/GSH GSH-H_tt_114_OptFreq

Title:	/GSH GSH-H_tt_114_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302365
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_114_OptFreq
N	-0.329767	3.149071	-1.749642
H	-0.564907	3.671056	-0.916336
C	0.107995	3.887733	-2.916449
H	1.187187	4.066912	-2.896593
C	-0.553927	5.245791	-3.055289
O	-0.376471	5.953698	-4.002590
C	-0.183747	1.832492	-1.660954
C	-0.805274	1.134598	-0.437151
O	0.327945	1.145868	-2.554095
N	0.046477	0.020862	-0.030790
H	-1.697406	0.662441	-0.862158
C	-1.314314	1.985974	0.730348
H	-0.376813	-0.891125	-0.027668
H	-2.192217	2.545186	0.401013
H	-1.651974	1.300045	1.506854
O	-1.325132	5.565634	-2.000469
H	-1.684410	6.449883	-2.156330
H	-0.110839	3.313692	-3.815838
S	-0.205832	3.226011	1.452733
H	0.919996	2.507608	1.388145
C	1.390424	0.072308	-0.044241
O	2.006947	1.139051	-0.084075
C	2.107643	-1.256124	-0.146713
H	3.067374	-1.172448	0.364644
H	1.533669	-2.043489	0.344572
C	2.297657	-1.642357	-1.625035
H	1.345612	-1.577506	-2.158926
H	2.620703	-2.681079	-1.684106
C	3.351102	-0.836942	-2.384480
H	4.304802	-0.873334	-1.849973
N	2.992474	0.610107	-2.514836
H	2.002290	0.750397	-2.810676
H	3.017237	1.051389	-1.578998
C	3.607848	-1.450071	-3.762049
O	3.581909	-2.623708	-3.972213
O	3.904187	-0.508347	-4.675805
H	4.099062	-0.943539	-5.518112
H	3.613394	1.079701	-3.170555

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	1.448688
N1	C7	1.327617
N1	H2	1.011018
C3	C5	1.517148
C3	H4	1.094146
C3	H18	1.089179
C5	O16	1.345252
C5	O6	1.195827
C7	C8	1.539820
C7	O9	1.237329
C8	C12	1.531998
C8	N10	1.459800
C8	H11	1.095200
N10	C21	1.344999
N10	H13	1.005437
C12	S19	1.813357
C12	H14	1.091739
C12	H15	1.089713
O16	H17	0.967093
S19	H20	1.337073
C21	C23	1.513154
C21	O22	1.232732
C23	C26	1.539713
C23	H25	1.091215
C23	H24	1.090675
C26	C29	1.528135
C26	H27	1.093451
C26	H28	1.089400
C29	C34	1.529556
C29	N31	1.496515
C29	H30	1.093877
N31	H32	1.042913
N31	H33	1.034957
N31	H38	1.017854
C34	O36	1.345218
C34	O35	1.192588
O36	H37	0.967910

Total SCF energy

	Value	Units
Total Energy	-1406.24215681	Eh
Nuclear Repulsion	1855.60261840	Eh
Electronic Energy	-3261.84477521	Eh
One Electron Energy	-5594.70856101	Eh
Two Electron Energy	2332.86378580	Eh
Potential Energy	-2806.90670152	Eh
Kinetic Energy	1400.66454471	Eh
Virial Ratio	2.00398212
Dispersion correction	-0.080643978	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.81130	-0.89052	0.92078
y	-8.64497	6.82186	-1.82310
z	3.29917	-3.20396	0.09522
μ [Debye]			5.19710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24215681	Eh
Final Single Point Energy	-1406.32883657
Nuclear Repulsion	1855.6026184	Eh
Zero point vibrational energy	0.31072497	Eh
Dispersion correction	-0.080643978	Eh


Total enthalpy	-1405.99357544	Eh
Final Gibbs free energy	-1406.05903971	Eh

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