/GSH GSH-H_tc_169_OptFreq

Title:	/GSH GSH-H_tc_169_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302678
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_tc_169_OptFreq
N	-2.296782	2.309912	-1.607414
H	-2.310437	2.760623	-2.510813
C	-3.542865	1.735192	-1.162703
H	-3.663114	1.812601	-0.078926
C	-3.664255	0.261312	-1.570953
O	-2.748740	-0.354016	-2.049338
C	-1.072166	1.822650	-1.289038
C	-0.899347	1.137390	0.066564
O	-0.116946	2.032018	-2.027727
N	0.000939	0.004733	-0.030217
H	-1.845742	0.721378	0.404763
C	-0.483465	2.214509	1.085851
H	-0.431343	-0.903360	-0.035271
H	0.424882	2.715504	0.766335
H	-1.281377	2.957464	1.136178
O	-4.836880	-0.323789	-1.339144
H	-5.486301	0.281831	-0.964366
H	-4.362060	2.304864	-1.604903
S	-0.281797	1.563994	2.754031
H	0.992556	1.183162	2.616520
C	1.356924	0.038299	-0.008332
O	2.014684	1.068580	0.010631
C	2.027116	-1.314354	-0.139012
H	1.313424	-2.130884	-0.054216
H	2.752540	-1.405568	0.669632
C	2.769948	-1.404045	-1.480856
H	3.028473	-2.445922	-1.667558
H	3.711171	-0.851899	-1.425350
C	2.002590	-0.903647	-2.709685
H	2.518361	-1.261292	-3.603332
N	1.995220	0.604003	-2.803102
H	2.806444	0.992340	-2.321757
H	2.000750	0.908730	-3.773942
C	0.570637	-1.438790	-2.780329
O	0.239401	-2.470649	-2.271849
O	-0.225252	-0.626525	-3.475879
H	-1.148872	-0.906819	-3.361992
H	1.152653	1.066208	-2.362216

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	1.442496
N1	C7	1.355903
N1	H2	1.009681
C3	C5	1.534186
C3	H4	1.093172
C3	H18	1.091397
C5	O16	1.330837
C5	O6	1.202351
C7	C8	1.528759
C7	O9	1.225537
C8	C12	1.540159
C8	N10	1.450101
C8	H11	1.087708
N10	C21	1.356577
N10	H13	1.005747
C12	S19	1.801850
C12	H15	1.091411
C12	H14	1.085440
O16	H17	0.963837
S19	H20	1.337130
C21	C23	1.515224
C21	O22	1.222492
C23	C26	1.536356
C23	H25	1.090167
C23	H24	1.087781
C26	C29	1.532729
C26	H28	1.092633
C26	H27	1.089587
C29	C34	1.530313
C29	N31	1.510559
C29	H30	1.092032
N31	H38	1.057324
N31	H32	1.020090
N31	H33	1.017556
C34	O36	1.333043
C34	O35	1.197081
O36	H37	0.971910

Total SCF energy

	Value	Units
Total Energy	-1406.23154738	Eh
Nuclear Repulsion	1965.64619658	Eh
Electronic Energy	-3371.87774397	Eh
One Electron Energy	-5814.87958724	Eh
Two Electron Energy	2443.00184327	Eh
Potential Energy	-2806.89291959	Eh
Kinetic Energy	1400.66137220	Eh
Virial Ratio	2.00397682
Dispersion correction	-0.085274799	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.41509	-6.61038	-0.19529
y	1.01108	-0.23530	0.77579
z	-1.32681	-0.56525	-1.89206
μ [Debye]			5.22145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23154738	Eh
Final Single Point Energy	-1406.32353058
Nuclear Repulsion	1965.64619658	Eh
Zero point vibrational energy	0.31113238	Eh
Dispersion correction	-0.085274799	Eh


Total enthalpy	-1405.98760267	Eh
Final Gibbs free energy	-1406.0522934	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License