/GSH GSH-H_tt_304_OptFreq

Title:	/GSH GSH-H_tt_304_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302184
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_304_OptFreq
N	-3.096115	1.672408	0.778171
H	-2.816462	2.638091	0.711859
C	-4.490869	1.347703	0.973296
H	-4.583198	0.427223	1.547504
C	-5.299374	1.150193	-0.300476
O	-6.402587	0.689137	-0.308586
C	-2.240781	0.735049	0.334238
C	-0.834104	1.221925	-0.034245
O	-2.532545	-0.444186	0.209185
N	-0.016485	0.018839	-0.057856
H	-0.448731	1.906592	0.722400
C	-0.808004	1.914718	-1.407278
H	-0.556607	-0.839480	-0.083521
H	0.233788	2.067773	-1.686281
H	-1.270181	1.276326	-2.159636
O	-4.663546	1.576355	-1.416131
H	-5.266682	1.411577	-2.153718
H	-4.968795	2.145168	1.542766
S	-1.571129	3.553201	-1.433722
H	-2.819148	3.147898	-1.694387
C	1.303307	0.018755	0.003580
O	1.952143	1.082895	0.091941
C	1.993562	-1.330043	-0.063762
H	1.294898	-2.107801	0.245965
H	2.214870	-1.525926	-1.118124
C	3.263907	-1.436458	0.792989
H	3.479080	-2.492503	0.954441
H	3.093584	-0.998930	1.779507
C	4.537757	-0.825144	0.197869
H	5.385885	-1.093405	0.830797
N	4.465957	0.661871	0.099221
H	4.908182	0.949086	-0.779632
H	3.402669	0.948003	0.081221
C	4.850186	-1.331153	-1.207586
O	5.061718	-0.590305	-2.130867
O	4.866414	-2.657083	-1.261056
H	5.104785	-2.935229	-2.157587
H	4.926296	1.121073	0.879579

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	1.445284
N1	C7	1.344364
N1	H2	1.007545
C3	C5	1.521573
C3	H18	1.090257
C3	H4	1.088817
C5	O16	1.352988
C5	O6	1.195708
C7	C8	1.533482
C7	O9	1.221212
C8	C12	1.538136
C8	N10	1.454811
C8	H11	1.090776
N10	C21	1.321221
N10	H13	1.014447
C12	S19	1.807674
C12	H15	1.089585
C12	H14	1.089311
O16	H17	0.966933
S19	H20	1.337822
C21	C23	1.516655
C21	O22	1.249476
C23	C26	1.535944
C23	H25	1.095001
C23	H24	1.090399
C26	C29	1.533156
C26	H28	1.092547
C26	H27	1.089769
C29	C34	1.526093
C29	N31	1.492012
C29	H30	1.091734
N31	H33	1.101262
N31	H32	1.024909
N31	H38	1.015745
C34	O36	1.327107
C34	O35	1.202518
O36	H37	0.968480

Total SCF energy

	Value	Units
Total Energy	-1406.25582342	Eh
Nuclear Repulsion	1753.19279663	Eh
Electronic Energy	-3159.44862005	Eh
One Electron Energy	-5391.14758356	Eh
Two Electron Energy	2231.69896351	Eh
Potential Energy	-2806.90730224	Eh
Kinetic Energy	1400.65147882	Eh
Virial Ratio	2.00400124
Dispersion correction	-0.077284007	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.75196	-6.31027	5.44169
y	-3.50558	2.58515	-0.92042
z	4.34162	-3.45707	0.88456
μ [Debye]			14.20716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25582342	Eh
Final Single Point Energy	-1406.33839687
Nuclear Repulsion	1753.19279663	Eh
Zero point vibrational energy	0.30979305	Eh
Dispersion correction	-0.077284007	Eh


Total enthalpy	-1406.00451102	Eh
Final Gibbs free energy	-1406.07055542	Eh

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