/GSH GSH-H_cc_324_OptFreq

Title:	/GSH GSH-H_cc_324_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303186
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_324_OptFreq
N	-0.746274	-2.030023	-2.303093
H	-0.447513	-2.847785	-2.812959
C	-1.161434	-0.872372	-3.077497
H	-1.105066	-1.155732	-4.129364
C	-0.301460	0.373398	-2.908665
O	-0.764273	1.469990	-2.769304
C	-0.713332	-2.186654	-0.975731
C	-1.038312	-1.044991	-0.008377
O	-0.354459	-3.272925	-0.494929
N	-0.063223	0.034167	-0.049939
H	-1.038316	-1.530280	0.966756
C	-2.441230	-0.448573	-0.168988
H	-0.437858	0.972106	-0.019179
H	-2.644482	0.149686	0.720868
H	-2.509774	0.226080	-1.020012
O	1.010163	0.104922	-2.982781
H	1.487182	0.942780	-2.893411
H	-2.193152	-0.595175	-2.875523
S	-3.739059	-1.699959	-0.205666
H	-3.559317	-2.099177	-1.470329
C	1.300792	0.021210	0.114251
O	1.896390	1.061696	0.299677
C	2.084693	-1.280638	-0.009558
H	1.540910	-2.071125	-0.513614
H	2.919421	-1.020330	-0.660745
C	2.695058	-1.781500	1.303261
H	3.263530	-0.976022	1.769533
H	3.408901	-2.575199	1.070308
C	1.733334	-2.312583	2.367621
H	2.329813	-2.718243	3.189259
N	0.851982	-3.426943	1.884335
H	0.376702	-3.265969	0.938173
H	1.374814	-4.297383	1.810793
C	0.815896	-1.272974	3.003725
O	-0.365915	-1.455320	3.153066
O	1.493606	-0.209524	3.398091
H	0.894120	0.423500	3.819071
H	0.088811	-3.553228	2.553936

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	1.453346
N1	C7	1.336977
N1	H2	1.008938
C3	C5	1.523155
C3	H4	1.090823
C3	H18	1.087232
C5	O16	1.340868
C5	O6	1.198387
C7	C8	1.531268
C7	O9	1.240945
C8	C12	1.532870
C8	N10	1.455029
C8	H11	1.089215
N10	C21	1.373923
N10	H13	1.010459
C12	S19	1.803239
C12	H14	1.091361
C12	H15	1.088162
O16	H17	0.968267
S19	H20	1.338303
C21	C23	1.524676
C21	O22	1.213149
C23	C26	1.531960
C23	H25	1.090218
C23	H24	1.083809
C26	C29	1.529648
C26	H28	1.092610
C26	H27	1.090580
C29	C34	1.525486
C29	N31	1.500715
C29	H30	1.093360
N31	H32	1.070993
N31	H38	1.023105
N31	H33	1.018051
C34	O36	1.321265
C34	O35	1.205085
O36	H37	0.968157

Total SCF energy

	Value	Units
Total Energy	-1406.21577682	Eh
Nuclear Repulsion	1971.68789455	Eh
Electronic Energy	-3377.90367137	Eh
One Electron Energy	-5825.99740384	Eh
Two Electron Energy	2448.09373247	Eh
Potential Energy	-2806.84849122	Eh
Kinetic Energy	1400.63271440	Eh
Virial Ratio	2.00398610
Dispersion correction	-0.086238117	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.49153	-4.03083	1.46070
y	-6.61431	3.83705	-2.77726
z	0.83417	0.26420	1.09836
μ [Debye]			8.45057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21577682	Eh
Final Single Point Energy	-1406.3073378
Nuclear Repulsion	1971.68789455	Eh
Zero point vibrational energy	0.31107006	Eh
Dispersion correction	-0.086238117	Eh


Total enthalpy	-1405.9727433	Eh
Final Gibbs free energy	-1406.03796489	Eh

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