/GSH GSH-H_cc_221_OptFreq

Title:	/GSH GSH-H_cc_221_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303286
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_221_OptFreq
N	-1.484827	-2.915529	-1.685795
H	-1.383803	-3.265265	-2.626315
C	-1.851409	-3.883240	-0.680531
H	-2.446060	-3.440235	0.120186
C	-0.650468	-4.561414	-0.034848
O	0.483633	-4.168346	-0.121598
C	-0.836073	-1.733853	-1.493683
C	-0.916213	-1.112103	-0.086943
O	-0.271434	-1.163252	-2.408117
N	-0.027106	0.019004	0.047680
H	-0.649786	-1.873353	0.649239
C	-2.353896	-0.640542	0.201725
H	-0.456866	0.926458	-0.090744
H	-3.059310	-1.450995	0.036315
H	-2.427484	-0.343314	1.248400
O	-1.029597	-5.629028	0.669249
H	-0.249388	-6.022060	1.083935
H	-2.485090	-4.644605	-1.134374
S	-2.866953	0.814241	-0.740966
H	-2.706116	0.288813	-1.962478
C	1.308846	0.018321	-0.007741
O	1.919462	1.099732	-0.016804
C	2.026828	-1.310585	-0.020496
H	1.922756	-1.750257	0.975672
H	1.524068	-1.998453	-0.694254
C	3.516999	-1.247683	-0.368974
H	3.868941	-2.275093	-0.460268
H	4.084091	-0.799409	0.450931
C	3.902046	-0.510412	-1.662531
H	4.853891	-0.896916	-2.031979
N	4.058578	0.954810	-1.412673
H	3.908759	1.459970	-2.290265
H	3.253121	1.203650	-0.742914
C	2.891762	-0.613284	-2.805264
O	2.544649	0.350328	-3.433871
O	2.486323	-1.858199	-3.003653
H	1.736272	-1.836231	-3.618403
H	4.961588	1.187741	-1.011089

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	1.442707
N1	C7	1.361671
N1	H2	1.008513
C3	C5	1.522854
C3	H4	1.091334
C3	H18	1.089588
C5	O16	1.333901
C5	O6	1.203417
C7	C8	1.540102
C7	O9	1.216796
C8	C12	1.540335
C8	N10	1.445004
C8	H11	1.091993
N10	C21	1.337101
N10	H13	1.013572
C12	S19	1.807841
C12	H15	1.090545
C12	H14	1.087108
O16	H17	0.967039
S19	H20	1.339416
C21	C23	1.510514
C21	O22	1.241927
C23	C26	1.531667
C23	H24	1.093843
C23	H25	1.086223
C26	C29	1.537894
C26	H28	1.093063
C26	H27	1.089848
C29	C34	1.528756
C29	N31	1.494593
C29	H30	1.091735
N31	H33	1.076689
N31	H32	1.023621
N31	H38	1.015359
C34	O36	1.324218
C34	O35	1.201741
O36	H37	0.970040

Total SCF energy

	Value	Units
Total Energy	-1406.24558108	Eh
Nuclear Repulsion	1919.12213072	Eh
Electronic Energy	-3325.36771180	Eh
One Electron Energy	-5722.56470184	Eh
Two Electron Energy	2397.19699004	Eh
Potential Energy	-2806.90349917	Eh
Kinetic Energy	1400.65791809	Eh
Virial Ratio	2.00398931
Dispersion correction	-0.083131065	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.81094	-3.42609	2.38485
y	-2.36535	1.43284	-0.93250
z	4.77786	-4.09961	0.67825
μ [Debye]			6.73318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24558108	Eh
Final Single Point Energy	-1406.33493716
Nuclear Repulsion	1919.12213072	Eh
Zero point vibrational energy	0.31028571	Eh
Dispersion correction	-0.083131065	Eh


Total enthalpy	-1406.00045433	Eh
Final Gibbs free energy	-1406.06541973	Eh

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