/GSH GSH-H_tc_045_OptFreq

Title:	/GSH GSH-H_tc_045_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302797
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_045_OptFreq
N	-1.326420	1.857541	-2.872237
H	-1.108898	1.809387	-3.855833
C	-2.708123	2.101630	-2.536350
H	-2.809228	2.625612	-1.583482
C	-3.532216	0.823264	-2.443739
O	-3.069661	-0.283110	-2.354146
C	-0.445048	1.150526	-2.109515
C	-0.731252	1.083523	-0.595891
O	0.542295	0.630518	-2.594881
N	0.034445	-0.010290	-0.026475
H	-1.777715	0.818033	-0.448796
C	-0.483641	2.435133	0.077489
H	-0.379315	-0.914075	-0.179071
H	0.558184	2.720938	-0.024175
H	-1.112432	3.184874	-0.400037
O	-4.841068	1.096795	-2.438600
H	-5.325189	0.265770	-2.340306
H	-3.149820	2.755680	-3.287240
S	-0.937430	2.284117	1.826954
H	-0.866278	3.588841	2.110341
C	1.394821	0.010370	0.042273
O	2.075631	1.011771	0.109024
C	2.076767	-1.356307	-0.018433
H	2.704987	-1.463710	0.868153
H	1.365471	-2.181065	-0.040376
C	2.934972	-1.309389	-1.283558
H	3.525226	-0.389750	-1.223926
H	2.291740	-1.226330	-2.165418
C	3.905108	-2.477683	-1.451787
H	4.541727	-2.595300	-0.574841
N	4.779200	-2.197504	-2.652516
H	4.388039	-2.764683	-3.425038
H	4.760824	-1.207430	-2.898044
C	3.219953	-3.797606	-1.796581
O	3.234003	-4.236179	-2.919933
O	2.630389	-4.351870	-0.754099
H	2.196326	-5.173819	-1.028878
H	5.747450	-2.482887	-2.511239

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	1.442741
N1	C7	1.363243
N1	H2	1.008512
C3	C5	1.523787
C3	H4	1.092125
C3	H18	1.089364
C5	O16	1.337138
C5	O6	1.202517
C7	C8	1.541901
C7	O9	1.216896
C8	C12	1.530229
C8	N10	1.451535
C8	H11	1.089590
N10	C21	1.362269
N10	H13	1.005639
C12	S19	1.813659
C12	H15	1.088816
C12	H14	1.085090
O16	H17	0.966766
S19	H20	1.337040
C21	C23	1.528575
C21	O22	1.212750
C23	C26	1.529463
C23	H24	1.091893
C23	H25	1.089334
C26	C29	1.527866
C26	H28	1.094680
C26	H27	1.094391
C29	C34	1.526603
C29	N31	1.511386
C29	H30	1.090024
N31	H32	1.035128
N31	H33	1.020229
N31	H38	1.019270
C34	O36	1.319683
C34	O35	1.206011
O36	H37	0.969285

Total SCF energy

	Value	Units
Total Energy	-1406.21471519	Eh
Nuclear Repulsion	1784.21574333	Eh
Electronic Energy	-3190.43045852	Eh
One Electron Energy	-5455.08343552	Eh
Two Electron Energy	2264.65297700	Eh
Potential Energy	-2806.84608500	Eh
Kinetic Energy	1400.63136981	Eh
Virial Ratio	2.00398631
Dispersion correction	-0.077353127	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.52378	-4.50486	4.01892
y	0.04164	-3.07438	-3.03274
z	-1.85250	-0.15401	-2.00650
μ [Debye]			13.77629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21471519	Eh
Final Single Point Energy	-1406.29632589
Nuclear Repulsion	1784.21574333	Eh
Zero point vibrational energy	0.31035602	Eh
Dispersion correction	-0.077353127	Eh


Total enthalpy	-1405.96125456	Eh
Final Gibbs free energy	-1406.02858184	Eh

Report data

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