/GSH GSH-H_tt_311_OptFreq

Title:	/GSH GSH-H_tt_311_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302178
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_311_OptFreq
N	-0.423145	2.114915	-2.954070
H	-0.857864	2.929810	-2.559302
C	0.330346	2.247291	-4.190419
H	0.023403	1.507550	-4.926377
C	1.824609	2.039538	-3.932865
O	2.526529	1.392531	-4.670708
C	-0.188316	1.043133	-2.179641
C	-0.731848	1.020184	-0.740222
O	0.459614	0.092988	-2.612582
N	0.015438	0.007967	-0.001802
H	-1.748426	0.623353	-0.819806
C	-0.885270	2.385384	-0.038641
H	-0.395138	-0.910278	-0.050223
H	-1.821008	2.841465	-0.369618
H	-1.001503	2.195854	1.026635
O	2.336458	2.580363	-2.828721
H	1.670700	2.991268	-2.247191
H	0.167137	3.244858	-4.599555
S	0.345368	3.698247	-0.270784
H	1.369034	3.083222	0.327242
C	1.385450	0.025219	-0.049984
O	2.013163	1.065369	-0.115655
C	2.077895	-1.324148	-0.084164
H	1.982140	-1.802810	0.894141
H	1.538918	-1.967430	-0.785630
C	3.565525	-1.238012	-0.440638
H	3.943459	-2.257327	-0.560058
H	4.117819	-0.790215	0.385410
C	3.937652	-0.405941	-1.680258
H	3.796417	0.652106	-1.475981
N	3.118628	-0.728326	-2.887249
H	3.390253	-1.636097	-3.267028
H	2.107539	-0.681799	-2.693992
C	5.379077	-0.691073	-2.071823
O	5.670086	-1.339881	-3.041763
O	6.237478	-0.172037	-1.201124
H	7.137262	-0.401975	-1.474602
H	3.272393	-0.024709	-3.628951

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	1.453902
N1	C7	1.342982
N1	H2	1.004428
C3	C5	1.530463
C3	H18	1.090490
C3	H4	1.087688
C5	O16	1.331771
C5	O6	1.206533
C7	C8	1.538792
C7	O9	1.228831
C8	C12	1.542571
C8	N10	1.458864
C8	H11	1.094184
N10	C21	1.370968
N10	H13	1.007021
C12	S19	1.814379
C12	H14	1.092319
C12	H15	1.088230
O16	H17	0.974810
S19	H20	1.335583
C21	C23	1.517050
C21	O22	1.216655
C23	C26	1.532167
C23	H25	1.093784
C23	H24	1.093328
C26	C29	1.538661
C26	H27	1.093663
C26	H28	1.089911
C29	C34	1.520635
C29	N31	1.493841
C29	H30	1.086803
N31	H38	1.033848
N31	H33	1.030444
N31	H32	1.020814
C34	O36	1.328295
C34	O35	1.202673
O36	H37	0.968129

Total SCF energy

	Value	Units
Total Energy	-1406.24141648	Eh
Nuclear Repulsion	1970.33121763	Eh
Electronic Energy	-3376.57263411	Eh
One Electron Energy	-5823.80936178	Eh
Two Electron Energy	2447.23672767	Eh
Potential Energy	-2806.92629619	Eh
Kinetic Energy	1400.68487971	Eh
Virial Ratio	2.00396701
Dispersion correction	-0.086596423	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05216	3.75344	-1.29872
y	-5.72944	4.50200	-1.22744
z	3.98294	-3.37376	0.60918
μ [Debye]			4.79881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24141648	Eh
Final Single Point Energy	-1406.33419435
Nuclear Repulsion	1970.33121763	Eh
Zero point vibrational energy	0.31164402	Eh
Dispersion correction	-0.086596423	Eh


Total enthalpy	-1405.99847405	Eh
Final Gibbs free energy	-1406.06270499	Eh

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