/GSH GSH-H_ct_045_OptFreq

Title:	/GSH GSH-H_ct_045_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303088
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_045_OptFreq
N	-0.883380	-3.510368	0.192344
H	-1.288550	-3.644369	-0.714448
C	-0.773490	-4.631458	1.086484
H	-1.359816	-4.476878	1.994012
C	0.652431	-4.917515	1.519212
O	1.657282	-4.522295	0.963012
C	-0.619016	-2.263533	0.672280
C	-0.920901	-1.073303	-0.250737
O	-0.202779	-2.109420	1.802063
N	0.021339	0.008581	-0.074554
H	-1.870997	-0.705264	0.154558
C	-1.202978	-1.380384	-1.731764
H	-0.357098	0.942733	-0.068693
H	-2.038138	-2.073952	-1.843733
H	-1.533245	-0.449162	-2.193355
O	0.663341	-5.708441	2.581892
H	1.572354	-5.930322	2.821427
H	-1.150338	-5.530713	0.595876
S	0.189412	-1.903075	-2.763062
H	0.254103	-3.177999	-2.362011
C	1.386958	-0.002780	-0.034416
O	2.020748	1.032793	-0.036214
C	2.094515	-1.338705	0.083337
H	2.088622	-1.580773	1.149394
H	1.546505	-2.129752	-0.421183
C	3.506956	-1.255613	-0.480297
H	4.115131	-0.555091	0.097126
H	3.485093	-0.878303	-1.502349
C	4.152142	-2.635233	-0.505817
H	3.590216	-3.303084	-1.163111
N	4.136774	-3.267508	0.856438
H	4.967009	-3.867282	0.930834
H	4.216931	-2.552590	1.579274
C	5.610143	-2.653113	-0.949196
O	6.465271	-3.210214	-0.308140
O	5.788814	-2.021437	-2.096813
H	6.723122	-2.071464	-2.347020
H	3.261813	-3.801119	1.011438

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	1.438195
N1	C7	1.361919
N1	H2	1.002193
C3	C5	1.517344
C3	H18	1.091499
C3	H4	1.091458
C5	O16	1.324753
C5	O6	1.214612
C7	C8	1.536145
C7	O9	1.213843
C8	C12	1.538606
C8	N10	1.445451
C8	H11	1.096540
N10	C21	1.366256
N10	H13	1.007913
C12	S19	1.809843
C12	H14	1.091360
C12	H15	1.090558
O16	H17	0.965874
S19	H20	1.338080
C21	C23	1.516311
C21	O22	1.214127
C23	C26	1.523016
C23	H24	1.093210
C23	H25	1.086559
C26	C29	1.523242
C26	H27	1.092715
C26	H28	1.089693
C29	C34	1.524031
C29	N31	1.501914
C29	H30	1.092621
N31	H38	1.036495
N31	H32	1.026915
N31	H33	1.019816
C34	O36	1.322105
C34	O35	1.205221
O36	H37	0.968523

Total SCF energy

	Value	Units
Total Energy	-1406.22987214	Eh
Nuclear Repulsion	1887.63214153	Eh
Electronic Energy	-3293.86201367	Eh
One Electron Energy	-5659.11671766	Eh
Two Electron Energy	2365.25470399	Eh
Potential Energy	-2806.89015990	Eh
Kinetic Energy	1400.66028776	Eh
Virial Ratio	2.00397640
Dispersion correction	-0.081820598	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.06124	3.65781	0.59656
y	-2.87285	0.10686	-2.76599
z	0.06961	0.13142	0.20103
μ [Debye]			7.21039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22987214	Eh
Final Single Point Energy	-1406.31730977
Nuclear Repulsion	1887.63214153	Eh
Zero point vibrational energy	0.31050836	Eh
Dispersion correction	-0.081820598	Eh


Total enthalpy	-1405.98201295	Eh
Final Gibbs free energy	-1406.04780174	Eh

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