/GSH GSH-H_cc_001_OptFreq

Title:	/GSH GSH-H_cc_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303504
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_001_OptFreq
N	-1.459060	-1.914714	-2.663050
H	-1.928076	-1.710352	-3.532135
C	-1.217064	-3.296608	-2.308570
H	-1.666826	-3.581128	-1.357304
C	0.265317	-3.668571	-2.242281
O	0.677253	-4.593108	-1.605191
C	-1.328115	-0.824706	-1.836224
C	-0.863787	-1.064873	-0.388380
O	-1.583989	0.292715	-2.217741
N	0.023446	0.008175	0.003645
H	-0.340523	-2.012561	-0.288078
C	-2.090174	-1.137216	0.533274
H	-0.393188	0.930198	-0.019792
H	-2.731426	-1.961847	0.217870
H	-1.740843	-1.338373	1.544064
O	1.101196	-2.877868	-2.945427
H	0.621166	-2.108489	-3.285676
H	-1.670100	-3.934665	-3.069085
S	-3.033097	0.419010	0.533966
H	-3.377472	0.357473	1.824078
C	1.373235	0.000267	-0.029839
O	2.028482	1.032361	-0.000892
C	2.095332	-1.345740	-0.040110
H	2.062660	-1.743496	0.976894
H	1.616605	-2.079388	-0.681537
C	3.550703	-1.166152	-0.452555
H	4.118534	-2.058736	-0.175997
H	3.957154	-0.301888	0.077760
C	3.723011	-0.959137	-1.961946
H	3.500867	-1.876665	-2.507596
N	5.176373	-0.613292	-2.210658
H	5.366047	0.319524	-1.834340
H	5.788763	-1.287542	-1.749671
C	2.852274	0.150065	-2.548200
O	1.722019	-0.030111	-2.891132
O	3.523072	1.303678	-2.645271
H	2.909607	2.010188	-2.896078
H	5.404262	-0.592775	-3.205440

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	1.447014
N1	C7	1.374375
N1	H2	1.008488
C3	C5	1.529773
C3	H18	1.091211
C3	H4	1.090020
C5	O16	1.348451
C5	O6	1.195970
C7	C8	1.539329
C7	O9	1.208162
C8	C12	1.535808
C8	N10	1.446478
C8	H11	1.087188
N10	C21	1.350227
N10	H13	1.012057
C12	S19	1.819600
C12	H14	1.091192
C12	H15	1.088206
O16	H17	0.968577
S19	H20	1.336701
C21	C23	1.527503
C21	O22	1.222867
C23	C26	1.523308
C23	H24	1.092508
C23	H25	1.085747
C26	C29	1.533234
C26	H27	1.093445
C26	H28	1.092423
C29	C34	1.527156
C29	N31	1.514506
C29	H30	1.090385
N31	H32	1.023590
N31	H33	1.020854
N31	H38	1.020757
C34	O36	1.337989
C34	O35	1.194798
O36	H37	0.968710

Total SCF energy

	Value	Units
Total Energy	-1406.20180742	Eh
Nuclear Repulsion	1932.86649734	Eh
Electronic Energy	-3339.06830477	Eh
One Electron Energy	-5750.31896971	Eh
Two Electron Energy	2411.25066495	Eh
Potential Energy	-2806.81890091	Eh
Kinetic Energy	1400.61709349	Eh
Virial Ratio	2.00398732
Dispersion correction	-0.083393652	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.56362	-4.24915	5.31447
y	-6.08584	5.42518	-0.66066
z	3.24833	-4.54594	-1.29761
μ [Debye]			14.00617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20180742	Eh
Final Single Point Energy	-1406.29045675
Nuclear Repulsion	1932.86649734	Eh
Zero point vibrational energy	0.31034493	Eh
Dispersion correction	-0.083393652	Eh


Total enthalpy	-1405.95519999	Eh
Final Gibbs free energy	-1406.02139087	Eh

Report data

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