/GSH GSH-H_tc_180_OptFreq

Title:	/GSH GSH-H_tc_180_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302667
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_180_OptFreq
N	0.068767	3.099549	1.839862
H	0.378322	3.333298	2.774111
C	0.571121	4.000537	0.824759
H	0.248581	3.712904	-0.172224
C	2.093611	4.035657	0.853209
O	2.768627	3.459801	1.671096
C	-0.047355	1.756514	1.688482
C	-0.641764	1.203740	0.383475
O	0.224082	0.987233	2.604488
N	0.029925	-0.036573	0.055145
H	-0.501747	1.911496	-0.430470
C	-2.148302	0.974296	0.548776
H	-0.457665	-0.883673	0.311928
H	-2.614986	1.906622	0.864270
H	-2.559392	0.692869	-0.419099
O	2.577267	4.801346	-0.118459
H	3.542663	4.811585	-0.059259
H	0.198719	5.011728	0.999049
S	-2.504967	-0.351088	1.745876
H	-3.603452	-0.796472	1.127496
C	1.373647	-0.032859	0.025078
O	1.999199	1.028575	-0.042561
C	2.075480	-1.354713	0.228299
H	1.466786	-2.175031	-0.154569
H	3.012232	-1.341120	-0.329884
C	2.319004	-1.593168	1.731409
H	2.634365	-2.626779	1.870869
H	1.385279	-1.464851	2.284335
C	3.396254	-0.728756	2.398078
H	3.510571	-1.068136	3.430170
N	3.042085	0.718409	2.441477
H	2.957758	1.092423	1.478377
H	2.118346	0.871936	2.872381
C	4.767154	-0.816536	1.737730
O	5.419810	0.150534	1.457252
O	5.136888	-2.081816	1.545737
H	6.026562	-2.089778	1.164400
H	3.755976	1.271786	2.911483

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	1.447264
N1	C7	1.356519
N1	H2	1.011575
C3	C5	1.523161
C3	H18	1.091589
C3	H4	1.086619
C5	O16	1.328285
C5	O6	1.206729
C7	C8	1.536855
C7	O9	1.226596
C8	C12	1.532849
C8	N10	1.448221
C8	H11	1.087672
N10	C21	1.344063
N10	H13	1.010574
C12	S19	1.821236
C12	H14	1.089294
C12	H15	1.088567
O16	H17	0.967264
S19	H20	1.336948
C21	C23	1.510353
C21	O22	1.233909
C23	C26	1.541267
C23	H24	1.090879
C23	H25	1.090531
C26	C29	1.533663
C26	H28	1.092719
C26	H27	1.089612
C29	C34	1.524182
C29	N31	1.490505
C29	H30	1.092456
N31	H32	1.036609
N31	H33	1.030797
N31	H38	1.018220
C34	O36	1.332103
C34	O35	1.199938
O36	H37	0.967988

Total SCF energy

	Value	Units
Total Energy	-1406.25310226	Eh
Nuclear Repulsion	1931.46659433	Eh
Electronic Energy	-3337.71969658	Eh
One Electron Energy	-5746.84783518	Eh
Two Electron Energy	2409.12813859	Eh
Potential Energy	-2806.94788623	Eh
Kinetic Energy	1400.69478397	Eh
Virial Ratio	2.00396826
Dispersion correction	-0.084151521	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71347	4.12577	0.41230
y	-3.66261	3.17764	-0.48497
z	-1.37661	1.36243	-0.01418
μ [Debye]			1.61835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25310226	Eh
Final Single Point Energy	-1406.34275883
Nuclear Repulsion	1931.46659433	Eh
Zero point vibrational energy	0.31185623	Eh
Dispersion correction	-0.084151521	Eh


Total enthalpy	-1406.007008	Eh
Final Gibbs free energy	-1406.07202463	Eh

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