/GSH GSH-H_cc_204_OptFreq

Title:	/GSH GSH-H_cc_204_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303303
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_204_OptFreq
N	-1.255054	-2.227291	1.722689
H	-1.323599	-3.116854	2.192694
C	-1.649090	-1.063359	2.464924
H	-1.334632	-0.162226	1.935712
C	-0.971986	-1.048122	3.830170
O	-0.132775	-1.852346	4.169799
C	-0.816199	-2.328452	0.432328
C	-0.865263	-1.076305	-0.455621
O	-0.436420	-3.406029	0.013300
N	0.032632	-0.019682	0.004571
H	-1.873170	-0.667356	-0.335533
C	-0.693348	-1.439421	-1.932394
H	-0.283275	0.908143	-0.244464
H	0.318417	-1.792951	-2.125750
H	-1.366831	-2.247620	-2.209584
O	-1.341430	-0.094058	4.668238
H	-2.023119	0.480848	4.300616
H	-2.733905	-1.012653	2.615792
S	-0.948997	-0.006047	-3.005868
H	-2.286204	-0.057146	-3.021542
C	1.421990	-0.056078	0.008130
O	2.053743	0.973901	0.026390
C	2.107752	-1.403962	0.136286
H	1.564874	-2.198026	-0.370464
H	3.086191	-1.317804	-0.328143
C	2.242956	-1.719616	1.635933
H	1.390986	-1.296764	2.170293
H	3.139288	-1.241342	2.038605
C	2.252584	-3.216889	1.939862
H	1.420868	-3.704364	1.423983
N	2.019863	-3.408728	3.414462
H	2.787529	-3.011898	3.956888
H	1.143551	-2.921634	3.694555
C	3.538826	-3.901059	1.498450
O	3.972962	-3.814128	0.392122
O	4.104510	-4.602626	2.501329
H	4.909628	-5.024328	2.167064
H	1.966622	-4.396557	3.659227

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	1.435589
N1	C7	1.366696
N1	H2	1.008427
C3	C5	1.524007
C3	H18	1.096429
C3	H4	1.091325
C5	O16	1.322530
C5	O6	1.210950
C7	C8	1.535817
C7	O9	1.216959
C8	C12	1.530447
C8	N10	1.460974
C8	H11	1.094320
N10	C21	1.389839
N10	H13	1.011274
C12	S19	1.808940
C12	H14	1.089054
C12	H15	1.087933
O16	H17	0.964553
S19	H20	1.338275
C21	C23	1.517724
C21	O22	1.208430
C23	C26	1.538460
C23	H24	1.087221
C23	H25	1.086490
C26	C29	1.527839
C26	H28	1.092841
C26	H27	1.090962
C29	C34	1.522285
C29	N31	1.505127
C29	H30	1.093396
N31	H33	1.040978
N31	H32	1.020300
N31	H38	1.019093
C34	O36	1.348318
C34	O35	1.191634
O36	H37	0.968391

Total SCF energy

	Value	Units
Total Energy	-1406.20966936	Eh
Nuclear Repulsion	1881.71136031	Eh
Electronic Energy	-3287.92102968	Eh
One Electron Energy	-5646.51698304	Eh
Two Electron Energy	2358.59595337	Eh
Potential Energy	-2806.83962576	Eh
Kinetic Energy	1400.62995640	Eh
Virial Ratio	2.00398372
Dispersion correction	-0.082358996	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85759	1.89572	-0.96187
y	-2.12314	0.35432	-1.76882
z	3.94766	-0.19641	3.75125
μ [Debye]			10.82155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20966936	Eh
Final Single Point Energy	-1406.29773738
Nuclear Repulsion	1881.71136031	Eh
Zero point vibrational energy	0.31058177	Eh
Dispersion correction	-0.082358996	Eh


Total enthalpy	-1405.96206452	Eh
Final Gibbs free energy	-1406.02862156	Eh

Report data

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