/GSH GSH-H_ct_191_OptFreq

Title:	/GSH GSH-H_ct_191_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302945
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_191_OptFreq
N	-1.337309	-2.570702	2.342473
H	-2.069291	-2.937236	1.744985
C	-1.164778	-3.154294	3.669953
H	-1.675613	-4.112795	3.691520
C	-1.749412	-2.289442	4.794429
O	-2.571900	-2.697915	5.554835
C	-0.569191	-1.601574	1.859665
C	-0.887960	-1.129124	0.422818
O	0.337286	-1.079694	2.530695
N	-0.031799	-0.024411	0.038624
H	-1.893983	-0.706682	0.472085
C	-0.928076	-2.254577	-0.633267
H	-0.443690	0.896042	0.078268
H	-0.850499	-1.795406	-1.617186
H	-0.089068	-2.941260	-0.525722
O	-1.255263	-1.041071	4.869096
H	-0.565506	-0.915820	4.200766
H	-0.100377	-3.313372	3.856064
S	-2.401995	-3.302298	-0.574151
H	-3.280500	-2.372980	-0.971676
C	1.322970	0.022251	0.052000
O	1.899369	1.104703	0.079981
C	2.121864	-1.270573	-0.009260
H	1.615953	-2.084092	0.507551
H	2.178796	-1.548906	-1.065286
C	3.540384	-1.094965	0.532636
H	4.016907	-0.241570	0.047288
H	4.130843	-1.978499	0.292816
C	3.595315	-0.921354	2.050684
H	3.156950	-1.791484	2.545223
N	2.826058	0.276502	2.515033
H	3.311176	0.681397	3.322565
H	2.766426	0.969299	1.752828
C	5.009767	-0.744906	2.597230
O	5.296603	0.144967	3.353766
O	5.832643	-1.687752	2.161252
H	6.707590	-1.550623	2.553464
H	1.858430	0.002076	2.732373

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	1.460325
N1	C7	1.327523
N1	H2	1.013478
C3	C5	1.534344
C3	H18	1.092196
C3	H4	1.086343
C5	O16	1.344689
C5	O6	1.192289
C7	C8	1.545753
C7	O9	1.242715
C8	C12	1.543881
C8	N10	1.449485
C8	H11	1.092230
N10	C21	1.355638
N10	H13	1.009188
C12	S19	1.809323
C12	H15	1.089511
C12	H14	1.088555
O16	H17	0.968565
S19	H20	1.339190
C21	C23	1.520979
C21	O22	1.226671
C23	C26	1.528623
C23	H25	1.093573
C23	H24	1.088509
C26	C29	1.528930
C26	H27	1.091293
C26	H28	1.089398
C29	C34	1.526604
C29	N31	1.497410
C29	H30	1.092639
N31	H33	1.031736
N31	H38	1.029004
N31	H32	1.025372
C34	O36	1.325202
C34	O35	1.202703
O36	H37	0.968590

Total SCF energy

	Value	Units
Total Energy	-1406.23718673	Eh
Nuclear Repulsion	1842.28648280	Eh
Electronic Energy	-3248.52366952	Eh
One Electron Energy	-5566.55308534	Eh
Two Electron Energy	2318.02941582	Eh
Potential Energy	-2806.88663348	Eh
Kinetic Energy	1400.64944675	Eh
Virial Ratio	2.00398939
Dispersion correction	-0.081155464	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.70869	-2.57683	2.13186
y	-0.93786	0.76186	-0.17600
z	-8.05715	6.01038	-2.04677
μ [Debye]			7.52521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23718673	Eh
Final Single Point Energy	-1406.32384178
Nuclear Repulsion	1842.2864828	Eh
Zero point vibrational energy	0.31182555	Eh
Dispersion correction	-0.081155464	Eh


Total enthalpy	-1405.98816226	Eh
Final Gibbs free energy	-1406.05339632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License