/GSH GSH-H_tc_157_OptFreq

Title:	/GSH GSH-H_tc_157_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302689
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_157_OptFreq
N	-2.003812	0.710135	2.077202
H	-2.483444	1.177223	2.830660
C	-1.792688	-0.713996	2.228231
H	-0.735684	-0.976819	2.223902
C	-2.485041	-1.551743	1.162243
O	-1.898682	-2.109478	0.259739
C	-1.432232	1.611499	1.212128
C	-0.785960	1.168493	-0.111372
O	-1.515033	2.798513	1.430655
N	0.043189	-0.031557	-0.046848
H	-0.134070	1.998471	-0.374276
C	-1.841272	0.987599	-1.209305
H	-0.420875	-0.933592	-0.101365
H	-1.314049	0.790467	-2.142569
H	-2.479170	0.132394	-0.987511
O	-3.800556	-1.597974	1.323559
H	-4.188679	-2.124524	0.610305
H	-2.207024	-1.002860	3.193779
S	-2.847450	2.488245	-1.378486
H	-3.486183	2.065307	-2.475565
C	1.370992	0.009318	-0.028436
O	2.012591	1.075294	-0.001853
C	2.107668	-1.318623	-0.065097
H	1.411851	-2.147479	-0.196854
H	2.728684	-1.292483	-0.964839
C	2.978371	-1.614842	1.173189
H	3.649690	-2.439113	0.919730
H	2.356346	-1.970913	1.994447
C	3.798389	-0.440093	1.725678
H	3.150116	0.235327	2.286939
N	4.390499	0.384803	0.636299
H	4.933507	-0.180981	-0.013245
H	3.528788	0.833813	0.164560
C	4.930580	-0.891392	2.636443
O	6.075203	-0.583598	2.444457
O	4.481322	-1.640767	3.638019
H	5.227568	-1.895825	4.200170
H	5.028346	1.080975	1.020943

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	1.447595
N1	C7	1.373868
N1	H2	1.007927
C3	C5	1.522335
C3	H18	1.089679
C3	H4	1.089198
C5	O16	1.326175
C5	O6	1.212188
C7	C8	1.538042
C7	O9	1.209798
C8	C12	1.533578
C8	N10	1.460059
C8	H11	1.087632
N10	C21	1.328560
N10	H13	1.015871
C12	S19	1.814650
C12	H14	1.089866
C12	H15	1.089716
O16	H17	0.967794
S19	H20	1.338073
C21	C23	1.519034
C21	O22	1.244452
C23	C26	1.542473
C23	H25	1.093563
C23	H24	1.090194
C26	C29	1.535483
C26	H27	1.092856
C26	H28	1.090030
C29	C34	1.521519
C29	N31	1.489226
C29	H30	1.091542
N31	H33	1.080136
N31	H38	1.019537
N31	H32	1.018271
C34	O36	1.329116
C34	O35	1.200732
O36	H37	0.968479

Total SCF energy

	Value	Units
Total Energy	-1406.23118282	Eh
Nuclear Repulsion	1820.95339736	Eh
Electronic Energy	-3227.18458017	Eh
One Electron Energy	-5525.66871013	Eh
Two Electron Energy	2298.48412996	Eh
Potential Energy	-2807.70478753	Eh
Kinetic Energy	1401.47360471	Eh
Virial Ratio	2.00339470
Dispersion correction	-0.078726279	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.94315	-3.77394	3.16921
y	-7.54437	4.67275	-2.87162
z	-2.44483	2.91208	0.46725
μ [Debye]			10.93517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23118282	Eh
Final Single Point Energy	-1406.30990068
Nuclear Repulsion	1820.95339736	Eh
Zero point vibrational energy	0.31043142	Eh
Dispersion correction	-0.078726279	Eh


Total enthalpy	-1405.97692542	Eh
Final Gibbs free energy	-1406.04828522	Eh

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