/GSH GSH-H_ct_104_OptFreq

Title:	/GSH GSH-H_ct_104_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303029
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_ct_104_OptFreq
N	-0.697819	-3.423181	0.814395
H	-0.948964	-3.758582	-0.096248
C	-0.599500	-4.351372	1.908063
H	-1.303083	-4.101869	2.703955
C	0.781137	-4.408097	2.532774
O	1.818223	-4.065744	1.998480
C	-0.579854	-2.092536	1.073826
C	-0.888677	-1.113768	-0.073923
O	-0.270764	-1.702844	2.182327
N	0.017977	0.014943	-0.064685
H	-1.865791	-0.706152	0.199365
C	-1.047774	-1.744234	-1.464854
H	-0.390230	0.934616	-0.108390
H	-0.132115	-2.233927	-1.799603
H	-1.842237	-2.493670	-1.445756
O	0.723657	-4.939104	3.743408
H	1.612055	-5.017693	4.114346
H	-0.836452	-5.357729	1.557451
S	-1.599062	-0.560520	-2.711990
H	-0.477326	0.167053	-2.748470
C	1.379243	0.020928	-0.057424
O	2.012817	1.054385	-0.132749
C	2.083929	-1.318316	0.106604
H	1.894754	-1.627877	1.136010
H	1.638999	-2.086525	-0.528622
C	3.573156	-1.188847	-0.177352
H	3.984941	-0.338179	0.372736
H	3.754862	-0.981610	-1.231427
C	4.338510	-2.459052	0.176447
H	3.920137	-3.325395	-0.340339
N	4.215623	-2.751888	1.649813
H	4.276336	-1.886995	2.188015
H	3.309898	-3.216719	1.860938
C	5.802314	-2.351841	-0.238871
O	6.135764	-2.093070	-1.352263
O	6.643162	-2.594785	0.787680
H	7.553415	-2.522054	0.465784
H	4.980667	-3.352503	1.957532

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	1.437816
N1	C7	1.360822
N1	H2	1.002416
C3	C5	1.516456
C3	H18	1.091709
C3	H4	1.091203
C5	O16	1.323218
C5	O6	1.215822
C7	C8	1.539703
C7	O9	1.214978
C8	C12	1.535411
C8	N10	1.447790
C8	H11	1.093430
N10	C21	1.361299
N10	H13	1.007145
C12	S19	1.805670
C12	H15	1.092333
C12	H14	1.091003
O16	H17	0.965931
S19	H20	1.337529
C21	C23	1.522190
C21	O22	1.214547
C23	C26	1.521575
C23	H25	1.091613
C23	H24	1.091463
C26	C29	1.524586
C26	H27	1.093526
C26	H28	1.089513
C29	C34	1.525354
C29	N31	1.507203
C29	H30	1.092087
N31	H33	1.039702
N31	H32	1.020484
N31	H38	1.020158
C34	O36	1.349020
C34	O35	1.190711
O36	H37	0.968229

Total SCF energy

	Value	Units
Total Energy	-1406.22544988	Eh
Nuclear Repulsion	1839.67080306	Eh
Electronic Energy	-3245.89625294	Eh
One Electron Energy	-5563.18934667	Eh
Two Electron Energy	2317.29309373	Eh
Potential Energy	-2806.86581942	Eh
Kinetic Energy	1400.64036954	Eh
Virial Ratio	2.00398752
Dispersion correction	-0.079601098	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.30005	0.82244	2.12249
y	-4.97971	1.61062	-3.36909
z	1.55923	0.40392	1.96315
μ [Debye]			11.28446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22544988	Eh
Final Single Point Energy	-1406.31092132
Nuclear Repulsion	1839.67080306	Eh
Zero point vibrational energy	0.31002118	Eh
Dispersion correction	-0.079601098	Eh


Total enthalpy	-1405.97558694	Eh
Final Gibbs free energy	-1406.04203689	Eh

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