/GSH GSH-H_ct_147_OptFreq

Title:	/GSH GSH-H_ct_147_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302986
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_147_OptFreq
N	-1.797350	-1.660742	-2.714530
H	-2.407337	-2.291381	-2.225521
C	-1.706572	-1.737738	-4.163654
H	-2.503239	-2.385762	-4.529589
C	-0.368355	-2.299847	-4.629587
O	0.242101	-1.888963	-5.578171
C	-0.909660	-0.916704	-2.043928
C	-0.901256	-1.005481	-0.502720
O	-0.089929	-0.229166	-2.650532
N	-0.012320	-0.004487	0.036935
H	-0.524347	-2.000090	-0.246936
C	-2.298938	-0.849191	0.105203
H	-0.376039	0.939614	-0.013885
H	-2.962864	-1.637824	-0.247295
H	-2.234998	-0.951101	1.186346
O	0.042504	-3.317780	-3.857220
H	0.902957	-3.620767	-4.187757
H	-1.821443	-0.751479	-4.608105
S	-3.073092	0.734891	-0.318878
H	-2.761038	1.381637	0.809108
C	1.343584	-0.040629	0.005243
O	1.993466	1.001207	0.025374
C	2.069252	-1.374473	-0.055886
H	3.029154	-1.203878	0.432657
H	1.536870	-2.129592	0.524539
C	2.278786	-1.931124	-1.470487
H	1.327113	-2.193250	-1.926427
H	2.834182	-2.865327	-1.391161
C	3.070809	-1.064826	-2.460370
H	4.120752	-1.006284	-2.163649
N	2.566496	0.342460	-2.555241
H	1.536945	0.322153	-2.701139
H	2.714587	0.841005	-1.661993
C	2.999640	-1.717649	-3.844219
O	2.939235	-2.905241	-3.998383
O	2.994304	-0.815988	-4.825467
H	2.802121	-1.260725	-5.665571
H	3.005753	0.834087	-3.330714

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	1.454005
N1	C7	1.338392
N1	H2	1.004450
C3	C5	1.524429
C3	H4	1.090193
C3	H18	1.087860
C5	O16	1.342216
C5	O6	1.200539
C7	C8	1.543786
C7	O9	1.229893
C8	C12	1.532159
C8	N10	1.443407
C8	H11	1.093953
N10	C21	1.356756
N10	H13	1.013016
C12	S19	1.813415
C12	H14	1.089493
C12	H15	1.087816
O16	H17	0.970276
S19	H20	1.337165
C21	C23	1.519694
C21	O22	1.228077
C23	C26	1.534556
C23	H25	1.091113
C23	H24	1.090499
C26	C29	1.535461
C26	H28	1.089721
C26	H27	1.087324
C29	C34	1.531757
C29	N31	1.497927
C29	H30	1.092635
N31	H32	1.040036
N31	H33	1.033620
N31	H38	1.017842
C34	O36	1.332617
C34	O35	1.199079
O36	H37	0.969794

Total SCF energy

	Value	Units
Total Energy	-1406.24109223	Eh
Nuclear Repulsion	1971.34365360	Eh
Electronic Energy	-3377.58474583	Eh
One Electron Energy	-5825.11631460	Eh
Two Electron Energy	2447.53156877	Eh
Potential Energy	-2806.91009172	Eh
Kinetic Energy	1400.66899949	Eh
Virial Ratio	2.00397817
Dispersion correction	-0.085618450	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.47124	-0.99333	0.47791
y	-2.33342	1.88137	-0.45205
z	7.04465	-6.39268	0.65197
μ [Debye]			2.35416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24109223	Eh
Final Single Point Energy	-1406.33458841
Nuclear Repulsion	1971.3436536	Eh
Zero point vibrational energy	0.31170095	Eh
Dispersion correction	-0.085618450	Eh


Total enthalpy	-1405.99788974	Eh
Final Gibbs free energy	-1406.06168233	Eh

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