/GSH GSH-H_ct_259_OptFreq

Title:	/GSH GSH-H_ct_259_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302882
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_259_OptFreq
N	-1.051463	-3.465875	-0.002675
H	-1.550976	-3.489423	-0.884369
C	-0.876792	-4.700154	0.749601
H	-1.395313	-4.650451	1.709139
C	0.620768	-4.895330	0.949652
O	1.309726	-5.560787	0.200683
C	-0.803240	-2.272761	0.571458
C	-0.991893	-1.013275	-0.285265
O	-0.420692	-2.182388	1.734895
N	0.034950	-0.026216	-0.001945
H	-1.924829	-0.582114	0.092402
C	-1.137960	-1.189318	-1.809257
H	-0.275666	0.930604	-0.087859
H	-1.165576	-0.192794	-2.247384
H	-0.263733	-1.689942	-2.227123
O	1.180148	-4.207300	1.934405
H	0.543016	-3.511351	2.236567
H	-1.260443	-5.529515	0.161828
S	-2.561867	-2.134752	-2.409103
H	-3.509642	-1.453806	-1.752086
C	1.406077	-0.087265	-0.134842
O	2.034298	0.930887	-0.322818
C	2.167232	-1.398742	0.071446
H	3.170133	-1.043928	0.319308
H	1.767073	-1.917746	0.939867
C	2.242913	-2.323039	-1.153229
H	2.319696	-1.732018	-2.067433
H	1.359882	-2.957778	-1.238124
C	3.487214	-3.215204	-1.146707
H	3.443529	-3.910006	-1.987544
N	3.575910	-4.058284	0.091367
H	3.503214	-3.487131	0.933603
H	2.794235	-4.762038	0.131045
C	4.752918	-2.378599	-1.333206
O	4.872947	-1.591894	-2.219408
O	5.686394	-2.655054	-0.403536
H	6.469360	-2.113142	-0.580353
H	4.472957	-4.540138	0.134757

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	1.455979
N1	C7	1.347132
N1	H2	1.013633
C3	C5	1.523417
C3	H4	1.091809
C3	H18	1.086510
C5	O16	1.325153
C5	O6	1.215916
C7	C8	1.534884
C7	O9	1.228046
C8	C12	1.541064
C8	N10	1.452227
C8	H11	1.094944
N10	C21	1.378905
N10	H13	1.009638
C12	S19	1.811401
C12	H15	1.090646
C12	H14	1.088934
O16	H17	0.990749
S19	H20	1.339267
C21	C23	1.530321
C21	O22	1.211045
C23	C26	1.536191
C23	H24	1.092309
C23	H25	1.087956
C26	C29	1.531106
C26	H27	1.091316
C26	H28	1.090800
C29	C34	1.528626
C29	N31	1.500493
C29	H30	1.091634
N31	H33	1.052549
N31	H32	1.020226
N31	H38	1.019195
C34	O36	1.346139
C34	O35	1.191078
O36	H37	0.968488

Total SCF energy

	Value	Units
Total Energy	-1406.21568714	Eh
Nuclear Repulsion	1911.74804877	Eh
Electronic Energy	-3317.96373590	Eh
One Electron Energy	-5705.57953482	Eh
Two Electron Energy	2387.61579892	Eh
Potential Energy	-2806.83032553	Eh
Kinetic Energy	1400.61463839	Eh
Virial Ratio	2.00399899
Dispersion correction	-0.084385112	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90869	1.36245	0.45375
y	-2.83545	0.57755	-2.25790
z	0.11759	0.25647	0.37406
μ [Debye]			5.93058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21568714	Eh
Final Single Point Energy	-1406.30599137
Nuclear Repulsion	1911.74804877	Eh
Zero point vibrational energy	0.31133197	Eh
Dispersion correction	-0.084385112	Eh


Total enthalpy	-1405.97138543	Eh
Final Gibbs free energy	-1406.03605095	Eh

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