/GSH GSH-H_ct_240_OptFreq

Title:	/GSH GSH-H_ct_240_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302899
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_240_OptFreq
N	-1.245695	-1.444592	-2.231415
H	-1.496878	-0.465364	-2.276037
C	-1.338459	-2.166235	-3.482608
H	-0.361989	-2.526535	-3.813203
C	-1.900742	-1.212703	-4.517221
O	-2.190280	-0.070395	-4.275232
C	-0.902020	-2.010069	-1.089062
C	-0.926922	-1.125959	0.166275
O	-0.571371	-3.207386	-1.013794
N	-0.043830	0.015427	0.070720
H	-0.626839	-1.781939	0.986430
C	-2.349667	-0.655744	0.470203
H	-0.433703	0.933018	0.226810
H	-2.336411	-0.090967	1.402039
H	-2.716534	-0.011056	-0.330036
O	-2.024694	-1.800095	-5.704496
H	-2.384238	-1.156361	-6.330885
H	-1.994897	-3.032986	-3.386018
S	-3.405320	-2.120049	0.636997
H	-4.522089	-1.464010	0.967608
C	1.334983	-0.019758	0.135949
O	1.978471	0.992730	0.268545
C	1.995806	-1.386753	0.023724
H	1.486044	-1.994882	-0.722388
H	3.005769	-1.206028	-0.341344
C	2.072141	-2.118109	1.376376
H	1.212465	-1.895863	2.016118
H	2.949693	-1.775959	1.923132
C	2.191753	-3.634727	1.214004
H	2.836181	-3.864569	0.362644
N	0.856744	-4.260411	0.929924
H	0.298578	-3.773376	0.145764
H	0.963589	-5.241518	0.676308
C	2.842553	-4.278139	2.438270
O	3.884956	-3.907786	2.881027
O	2.108424	-5.295635	2.928008
H	2.573772	-5.672023	3.689213
H	0.281078	-4.251037	1.771403

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	1.447362
N1	C7	1.320169
N1	H2	1.011915
C3	C5	1.515193
C3	H4	1.092064
C3	H18	1.091557
C5	O16	1.330419
C5	O6	1.203021
C7	C8	1.535624
C7	O9	1.244412
C8	C12	1.528947
C8	N10	1.446286
C8	H11	1.092252
N10	C21	1.380803
N10	H13	1.009127
C12	S19	1.812847
C12	H15	1.091145
C12	H14	1.089710
O16	H17	0.967486
S19	H20	1.336736
C21	C23	1.522484
C21	O22	1.206976
C23	C26	1.539603
C23	H24	1.089202
C23	H25	1.089019
C26	C29	1.529968
C26	H27	1.094398
C26	H28	1.089085
C29	C34	1.528511
C29	N31	1.501476
C29	H30	1.092213
N31	H32	1.078730
N31	H38	1.019591
N31	H33	1.018974
C34	O36	1.346880
C34	O35	1.191553
O36	H37	0.968323

Total SCF energy

	Value	Units
Total Energy	-1406.22899595	Eh
Nuclear Repulsion	1812.35192215	Eh
Electronic Energy	-3218.58091810	Eh
One Electron Energy	-5507.73000163	Eh
Two Electron Energy	2289.14908354	Eh
Potential Energy	-2806.85901362	Eh
Kinetic Energy	1400.63001768	Eh
Virial Ratio	2.00399747
Dispersion correction	-0.078839009	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56621	-1.11198	-0.54577
y	-2.71462	0.03099	-2.68362
z	3.53427	-2.82207	0.71220
μ [Debye]			7.19240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22899595	Eh
Final Single Point Energy	-1406.31306139
Nuclear Repulsion	1812.35192215	Eh
Zero point vibrational energy	0.30950223	Eh
Dispersion correction	-0.078839009	Eh


Total enthalpy	-1405.97932963	Eh
Final Gibbs free energy	-1406.04614895	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License