/GSH GSH-H_ct_115_OptFreq

Title:	/GSH GSH-H_ct_115_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303018
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_ct_115_OptFreq
N	-0.521004	-2.309566	1.519049
H	-0.400899	-1.407560	1.950188
C	-0.216918	-3.513132	2.278913
H	-0.226633	-3.280047	3.339899
C	1.183240	-3.982336	1.889473
O	2.168639	-3.732090	2.558302
C	-0.715072	-2.359070	0.184722
C	-0.881261	-1.011251	-0.515127
O	-0.759427	-3.423563	-0.425698
N	0.046018	-0.006959	-0.006219
H	-1.877155	-0.666142	-0.213633
C	-0.914804	-1.138362	-2.041329
H	-0.282159	0.943799	-0.106066
H	-1.686836	-1.846806	-2.335027
H	-1.187936	-0.165828	-2.452163
O	1.301273	-4.596114	0.726336
H	0.455596	-4.516524	0.223988
H	-0.957242	-4.284958	2.064985
S	0.640868	-1.583415	-2.845338
H	0.531346	-2.903822	-2.665103
C	1.432707	-0.032778	-0.018548
O	2.062616	0.999518	-0.046183
C	2.133047	-1.364822	0.187548
H	2.134871	-1.526697	1.269460
H	1.586902	-2.178734	-0.278902
C	3.551802	-1.346429	-0.362576
H	4.136942	-0.545978	0.097318
H	3.527696	-1.140367	-1.432747
C	4.253228	-2.691306	-0.187762
H	3.634376	-3.498063	-0.587679
N	4.473073	-3.020551	1.265123
H	4.818682	-2.203900	1.769054
H	3.593531	-3.354941	1.735486
C	5.571550	-2.721811	-0.957251
O	5.650589	-2.429156	-2.109198
O	6.601018	-3.131966	-0.189342
H	7.402255	-3.152306	-0.732371
H	5.183650	-3.746843	1.357862

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	1.455484
N1	C7	1.349274
N1	H2	1.006936
C3	C5	1.527173
C3	H18	1.090670
C3	H4	1.086331
C5	O16	1.320433
C5	O6	1.216950
C7	C8	1.527751
C7	O9	1.227895
C8	C12	1.531853
C8	N10	1.458573
C8	H11	1.096268
N10	C21	1.386984
N10	H13	1.010747
C12	S19	1.806825
C12	H15	1.090508
C12	H14	1.088203
O16	H17	0.986842
S19	H20	1.337144
C21	C23	1.518978
C21	O22	1.209621
C23	C26	1.521789
C23	H24	1.093956
C23	H25	1.085497
C26	C29	1.526844
C26	H27	1.092984
C26	H28	1.090096
C29	C34	1.526767
C29	N31	1.505858
C29	H30	1.092597
N31	H33	1.051975
N31	H38	1.020304
N31	H32	1.019956
C34	O36	1.348227
C34	O35	1.191166
O36	H37	0.968130

Total SCF energy

	Value	Units
Total Energy	-1406.23029190	Eh
Nuclear Repulsion	1925.56085586	Eh
Electronic Energy	-3331.79114776	Eh
One Electron Energy	-5733.95218894	Eh
Two Electron Energy	2402.16104118	Eh
Potential Energy	-2806.88370514	Eh
Kinetic Energy	1400.65341324	Eh
Virial Ratio	2.00398163
Dispersion correction	-0.085373612	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29351	3.02232	0.72882
y	-0.48263	-0.75787	-1.24050
z	4.88013	-2.43670	2.44343
μ [Debye]			7.20740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2302919	Eh
Final Single Point Energy	-1406.32112031
Nuclear Repulsion	1925.56085586	Eh
Zero point vibrational energy	0.31165556	Eh
Dispersion correction	-0.085373612	Eh


Total enthalpy	-1405.98637184	Eh
Final Gibbs free energy	-1406.05090345	Eh

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