/GSH GSH-H_ct_260_OptFreq

Title:	/GSH GSH-H_ct_260_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302881
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_260_OptFreq
N	-1.921342	-1.823222	-2.553807
H	-2.652660	-2.242211	-1.993845
C	-2.018474	-1.822577	-3.999081
H	-1.106667	-2.206857	-4.453050
C	-2.271256	-0.448017	-4.601983
O	-1.949376	-0.150421	-5.715281
C	-0.941565	-1.156043	-1.948060
C	-0.931689	-1.125787	-0.401344
O	-0.053664	-0.590464	-2.591298
N	-0.078868	-0.049181	0.054002
H	-0.511586	-2.076908	-0.064699
C	-2.322295	-0.952187	0.229780
H	-0.491591	0.873983	0.035511
H	-2.186781	-0.592476	1.247944
H	-2.903559	-0.220710	-0.332981
O	-2.931847	0.374392	-3.763786
H	-3.094035	1.196734	-4.245568
H	-2.845127	-2.471004	-4.291259
S	-3.197268	-2.543385	0.269604
H	-4.423903	-2.049042	0.467784
C	1.274573	-0.000929	-0.049090
O	1.854287	1.079563	-0.083681
C	2.083799	-1.284274	-0.075438
H	2.888319	-1.114660	0.642555
H	1.513879	-2.143918	0.274028
C	2.698969	-1.622021	-1.443864
H	1.942963	-2.018853	-2.123199
H	3.438762	-2.407620	-1.294413
C	3.412835	-0.456471	-2.131057
H	4.070380	0.052746	-1.423520
N	2.454814	0.563065	-2.666580
H	2.795779	0.874946	-3.582203
H	2.364831	1.329496	-1.994929
C	4.262732	-0.889683	-3.323208
O	4.167950	-0.370731	-4.404613
O	5.111262	-1.858761	-3.006682
H	5.650411	-2.069758	-3.782760
H	1.503529	0.158238	-2.767681

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	1.448534
N1	C7	1.331172
N1	H2	1.011897
C3	C5	1.522105
C3	H18	1.090496
C3	H4	1.088646
C5	O16	1.347335
C5	O6	1.196496
C7	C8	1.547043
C7	O9	1.233695
C8	C12	1.536958
C8	N10	1.446971
C8	H11	1.092908
N10	C21	1.358219
N10	H13	1.011392
C12	S19	1.816336
C12	H15	1.090700
C12	H14	1.088308
O16	H17	0.966781
S19	H20	1.337267
C21	C23	1.517404
C21	O22	1.226673
C23	C26	1.537887
C23	H24	1.091575
C23	H25	1.089001
C26	C29	1.529819
C26	H27	1.091108
C26	H28	1.089401
C29	C34	1.526834
C29	N31	1.498013
C29	H30	1.091914
N31	H38	1.038773
N31	H32	1.025618
N31	H33	1.023049
C34	O36	1.326388
C34	O35	1.203217
O36	H37	0.968245

Total SCF energy

	Value	Units
Total Energy	-1406.24847205	Eh
Nuclear Repulsion	1833.66381422	Eh
Electronic Energy	-3239.91228627	Eh
One Electron Energy	-5550.78525671	Eh
Two Electron Energy	2310.87297044	Eh
Potential Energy	-2806.91723457	Eh
Kinetic Energy	1400.66876252	Eh
Virial Ratio	2.00398360
Dispersion correction	-0.080286348	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80683	-1.13681	0.67002
y	-1.79690	1.43269	-0.36421
z	5.92606	-5.01250	0.91356
μ [Debye]			3.02482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24847205	Eh
Final Single Point Energy	-1406.33390546
Nuclear Repulsion	1833.66381422	Eh
Zero point vibrational energy	0.31139518	Eh
Dispersion correction	-0.080286348	Eh


Total enthalpy	-1405.99796572	Eh
Final Gibbs free energy	-1406.0638182	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License