/GSH GSH-H_ct_046_OptFreq

Title:	/GSH GSH-H_ct_046_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303087
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_046_OptFreq
N	-0.652418	-2.692668	1.220427
H	-0.965771	-1.941998	1.812688
C	-0.392085	-3.996089	1.825002
H	0.495955	-4.426805	1.356828
C	-1.577036	-4.960090	1.674911
O	-2.192561	-5.362690	2.616539
C	-0.573627	-2.496289	-0.104036
C	-0.871312	-1.072933	-0.589850
O	-0.303563	-3.385511	-0.901058
N	0.000704	-0.058341	-0.011558
H	-1.875760	-0.846027	-0.218477
C	-0.975268	-0.999351	-2.116717
H	-0.382201	0.877241	-0.012114
H	-1.667518	-1.766461	-2.458230
H	-1.371250	-0.021959	-2.386950
O	-1.875504	-5.308829	0.416429
H	-1.259417	-4.897291	-0.211259
H	-0.210343	-3.857810	2.887280
S	0.596178	-1.226601	-3.008100
H	0.343222	-0.350046	-3.986925
C	1.361766	-0.033748	0.005856
O	1.943582	1.048429	0.039081
C	2.136221	-1.340126	0.082747
H	1.922767	-1.764832	1.066530
H	1.778828	-2.070850	-0.641263
C	3.644748	-1.141650	-0.044555
H	4.146509	-2.057108	0.267158
H	3.972812	-0.341231	0.618772
C	4.142995	-0.851451	-1.456015
H	5.206587	-0.605559	-1.416489
N	3.448489	0.340438	-2.057786
H	2.538358	0.047599	-2.452146
H	3.214033	1.007506	-1.302548
C	4.005957	-2.052562	-2.392016
O	3.994327	-3.184165	-2.017046
O	3.945324	-1.658526	-3.676921
H	3.893296	-2.444960	-4.239295
H	3.997207	0.769613	-2.799149

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	1.460202
N1	C7	1.341259
N1	H2	1.006215
C3	C5	1.534905
C3	H4	1.092391
C3	H18	1.086548
C5	O16	1.339582
C5	O6	1.194831
C7	C8	1.533158
C7	O9	1.224293
C8	C12	1.532170
C8	N10	1.457474
C8	H11	1.094678
N10	C21	1.361396
N10	H13	1.010906
C12	S19	1.820892
C12	H15	1.088633
C12	H14	1.088255
O16	H17	0.971040
S19	H20	1.338071
C21	C23	1.520630
C21	O22	1.229114
C23	C26	1.526844
C23	H24	1.092596
C23	H25	1.088980
C26	C29	1.524692
C26	H28	1.090091
C26	H27	1.089492
C29	C34	1.528903
C29	N31	1.505014
C29	H30	1.092361
N31	H33	1.034569
N31	H32	1.034221
N31	H38	1.017301
C34	O36	1.345333
C34	O35	1.192167
O36	H37	0.968220

Total SCF energy

	Value	Units
Total Energy	-1406.21864136	Eh
Nuclear Repulsion	1904.75517076	Eh
Electronic Energy	-3310.97381213	Eh
One Electron Energy	-5692.01607677	Eh
Two Electron Energy	2381.04226465	Eh
Potential Energy	-2806.86872667	Eh
Kinetic Energy	1400.65008531	Eh
Virial Ratio	2.00397569
Dispersion correction	-0.084691543	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.80559	-3.00768	2.79791
y	10.21605	-5.85350	4.36255
z	-1.31049	-0.83452	-2.14502
μ [Debye]			14.25703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21864136	Eh
Final Single Point Energy	-1406.30879941
Nuclear Repulsion	1904.75517076	Eh
Zero point vibrational energy	0.31149886	Eh
Dispersion correction	-0.084691543	Eh


Total enthalpy	-1405.97340113	Eh
Final Gibbs free energy	-1406.0385728	Eh

Report data

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