/GSH GSH-H_tc_280_OptFreq

Title:	/GSH GSH-H_tc_280_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302573
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_280_OptFreq
N	-0.109823	2.466208	1.906842
H	0.031940	3.408149	2.240565
C	0.452527	1.415382	2.709531
H	0.158441	1.563466	3.753905
C	1.971238	1.361431	2.712991
O	2.603333	0.328534	2.866345
C	-0.442351	2.465129	0.572504
C	-0.792553	1.173603	-0.183455
O	-0.639299	3.511534	-0.001328
N	0.016142	-0.006906	0.073417
H	-0.697861	1.465397	-1.231521
C	-2.263715	0.861375	0.120473
H	-0.468594	-0.884264	-0.060778
H	-2.400608	0.683910	1.189239
H	-2.870540	1.721957	-0.153137
O	2.530864	2.549774	2.614729
H	3.493153	2.465871	2.617970
H	0.081415	0.440841	2.411749
S	-2.882566	-0.631472	-0.691627
H	-2.789879	-0.183159	-1.949994
C	1.364083	0.023004	-0.002875
O	1.994611	1.063525	-0.083881
C	2.046197	-1.335802	0.146134
H	1.819479	-1.673193	1.162474
H	1.586256	-2.061482	-0.527874
C	3.553181	-1.237585	-0.091633
H	3.872602	-0.204309	0.066475
H	3.793523	-1.484213	-1.125221
C	4.365480	-2.162969	0.811366
H	3.981935	-3.183583	0.779298
N	4.340446	-1.685182	2.237661
H	3.684317	-0.892603	2.400541
H	4.106860	-2.427505	2.892931
C	5.843376	-2.177294	0.425272
O	6.694783	-1.725993	1.148889
O	6.040525	-2.719447	-0.763271
H	6.985032	-2.694956	-0.977273
H	5.302646	-1.372008	2.444185

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	1.436935
N1	C7	1.375149
N1	H2	1.009317
C3	C5	1.519673
C3	H4	1.095049
C3	H18	1.084495
C5	O16	1.317192
C5	O6	1.220630
C7	C8	1.536930
C7	O9	1.209560
C8	C12	1.534332
C8	N10	1.453813
C8	H11	1.092041
N10	C21	1.350430
N10	H13	1.011303
C12	S19	1.808611
C12	H14	1.092014
C12	H15	1.087980
O16	H17	0.965945
S19	H20	1.339053
C21	C23	1.527690
C21	O22	1.219349
C23	C26	1.528784
C23	H24	1.094614
C23	H25	1.091991
C26	C29	1.526949
C26	H27	1.093017
C26	H28	1.089447
C29	C34	1.527564
C29	N31	1.504402
C29	H30	1.090774
N31	H32	1.041737
N31	H38	1.032743
N31	H33	1.017342
C34	O36	1.321148
C34	O35	1.205068
O36	H37	0.968757

Total SCF energy

	Value	Units
Total Energy	-1406.22929028	Eh
Nuclear Repulsion	1843.58468634	Eh
Electronic Energy	-3249.81397662	Eh
One Electron Energy	-5571.39213519	Eh
Two Electron Energy	2321.57815858	Eh
Potential Energy	-2806.86813328	Eh
Kinetic Energy	1400.63884300	Eh
Virial Ratio	2.00399136
Dispersion correction	-0.080265234	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.83369	2.21438	3.04807
y	-7.00733	3.49178	-3.51555
z	2.30277	-0.62187	1.68090
μ [Debye]			12.57490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22929028	Eh
Final Single Point Energy	-1406.3149132
Nuclear Repulsion	1843.58468634	Eh
Zero point vibrational energy	0.31038477	Eh
Dispersion correction	-0.080265234	Eh


Total enthalpy	-1405.98010115	Eh
Final Gibbs free energy	-1406.04616137	Eh

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