/GSH GSH-H_tt_108_OptFreq

Title:	/GSH GSH-H_tt_108_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302371
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_tt_108_OptFreq
N	-0.066773	1.410801	-2.439801
H	-0.250540	0.422671	-2.436019
C	0.757564	1.941367	-3.511102
H	0.627013	1.335408	-4.403896
C	2.210276	1.844444	-3.057022
O	2.876319	0.844967	-3.272445
C	-0.158271	2.092544	-1.266358
C	-0.715138	1.267935	-0.092141
O	0.198669	3.253194	-1.171801
N	0.055163	0.019992	-0.007361
H	-1.742384	0.989723	-0.338038
C	-0.719982	2.067180	1.208036
H	-0.433337	-0.845262	0.146511
H	-0.934849	1.386902	2.032924
H	0.253859	2.519265	1.380210
O	2.698966	2.845182	-2.358232
H	1.972612	3.415667	-2.040852
H	0.471792	2.971252	-3.720981
S	-2.022540	3.316018	1.252037
H	-1.427742	4.183001	0.427173
C	1.410802	0.040805	-0.025905
O	2.024977	1.094850	-0.073146
C	2.126218	-1.296087	-0.109457
H	1.568953	-2.069105	0.423565
H	2.105260	-1.587453	-1.166243
C	3.560918	-1.268415	0.430701
H	3.982679	-2.275137	0.346467
H	3.544839	-1.028734	1.493970
C	4.517931	-0.266218	-0.221403
H	4.151541	0.745824	-0.056051
N	4.642647	-0.444000	-1.702188
H	4.485752	-1.411720	-1.978509
H	3.987591	0.167888	-2.257236
C	5.937973	-0.359771	0.324542
O	6.900806	-0.424335	-0.396402
O	5.969977	-0.329350	1.649194
H	6.892592	-0.348712	1.942646
H	5.616611	-0.225284	-1.947945

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	1.452142
N1	C7	1.360189
N1	H2	1.005080
C3	C5	1.525108
C3	H18	1.089210
C3	H4	1.086881
C5	O16	1.314763
C5	O6	1.220235
C7	C8	1.539112
C7	O9	1.217972
C8	C12	1.526197
C8	N10	1.468984
C8	H11	1.092292
N10	C21	1.355926
N10	H13	1.005472
C12	S19	1.805046
C12	H14	1.090590
C12	H15	1.087378
O16	H17	0.976613
S19	H20	1.336355
C21	C23	1.518579
C21	O22	1.220841
C23	C26	1.533265
C23	H25	1.096417
C23	H24	1.091885
C26	C29	1.531507
C26	H27	1.094745
C26	H28	1.090067
C29	C34	1.524246
C29	N31	1.496624
C29	H30	1.088950
N31	H33	1.054317
N31	H38	1.028027
N31	H32	1.018554
C34	O36	1.325388
C34	O35	1.204565
O36	H37	0.968353

Total SCF energy

	Value	Units
Total Energy	-1406.24353022	Eh
Nuclear Repulsion	1893.59728807	Eh
Electronic Energy	-3299.84081829	Eh
One Electron Energy	-5671.17567806	Eh
Two Electron Energy	2371.33485976	Eh
Potential Energy	-2806.89891519	Eh
Kinetic Energy	1400.65538496	Eh
Virial Ratio	2.00398966
Dispersion correction	-0.081789184	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.46870	0.93391	1.40261
y	-9.64397	6.29068	-3.35329
z	-0.75435	0.03012	-0.72423
μ [Debye]			9.42058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24353022	Eh
Final Single Point Energy	-1406.33145794
Nuclear Repulsion	1893.59728807	Eh
Zero point vibrational energy	0.31085947	Eh
Dispersion correction	-0.081789184	Eh


Total enthalpy	-1405.99653273	Eh
Final Gibbs free energy	-1406.06132173	Eh

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