/GSH GSH-H_tc_204_OptFreq

Title:	/GSH GSH-H_tc_204_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302644
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_204_OptFreq
N	-0.279349	2.039543	-2.126866
H	-0.302282	2.876083	-2.690865
C	-0.599756	0.789793	-2.774459
H	-1.362853	0.213520	-2.255526
C	0.628219	-0.092419	-2.941771
O	0.584247	-1.292114	-3.127166
C	-0.392176	2.339177	-0.771750
C	-0.754197	1.205785	0.200318
O	-0.258978	3.477406	-0.405171
N	0.041123	0.001033	-0.019407
H	-1.790033	0.934907	-0.027000
C	-0.702261	1.695952	1.649235
H	-0.432206	-0.882145	0.072801
H	-0.735658	0.824607	2.304845
H	0.227336	2.229055	1.835746
O	1.804188	0.521649	-2.895213
H	1.677219	1.422159	-2.544945
H	-0.983545	0.987299	-3.778596
S	-2.123668	2.703628	2.117895
H	-1.739411	3.814012	1.481741
C	1.401649	0.002783	-0.008321
O	2.051546	1.029127	0.009018
C	2.036060	-1.380883	-0.094105
H	2.034426	-1.811478	0.909909
H	1.391161	-2.022427	-0.701988
C	3.466428	-1.319319	-0.643825
H	4.187581	-1.339868	0.171563
H	3.623591	-0.373125	-1.162327
C	3.815728	-2.467312	-1.586387
H	4.890131	-2.460800	-1.783917
N	3.129306	-2.357657	-2.917758
H	3.057378	-3.299373	-3.317724
H	2.149646	-1.978610	-2.878938
C	3.468908	-3.856703	-1.060910
O	2.892249	-4.673097	-1.730282
O	3.900445	-4.034939	0.179895
H	3.704836	-4.942357	0.456471
H	3.647003	-1.749310	-3.548485

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	1.443576
N1	C7	1.392426
N1	H2	1.009168
C3	C5	1.521254
C3	H18	1.092975
C3	H4	1.087979
C5	O16	1.327460
C5	O6	1.214732
C7	C8	1.536409
C7	O9	1.203199
C8	C12	1.530464
C8	N10	1.460219
C8	H11	1.094534
N10	C21	1.360572
N10	H13	1.006253
C12	S19	1.804287
C12	H14	1.090955
C12	H15	1.087720
O16	H17	0.974539
S19	H20	1.336150
C21	C23	1.524588
C21	O22	1.214927
C23	C26	1.533602
C23	H25	1.094073
C23	H24	1.092455
C26	C29	1.525884
C26	H28	1.090334
C26	H27	1.088734
C29	C34	1.525391
C29	N31	1.501915
C29	H30	1.092430
N31	H33	1.051150
N31	H32	1.025659
N31	H38	1.017798
C34	O36	1.325741
C34	O35	1.202952
O36	H37	0.968589

Total SCF energy

	Value	Units
Total Energy	-1406.22939638	Eh
Nuclear Repulsion	1882.11284536	Eh
Electronic Energy	-3288.34224174	Eh
One Electron Energy	-5647.67130512	Eh
Two Electron Energy	2359.32906338	Eh
Potential Energy	-2806.87017028	Eh
Kinetic Energy	1400.64077390	Eh
Virial Ratio	2.00399005
Dispersion correction	-0.083530464	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.44312	-2.24996	2.19315
y	-4.93563	1.71522	-3.22041
z	-3.12797	0.57052	-2.55746
μ [Debye]			11.84641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22939638	Eh
Final Single Point Energy	-1406.3182178
Nuclear Repulsion	1882.11284536	Eh
Zero point vibrational energy	0.31062233	Eh
Dispersion correction	-0.083530464	Eh


Total enthalpy	-1405.9837802	Eh
Final Gibbs free energy	-1406.04880221	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License