/GSH GSH-H_cc_196_OptFreq

Title:	/GSH GSH-H_cc_196_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303311
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_196_OptFreq
N	-1.397734	-2.252569	1.699135
H	-1.437992	-3.144291	2.168173
C	-1.803052	-1.101874	2.453748
H	-1.539351	-0.189207	1.918415
C	-1.084930	-1.063944	3.799299
O	-0.215813	-1.845704	4.114171
C	-0.860361	-2.322214	0.448092
C	-0.893670	-1.062966	-0.433676
O	-0.398635	-3.379489	0.055328
N	0.029260	-0.026142	0.032889
H	-1.894113	-0.639155	-0.318833
C	-0.730667	-1.423019	-1.910418
H	-0.296713	0.917653	-0.123486
H	-0.691355	-0.495671	-2.483182
H	0.193843	-1.966818	-2.091932
O	-1.453927	-0.117610	4.646606
H	-2.165002	0.435040	4.301158
H	-2.883834	-1.089153	2.635274
S	-2.135351	-2.353950	-2.559624
H	-1.782796	-3.538254	-2.049939
C	1.417932	-0.053428	0.018881
O	2.041612	0.982100	0.034408
C	2.106305	-1.398703	0.143403
H	1.569004	-2.187026	-0.377846
H	3.093609	-1.308248	-0.300446
C	2.207306	-1.720833	1.644534
H	1.334157	-1.312415	2.156218
H	3.084681	-1.229360	2.072546
C	2.230454	-3.217199	1.948288
H	1.416319	-3.713233	1.412741
N	1.961650	-3.410993	3.417277
H	2.710853	-3.006602	3.979625
H	1.075629	-2.931584	3.674934
C	3.534306	-3.888730	1.542063
O	4.015818	-3.770065	0.458480
O	4.054030	-4.624115	2.545708
H	4.870260	-5.040619	2.232566
H	1.911467	-4.399437	3.660288

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	1.434511
N1	C7	1.363352
N1	H2	1.008358
C3	C5	1.525662
C3	H18	1.095994
C3	H4	1.090450
C5	O16	1.322738
C5	O6	1.210643
C7	C8	1.537638
C7	O9	1.218723
C8	C12	1.528717
C8	N10	1.464407
C8	H11	1.092562
N10	C21	1.389011
N10	H13	1.010673
C12	S19	1.805890
C12	H14	1.090678
C12	H15	1.087834
O16	H17	0.964564
S19	H20	1.336656
C21	C23	1.516288
C21	O22	1.208940
C23	C26	1.538624
C23	H24	1.087127
C23	H25	1.086257
C26	C29	1.527060
C26	H28	1.092944
C26	H27	1.091336
C29	C34	1.521842
C29	N31	1.505902
C29	H30	1.093470
N31	H33	1.039833
N31	H32	1.020330
N31	H38	1.019114
C34	O36	1.348409
C34	O35	1.191674
O36	H37	0.968383

Total SCF energy

	Value	Units
Total Energy	-1406.21154949	Eh
Nuclear Repulsion	1883.92163587	Eh
Electronic Energy	-3290.13318536	Eh
One Electron Energy	-5650.80006100	Eh
Two Electron Energy	2360.66687563	Eh
Potential Energy	-2806.84466191	Eh
Kinetic Energy	1400.63311242	Eh
Virial Ratio	2.00398280
Dispersion correction	-0.082185915	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06920	-0.20455	-0.27375
y	0.26052	-1.40431	-1.14380
z	3.84135	-0.02657	3.81478
μ [Debye]			10.14675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21154949	Eh
Final Single Point Energy	-1406.29907426
Nuclear Repulsion	1883.92163587	Eh
Zero point vibrational energy	0.31088446	Eh
Dispersion correction	-0.082185915	Eh


Total enthalpy	-1405.96374488	Eh
Final Gibbs free energy	-1406.02999492	Eh

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