/GSH GSH-H_cc_049_OptFreq

Title:	/GSH GSH-H_cc_049_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303456
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_049_OptFreq
N	-3.290858	-1.338550	-0.352415
H	-4.204176	-0.913560	-0.382645
C	-3.110135	-2.604882	-1.041856
H	-4.057315	-2.859027	-1.515971
C	-2.718722	-3.744146	-0.110667
O	-1.628061	-4.253889	-0.092710
C	-2.308900	-0.494563	0.058950
C	-0.904816	-1.089374	0.246321
O	-2.517669	0.667721	0.337588
N	0.003460	0.035498	0.110225
H	-0.701629	-1.831461	-0.525049
C	-0.837205	-1.794452	1.630346
H	-0.450722	0.941578	0.186486
H	-1.843407	-2.068947	1.944457
H	-0.256481	-2.710997	1.554006
O	-3.724371	-4.098828	0.695453
H	-3.424703	-4.827251	1.256487
H	-2.349991	-2.536156	-1.819789
S	-0.105966	-0.688378	2.868890
H	-0.286008	-1.520947	3.900368
C	1.331099	0.024229	0.108506
O	1.957227	1.101863	0.115771
C	2.072160	-1.295463	0.060736
H	1.412083	-2.117747	0.323078
H	2.359493	-1.457776	-0.983843
C	3.297510	-1.338169	0.988430
H	3.535645	-2.381346	1.193938
H	3.047369	-0.879586	1.947435
C	4.583188	-0.704159	0.445244
H	5.397247	-0.910561	1.143044
N	4.463972	0.771163	0.269065
H	3.385855	1.012420	0.165403
H	4.845866	1.283901	1.058138
C	5.006258	-1.264871	-0.908994
O	5.262753	-0.564743	-1.852318
O	5.063685	-2.592155	-0.897756
H	5.373344	-2.899768	-1.762037
H	4.957298	1.038948	-0.587573

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	1.453130
N1	C7	1.358594
N1	H2	1.007810
C3	C5	1.522577
C3	H18	1.089827
C3	H4	1.089277
C5	O16	1.336772
C5	O6	1.204036
C7	C8	1.536346
C7	O9	1.213313
C8	C12	1.554745
C8	N10	1.452179
C8	H11	1.089491
N10	C21	1.327688
N10	H13	1.016404
C12	S19	1.814415
C12	H14	1.089245
C12	H15	1.087715
O16	H17	0.967037
S19	H20	1.337734
C21	C23	1.514279
C21	O22	1.246348
C23	C26	1.537505
C23	H25	1.095468
C23	H24	1.086589
C26	C29	1.532967
C26	H28	1.092044
C26	H27	1.089569
C29	C34	1.525564
C29	N31	1.490579
C29	H30	1.091888
N31	H32	1.109634
N31	H38	1.024162
N31	H33	1.015569
C34	O36	1.328573
C34	O35	1.202426
O36	H37	0.968244

Total SCF energy

	Value	Units
Total Energy	-1406.23591122	Eh
Nuclear Repulsion	1827.67281308	Eh
Electronic Energy	-3233.90872430	Eh
One Electron Energy	-5539.60500358	Eh
Two Electron Energy	2305.69627928	Eh
Potential Energy	-2806.87311111	Eh
Kinetic Energy	1400.63719988	Eh
Virial Ratio	2.00399726
Dispersion correction	-0.081115807	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.01049	-3.25591	2.75458
y	-3.10742	2.17806	-0.92936
z	1.58977	-1.60493	-0.01516
μ [Debye]			7.38946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23591122	Eh
Final Single Point Energy	-1406.32164725
Nuclear Repulsion	1827.67281308	Eh
Zero point vibrational energy	0.30976804	Eh
Dispersion correction	-0.081115807	Eh


Total enthalpy	-1405.98861239	Eh
Final Gibbs free energy	-1406.05470046	Eh

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