/GSH GSH-H_ct_049_OptFreq

Title:	/GSH GSH-H_ct_049_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303084
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_ct_049_OptFreq
N	-1.503866	-2.338084	2.418880
H	-2.314925	-2.577531	1.868191
C	-1.173488	-3.181075	3.539812
H	-0.586831	-2.626724	4.271881
C	-0.369134	-4.394181	3.096406
O	-0.086275	-4.652900	1.953704
C	-0.516172	-1.660307	1.795794
C	-0.879395	-1.116028	0.401556
O	0.583094	-1.478320	2.290868
N	0.015440	-0.024382	0.043318
H	-1.873212	-0.670347	0.466441
C	-0.952377	-2.201086	-0.692339
H	-0.373951	0.905342	0.100976
H	-1.077311	-1.689701	-1.646774
H	-0.040362	-2.788502	-0.750404
O	-0.019652	-5.147577	4.141460
H	0.464663	-5.917333	3.814166
H	-2.084097	-3.521422	4.033007
S	-2.348465	-3.341787	-0.542646
H	-1.714359	-4.258060	0.199909
C	1.357940	-0.004314	0.029188
O	1.945323	1.086285	0.015024
C	2.167193	-1.279795	-0.082702
H	1.598725	-2.146899	0.229508
H	2.416361	-1.401311	-1.142563
C	3.435793	-1.217017	0.770810
H	3.861921	-2.223426	0.802810
H	3.152770	-0.980638	1.797498
C	4.511583	-0.229495	0.266482
H	4.218373	0.221317	-0.679593
N	5.850941	-0.897171	0.077592
H	6.423586	-0.447369	0.843366
H	5.814460	-1.906639	0.194695
C	4.837843	0.881851	1.294057
O	5.936596	0.875407	1.811341
O	3.906645	1.742178	1.553855
H	3.099911	1.571823	0.989898
H	6.276061	-0.684131	-0.821983

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	1.440927
N1	C7	1.350243
N1	H2	1.009163
C3	C5	1.521585
C3	H18	1.090085
C3	H4	1.089677
C5	O16	1.334871
C5	O6	1.205285
C7	C8	1.540153
C7	O9	1.219263
C8	C12	1.542493
C8	N10	1.456281
C8	H11	1.091107
N10	C21	1.342724
N10	H13	1.009622
C12	S19	1.809052
C12	H14	1.089986
C12	H15	1.086370
O16	H17	0.966544
S19	H20	1.339042
C21	C23	1.514682
C21	O22	1.238800
C23	C26	1.530284
C23	H25	1.095516
C23	H24	1.082821
C26	C29	1.544950
C26	H27	1.093375
C26	H28	1.090901
C29	C34	1.548369
C29	N31	1.508427
C29	H30	1.088238
N31	H32	1.056718
N31	H38	1.017521
N31	H33	1.016892
C34	O36	1.294136
C34	O35	1.214447
O36	H37	0.998943

Total SCF energy

	Value	Units
Total Energy	-1406.23051341	Eh
Nuclear Repulsion	1837.11564560	Eh
Electronic Energy	-3243.34615901	Eh
One Electron Energy	-5558.91744985	Eh
Two Electron Energy	2315.57129084	Eh
Potential Energy	-2806.87048091	Eh
Kinetic Energy	1400.63996749	Eh
Virial Ratio	2.00399142
Dispersion correction	-0.080433664	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.11461	-3.22450	2.89010
y	-2.93172	1.90243	-1.02929
z	-5.17627	3.38614	-1.79013
μ [Debye]			9.02846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23051341	Eh
Final Single Point Energy	-1406.31676597
Nuclear Repulsion	1837.1156456	Eh
Zero point vibrational energy	0.31099295	Eh
Dispersion correction	-0.080433664	Eh


Total enthalpy	-1405.9824717	Eh
Final Gibbs free energy	-1406.04772037	Eh

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