/GSH GSH-H_cc_124_OptFreq

Title:	/GSH GSH-H_cc_124_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303381
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_124_OptFreq
N	-1.542770	-1.054002	3.098207
H	-1.268264	-1.103865	4.073900
C	-2.974043	-0.955542	2.885881
H	-3.253141	-0.022570	2.389808
C	-3.640737	-0.979523	4.247992
O	-3.039629	-1.061444	5.285112
C	-0.559204	-1.042454	2.204523
C	-0.892722	-1.004497	0.701095
O	0.627878	-1.057680	2.560019
N	-0.032537	-0.023468	0.046296
H	-1.905989	-0.630791	0.558469
C	-0.837320	-2.410669	0.077119
H	-0.405084	0.915868	0.060090
H	-0.714868	-2.313356	-1.000389
H	0.005843	-2.981888	0.458230
O	-4.965249	-0.897983	4.132230
H	-5.353067	-0.919923	5.018181
H	-3.352787	-1.790417	2.295968
S	-2.277238	-3.439200	0.442792
H	-3.121987	-2.845421	-0.409438
C	1.334277	0.019332	0.034047
O	1.900952	1.106066	0.051521
C	2.138354	-1.263506	-0.102626
H	1.704555	-2.064367	0.487103
H	2.067843	-1.557854	-1.153291
C	3.607666	-1.072334	0.263679
H	4.006622	-0.189881	-0.238769
H	4.187892	-1.928169	-0.078896
C	3.856324	-0.961041	1.767662
H	3.528215	-1.873111	2.272730
N	3.066696	0.159795	2.378747
H	2.968313	0.926432	1.700476
H	2.104171	-0.181357	2.578945
C	5.347137	-0.812950	2.057688
O	6.180572	-1.471998	1.516604
O	5.592391	0.113721	3.004366
H	6.545806	0.143414	3.167811
H	3.512616	0.496384	3.230474

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	1.450282
N1	C7	1.328987
N1	H2	1.014799
C3	C5	1.516708
C3	H4	1.092896
C3	H18	1.090165
C5	O16	1.332059
C5	O6	1.201524
C7	C8	1.540445
C7	O9	1.239263
C8	C12	1.539394
C8	N10	1.459828
C8	H11	1.089361
N10	C21	1.367539
N10	H13	1.010611
C12	S19	1.806919
C12	H14	1.088801
C12	H15	1.087410
O16	H17	0.967364
S19	H20	1.338832
C21	C23	1.520162
C21	O22	1.225731
C23	C26	1.526304
C23	H25	1.093394
C23	H24	1.085053
C26	C29	1.528457
C26	H27	1.091028
C26	H28	1.089254
C29	C34	1.525965
C29	N31	1.501070
C29	H30	1.092987
N31	H33	1.040634
N31	H32	1.028330
N31	H38	1.018615
C34	O36	1.347245
C34	O35	1.192363
O36	H37	0.967779

Total SCF energy

	Value	Units
Total Energy	-1406.24001448	Eh
Nuclear Repulsion	1801.95190218	Eh
Electronic Energy	-3208.19191665	Eh
One Electron Energy	-5487.58887616	Eh
Two Electron Energy	2279.39695951	Eh
Potential Energy	-2806.89821492	Eh
Kinetic Energy	1400.65820044	Eh
Virial Ratio	2.00398514
Dispersion correction	-0.079930105	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.55184	-2.27188	0.27996
y	0.80570	0.19198	0.99768
z	-6.25349	6.55334	0.29985
μ [Debye]			2.74192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24001448	Eh
Final Single Point Energy	-1406.32476698
Nuclear Repulsion	1801.95190218	Eh
Zero point vibrational energy	0.31114423	Eh
Dispersion correction	-0.079930105	Eh


Total enthalpy	-1405.98968161	Eh
Final Gibbs free energy	-1406.05577295	Eh

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