Title:	/GSH GSH-H_tt_030_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302448
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_030_OptFreq
N	0.173056	2.577546	1.717025
H	1.026301	2.470491	1.187582
C	0.092400	3.427169	2.875390
H	1.046493	3.938480	3.018164
C	-0.202348	2.664764	4.153460
O	0.139934	1.521163	4.392801
C	-0.947108	1.941024	1.293229
C	-0.809461	1.198528	-0.048418
O	-1.989305	1.996731	1.919448
N	0.013088	0.003408	0.052620
H	-0.308008	1.880213	-0.740991
C	-2.179920	0.832329	-0.619522
H	-0.497077	-0.861818	0.166492
H	-2.843201	1.691658	-0.555106
H	-2.067484	0.566642	-1.671054
O	-0.843753	3.406134	5.036785
H	-0.976597	2.890212	5.844707
H	-0.683568	4.184191	2.756318
S	-2.963221	-0.602004	0.157590
H	-3.165946	-0.026216	1.348067
C	1.350947	0.015583	0.036750
O	2.014811	1.053971	0.028973
C	2.045198	-1.338346	-0.028629
H	1.330810	-2.140880	-0.211563
H	2.694079	-1.274302	-0.904593
C	2.895446	-1.706066	1.203944
H	3.638725	-2.440328	0.881099
H	2.271515	-2.187100	1.958433
C	3.601512	-0.507235	1.832584
H	3.804149	0.260367	1.083560
N	4.923970	-0.854205	2.468738
H	4.898097	-1.765534	2.926742
H	5.696192	-0.844529	1.805727
C	2.835298	0.189847	2.965622
O	3.463716	0.778270	3.822247
O	1.551072	0.057713	2.864926
H	1.025454	0.647328	3.507662
H	5.055775	-0.130011	3.199414

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	1.438810
N1	C7	1.356293
N1	H2	1.009850
C3	C5	1.517103
C3	H4	1.091841
C3	H18	1.090590
C5	O16	1.319581
C5	O6	1.217483
C7	C8	1.539566
C7	O9	1.217139
C8	C12	1.529189
C8	N10	1.454341
C8	H11	1.093530
N10	C21	1.338009
N10	H13	1.010867
C12	S19	1.809634
C12	H15	1.090390
C12	H14	1.087445
O16	H17	0.967761
S19	H20	1.337858
C21	C23	1.522952
C21	O22	1.232488
C23	C26	1.541874
C23	H25	1.091999
C23	H24	1.089897
C26	C29	1.526733
C26	H27	1.093542
C26	H28	1.090842
C29	C34	1.535182
C29	N31	1.507971
C29	H30	1.091472
N31	H38	1.037168
N31	H32	1.020273
N31	H33	1.017843
C34	O36	1.294927
C34	O35	1.214478
O36	H37	1.018347

Total SCF energy

	Value	Units
Total Energy	-1406.24106519	Eh
Nuclear Repulsion	1931.15936302	Eh
Electronic Energy	-3337.40042821	Eh
One Electron Energy	-5747.51784988	Eh
Two Electron Energy	2410.11742167	Eh
Potential Energy	-2806.89347562	Eh
Kinetic Energy	1400.65241043	Eh
Virial Ratio	2.00399004
Dispersion correction	-0.081304243	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.28441	-6.14689	5.13752
y	-6.25447	4.30313	-1.95134
z	-5.59112	5.86997	0.27885
μ [Debye]			13.98671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24106519	Eh
Final Single Point Energy	-1406.32989864
Nuclear Repulsion	1931.15936302	Eh
Zero point vibrational energy	0.31121266	Eh
Dispersion correction	-0.081304243	Eh


Total enthalpy	-1405.99508761	Eh
Final Gibbs free energy	-1406.05935265	Eh

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