/GSH GSH-H_ct_146_OptFreq

Title:	/GSH GSH-H_ct_146_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302987
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_146_OptFreq
N	-3.320000	-1.178078	0.032742
H	-3.124712	-2.107583	-0.294276
C	-4.685323	-0.822092	0.345992
H	-4.849829	0.233564	0.135027
C	-5.095536	-1.050047	1.793520
O	-6.139083	-0.676680	2.243347
C	-2.302939	-0.405744	0.474757
C	-0.899330	-1.015981	0.358096
O	-2.467573	0.684641	0.986938
N	-0.000907	0.108570	0.258994
H	-0.852428	-1.631841	-0.545466
C	-0.720004	-1.952494	1.592588
H	-0.438895	0.998173	0.467871
H	-1.696477	-2.333367	1.891182
H	-0.113688	-2.820924	1.334217
O	-4.177686	-1.736725	2.509550
H	-4.535983	-1.823191	3.403164
H	-5.365146	-1.396601	-0.283237
S	0.098224	-1.213458	3.018171
H	-0.681970	-0.130096	3.119742
C	1.351313	0.138093	0.276744
O	1.971568	1.178870	0.392228
C	2.119851	-1.168649	0.090843
H	1.539412	-2.042254	0.379833
H	2.345520	-1.261270	-0.973305
C	3.394275	-1.058335	0.921957
H	3.097533	-0.919189	1.966781
H	3.938183	-0.161957	0.614569
C	4.318790	-2.274110	0.858158
H	3.812517	-3.188516	1.167039
N	5.479207	-2.026286	1.793605
H	6.244030	-1.655617	1.203907
H	5.234173	-1.351500	2.518392
C	4.982248	-2.459775	-0.505168
O	6.118689	-2.108822	-0.698666
O	4.177590	-3.014791	-1.393033
H	4.636948	-3.082346	-2.244215
H	5.817129	-2.879204	2.238494

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	1.445323
N1	C7	1.351403
N1	H2	1.004519
C3	C5	1.521702
C3	H18	1.090022
C3	H4	1.089026
C5	O16	1.351545
C5	O6	1.196134
C7	C8	1.534965
C7	O9	1.215884
C8	C12	1.559867
C8	N10	1.442775
C8	H11	1.094490
N10	C21	1.352659
N10	H13	1.013339
C12	S19	1.802209
C12	H15	1.090204
C12	H14	1.089827
O16	H17	0.966643
S19	H20	1.338915
C21	C23	1.527346
C21	O22	1.217074
C23	C26	1.525476
C23	H25	1.091749
C23	H24	1.087939
C26	C29	1.528695
C26	H27	1.095023
C26	H28	1.092619
C29	C34	1.527516
C29	N31	1.510975
C29	H30	1.089889
N31	H32	1.034453
N31	H33	1.020144
N31	H38	1.019601
C34	O36	1.320538
C34	O35	1.205034
O36	H37	0.969579

Total SCF energy

	Value	Units
Total Energy	-1406.20899161	Eh
Nuclear Repulsion	1762.98748178	Eh
Electronic Energy	-3169.19647338	Eh
One Electron Energy	-5411.32474055	Eh
Two Electron Energy	2242.12826717	Eh
Potential Energy	-2806.82842542	Eh
Kinetic Energy	1400.61943381	Eh
Virial Ratio	2.00399078
Dispersion correction	-0.077798946	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.23808	-3.93537	6.30270
y	-6.89251	2.75823	-4.13427
z	-0.39370	0.26597	-0.12773
μ [Debye]			19.16195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20899161	Eh
Final Single Point Energy	-1406.29186337
Nuclear Repulsion	1762.98748178	Eh
Zero point vibrational energy	0.30975966	Eh
Dispersion correction	-0.077798946	Eh


Total enthalpy	-1405.95644527	Eh
Final Gibbs free energy	-1406.02383752	Eh

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