/GSH GSH-H_tc_073_OptFreq

Title:	/GSH GSH-H_tc_073_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302769
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_tc_073_OptFreq
N	-0.357250	2.160047	-2.647564
H	-0.621421	1.979944	-3.606816
C	0.809908	2.993951	-2.506014
H	0.616980	3.968728	-2.965364
C	2.029736	2.391604	-3.194582
O	1.981213	1.434899	-3.920393
C	-0.827876	1.176855	-1.834128
C	-0.688407	1.166011	-0.291289
O	-1.497269	0.269182	-2.305715
N	-0.031159	-0.084697	0.088382
H	-1.728464	1.063130	0.021911
C	-0.108852	2.344923	0.485123
H	-0.588892	-0.790203	0.538672
H	-0.169261	2.084797	1.542938
H	0.946490	2.499207	0.271254
O	3.192129	3.010583	-2.967100
H	3.094726	3.764439	-2.375003
H	1.041436	3.177143	-1.463611
S	-1.083359	3.862527	0.349147
H	-1.256731	3.855315	-0.976239
C	1.175115	-0.429415	-0.374315
O	1.831030	0.345766	-1.086325
C	1.685784	-1.801951	0.008993
H	2.312758	-1.672346	0.895190
H	0.847077	-2.433618	0.293933
C	2.518795	-2.507235	-1.078098
H	2.522422	-3.570987	-0.844540
H	3.560671	-2.181947	-1.025831
C	2.050938	-2.342805	-2.533912
H	2.363212	-3.205144	-3.125561
N	2.689346	-1.128268	-3.139445
H	2.591867	-0.356764	-2.442762
H	3.671838	-1.279064	-3.353644
C	0.528530	-2.232111	-2.652636
O	-0.207753	-2.835645	-1.927462
O	0.166933	-1.394071	-3.621120
H	-0.748464	-1.086676	-3.466850
H	2.200411	-0.807429	-3.977792

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	1.441419
N1	C7	1.360086
N1	H2	1.011132
C3	C5	1.524772
C3	H4	1.094721
C3	H18	1.083406
C5	O16	1.336428
C5	O6	1.201849
C7	C8	1.549168
C7	O9	1.222437
C8	C12	1.525953
C8	N10	1.463009
C8	H11	1.091053
N10	C21	1.337167
N10	H13	1.005766
C12	S19	1.808667
C12	H14	1.091003
C12	H15	1.087791
O16	H17	0.963517
S19	H20	1.336697
C21	C23	1.513791
C21	O22	1.240197
C23	C26	1.540487
C23	H24	1.093270
C23	H25	1.087945
C26	C29	1.537960
C26	H28	1.092726
C26	H27	1.089096
C29	C34	1.531037
C29	N31	1.499778
C29	H30	1.091417
N31	H32	1.044073
N31	H38	1.022165
N31	H33	1.016814
C34	O36	1.330799
C34	O35	1.196764
O36	H37	0.977877

Total SCF energy

	Value	Units
Total Energy	-1406.23202768	Eh
Nuclear Repulsion	1987.72321240	Eh
Electronic Energy	-3393.95524008	Eh
One Electron Energy	-5858.61566759	Eh
Two Electron Energy	2464.66042751	Eh
Potential Energy	-2807.72268201	Eh
Kinetic Energy	1401.49065433	Eh
Virial Ratio	2.00338309
Dispersion correction	-0.086485378	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.62296	-5.18135	2.44160
y	-4.44932	3.63024	-0.81909
z	3.66080	-3.63380	0.02700
μ [Debye]			6.54633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23202768	Eh
Final Single Point Energy	-1406.31921163
Nuclear Repulsion	1987.7232124	Eh
Zero point vibrational energy	0.31131135	Eh
Dispersion correction	-0.086485378	Eh


Total enthalpy	-1405.98519306	Eh
Final Gibbs free energy	-1406.05382827	Eh

Report data

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