/GSH GSH-H_tc_226_OptFreq

Title:	/GSH GSH-H_tc_226_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302623
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_226_OptFreq
N	-0.757288	1.295679	2.561222
H	-0.781431	1.967625	3.318051
C	-1.522035	0.097886	2.845602
H	-2.601497	0.239588	2.737005
C	-1.282485	-0.377314	4.258675
O	-0.447871	0.053420	5.029590
C	-0.810110	1.984745	1.357125
C	-0.751700	1.252170	-0.000209
O	-0.816623	3.193148	1.346304
N	-0.015808	0.005320	0.009819
H	-0.184130	1.963346	-0.601042
C	-2.116518	1.109347	-0.676423
H	-0.525437	-0.862580	-0.036679
H	-2.656665	2.047631	-0.563273
H	-1.954632	0.925097	-1.736850
O	-2.131320	-1.339013	4.588312
H	-1.944837	-1.621957	5.494374
H	-1.235610	-0.723587	2.190171
S	-3.093436	-0.273362	-0.006868
H	-3.795049	-0.523894	-1.115507
C	1.333898	0.022553	0.056308
O	1.968839	1.068895	0.073462
C	2.037347	-1.322721	0.131079
H	1.359847	-2.087112	0.503747
H	2.332141	-1.599672	-0.883309
C	3.305122	-1.257321	1.008552
H	4.143211	-0.903609	0.403338
H	3.540511	-2.267566	1.354746
C	3.163585	-0.311966	2.192587
H	3.021116	0.705807	1.827558
N	4.426691	-0.271941	3.024548
H	4.711658	-1.205263	3.326013
H	5.196121	0.139588	2.495324
C	1.999435	-0.604520	3.135399
O	1.153981	-1.423403	2.901795
O	2.053784	0.191163	4.195539
H	1.170788	0.178697	4.654322
H	4.253671	0.297054	3.858799

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	1.449282
N1	C7	1.388327
N1	H2	1.012366
C3	C5	1.509958
C3	H4	1.094126
C3	H18	1.089241
C5	O16	1.324404
C5	O6	1.215081
C7	C8	1.543513
C7	O9	1.208469
C8	C12	1.529834
C8	N10	1.447851
C8	H11	1.090370
N10	C21	1.350616
N10	H13	1.007539
C12	S19	1.820592
C12	H14	1.088549
C12	H15	1.088421
O16	H17	0.967358
S19	H20	1.335705
C21	C23	1.519932
C21	O22	1.224041
C23	C26	1.543208
C23	H25	1.092057
C23	H24	1.087282
C26	C29	1.521732
C26	H28	1.093551
C26	H27	1.092607
C29	C34	1.526345
C29	N31	1.513010
C29	H30	1.090599
N31	H38	1.024532
N31	H32	1.021361
N31	H33	1.020518
C34	O36	1.326636
C34	O35	1.199972
O36	H37	0.995148

Total SCF energy

	Value	Units
Total Energy	-1406.21407517	Eh
Nuclear Repulsion	1940.00445944	Eh
Electronic Energy	-3346.21853462	Eh
One Electron Energy	-5764.89172893	Eh
Two Electron Energy	2418.67319432	Eh
Potential Energy	-2806.85392150	Eh
Kinetic Energy	1400.63984633	Eh
Virial Ratio	2.00397977
Dispersion correction	-0.083140944	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.07165	-5.73966	4.33199
y	-5.13871	2.71217	-2.42653
z	-5.38547	6.46748	1.08200
μ [Debye]			12.91697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21407517	Eh
Final Single Point Energy	-1406.30283017
Nuclear Repulsion	1940.00445944	Eh
Zero point vibrational energy	0.31088045	Eh
Dispersion correction	-0.083140944	Eh


Total enthalpy	-1405.96763025	Eh
Final Gibbs free energy	-1406.03317959	Eh

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