/GSH GSH-H_cc_150_OptFreq

Title:	/GSH GSH-H_cc_150_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303356
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_cc_150_OptFreq
N	-0.686867	-1.324602	-2.665183
H	-0.494433	-1.944560	-3.436392
C	-1.023293	0.034945	-2.972455
H	-1.563179	0.072829	-3.922077
C	0.177472	0.956913	-3.114237
O	1.332301	0.602432	-3.152831
C	-0.595005	-1.944024	-1.453908
C	-0.841869	-1.157430	-0.149581
O	-0.275923	-3.112106	-1.376279
N	0.016931	0.018951	-0.050341
H	-0.574501	-1.873508	0.626951
C	-2.296136	-0.754453	0.098413
H	-0.411183	0.933310	-0.025838
H	-2.380839	-0.423440	1.133819
H	-2.601033	0.068983	-0.547296
O	-0.215470	2.223858	-3.211830
H	0.553621	2.792495	-3.351401
H	-1.699655	0.468192	-2.240815
S	-3.359698	-2.193150	-0.192644
H	-4.500391	-1.577105	0.135582
C	1.362191	0.030484	-0.016878
O	1.968541	1.108299	-0.025600
C	2.113195	-1.286764	0.036644
H	2.814260	-1.195863	0.870092
H	1.447697	-2.116952	0.258200
C	2.873860	-1.637526	-1.253389
H	2.217594	-1.560119	-2.122157
H	3.180849	-2.680193	-1.181414
C	4.146463	-0.823981	-1.499357
H	4.778633	-0.841540	-0.608182
N	3.838539	0.602656	-1.798675
H	3.222322	0.666331	-2.616463
H	3.286532	1.002561	-0.995704
C	4.963754	-1.348586	-2.674265
O	5.251761	-0.664177	-3.618725
O	5.312603	-2.619266	-2.501914
H	5.840234	-2.905601	-3.261361
H	4.686689	1.127962	-1.999301

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	1.433864
N1	C7	1.363565
N1	H2	1.008039
C3	C5	1.520514
C3	H4	1.093021
C3	H18	1.086492
C5	O16	1.330067
C5	O6	1.208626
C7	C8	1.543030
C7	O9	1.213365
C8	C12	1.529308
C8	N10	1.459883
C8	H11	1.089612
N10	C21	1.345726
N10	H13	1.009918
C12	S19	1.812658
C12	H14	1.090326
C12	H15	1.089931
O16	H17	0.966607
S19	H20	1.337320
C21	C23	1.517239
C21	O22	1.236698
C23	C26	1.538126
C23	H24	1.092882
C23	H25	1.086824
C26	C29	1.530318
C26	H27	1.091529
C26	H28	1.089301
C29	C34	1.524331
C29	N31	1.489866
C29	H30	1.092767
N31	H33	1.053280
N31	H32	1.025941
N31	H38	1.017623
C34	O36	1.328920
C34	O35	1.201403
O36	H37	0.968061

Total SCF energy

	Value	Units
Total Energy	-1406.23959649	Eh
Nuclear Repulsion	1891.59686166	Eh
Electronic Energy	-3297.83645815	Eh
One Electron Energy	-5666.49179906	Eh
Two Electron Energy	2368.65534091	Eh
Potential Energy	-2806.89490596	Eh
Kinetic Energy	1400.65530947	Eh
Virial Ratio	2.00398691
Dispersion correction	-0.083023208	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54991	0.94345	1.49336
y	3.02510	-1.18361	1.84149
z	3.85468	-4.06371	-0.20903
μ [Debye]			6.04976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23959649	Eh
Final Single Point Energy	-1406.32697338
Nuclear Repulsion	1891.59686166	Eh
Zero point vibrational energy	0.31081629	Eh
Dispersion correction	-0.083023208	Eh


Total enthalpy	-1405.99213933	Eh
Final Gibbs free energy	-1406.05809357	Eh

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