/GSH GSH-H_tc_302_OptFreq

Title:	/GSH GSH-H_tc_302_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302551
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_302_OptFreq
N	-2.219373	0.721673	1.853076
H	-3.004701	1.124558	2.341515
C	-1.746317	-0.559423	2.339568
H	-0.660644	-0.602168	2.362248
C	-2.268982	-1.705240	1.480976
O	-1.723911	-2.099919	0.471951
C	-1.837879	1.509793	0.801188
C	-0.725116	1.143556	-0.191966
O	-2.414122	2.556986	0.595468
N	0.115128	-0.003267	0.103816
H	-0.078449	2.018480	-0.211772
C	-1.374314	0.963723	-1.576193
H	-0.340196	-0.913167	0.093701
H	-2.003330	0.070732	-1.578250
H	-2.008012	1.820714	-1.788557
O	-3.410340	-2.205767	1.935504
H	-3.715469	-2.896049	1.328912
H	-2.114542	-0.682704	3.356220
S	-0.180169	0.716788	-2.909127
H	0.263910	1.978117	-2.961626
C	1.436873	0.042812	-0.015843
O	2.062755	1.114277	-0.128834
C	2.167071	-1.285692	0.005534
H	2.716328	-1.352292	0.949656
H	1.445613	-2.103028	-0.001064
C	3.123167	-1.458353	-1.187039
H	2.652377	-1.086217	-2.101853
H	3.301686	-2.523883	-1.333091
C	4.504105	-0.811152	-1.018997
H	4.964791	-1.151542	-0.090838
N	4.417202	0.675817	-0.990331
H	4.515878	1.014731	-1.951946
H	3.441355	0.968173	-0.574974
C	5.403416	-1.175720	-2.196541
O	5.694458	-0.383246	-3.052291
O	5.777608	-2.448499	-2.156362
H	6.319688	-2.644433	-2.934551
H	5.175863	1.087937	-0.453036

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	1.449711
N1	C7	1.368627
N1	H2	1.008776
C3	C5	1.524223
C3	H18	1.088287
C3	H4	1.086751
C5	O16	1.326582
C5	O6	1.212850
C7	C8	1.535814
C7	O9	1.212844
C8	C12	1.539442
C8	N10	1.452136
C8	H11	1.088146
N10	C21	1.327950
N10	H13	1.017517
C12	S19	1.806564
C12	H14	1.092290
C12	H15	1.086787
O16	H17	0.968270
S19	H20	1.338250
C21	C23	1.516103
C21	O22	1.246007
C23	C26	1.538233
C23	H24	1.094297
C23	H25	1.090222
C26	C29	1.534307
C26	H27	1.094081
C26	H28	1.090208
C29	C34	1.525870
C29	N31	1.489782
C29	H30	1.090677
N31	H33	1.100123
N31	H32	1.024355
N31	H38	1.016905
C34	O36	1.327253
C34	O35	1.202093
O36	H37	0.968411

Total SCF energy

	Value	Units
Total Energy	-1406.24217795	Eh
Nuclear Repulsion	1818.08256126	Eh
Electronic Energy	-3224.32473921	Eh
One Electron Energy	-5520.49982015	Eh
Two Electron Energy	2296.17508093	Eh
Potential Energy	-2806.88782387	Eh
Kinetic Energy	1400.64564592	Eh
Virial Ratio	2.00399568
Dispersion correction	-0.078479320	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.05946	-2.91521	3.14425
y	-2.33116	0.51540	-1.81575
z	2.62833	-1.63003	0.99829
μ [Debye]			9.57142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24217795	Eh
Final Single Point Energy	-1406.32598909
Nuclear Repulsion	1818.08256126	Eh
Zero point vibrational energy	0.31025069	Eh
Dispersion correction	-0.078479320	Eh


Total enthalpy	-1405.99242678	Eh
Final Gibbs free energy	-1406.05855054	Eh

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