/GSH GSH-H_tc_171_OptFreq

Title:	/GSH GSH-H_tc_171_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302676
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_171_OptFreq
N	-1.144053	1.717982	-2.816079
H	-1.478589	1.349415	-3.695365
C	-0.072852	2.667694	-2.919929
H	-0.037879	3.333252	-2.059057
C	1.296463	2.026359	-3.107778
O	1.479788	0.852128	-3.294370
C	-1.372957	0.811281	-1.810234
C	-0.974117	1.046731	-0.331023
O	-1.967922	-0.217842	-2.043317
N	-0.001040	0.005010	0.007466
H	-1.885495	0.750593	0.189832
C	-0.632172	2.437729	0.197387
H	-0.400193	-0.913229	0.119600
H	0.309011	2.821399	-0.173831
H	-1.436235	3.115759	-0.094160
O	2.350369	2.859964	-3.056706
H	2.085865	3.772915	-2.897306
H	-0.258869	3.303872	-3.789923
S	-0.579394	2.484783	2.004474
H	0.653592	1.981864	2.128091
C	1.324572	0.075662	-0.122539
O	1.925351	1.139169	-0.343995
C	2.053318	-1.250902	0.020525
H	1.735252	-1.709166	0.959907
H	1.702031	-1.920746	-0.769461
C	3.579165	-1.155537	0.015688
H	3.978709	-2.098016	0.388565
H	3.912159	-0.372155	0.699765
C	4.238749	-0.928231	-1.345922
H	5.321736	-0.955402	-1.208769
N	3.899018	0.418898	-1.917911
H	3.319230	0.353274	-2.766451
H	3.280133	0.920016	-1.225795
C	3.919165	-2.049349	-2.334072
O	3.724368	-3.178161	-1.995417
O	3.925089	-1.612711	-3.602304
H	3.737260	-2.358951	-4.189214
H	4.722266	0.969777	-2.141170

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	1.435343
N1	C7	1.373400
N1	H2	1.010396
C3	C5	1.523687
C3	H18	1.093716
C3	H4	1.088711
C5	O16	1.344702
C5	O6	1.203014
C7	C8	1.550024
C7	O9	1.211365
C8	C12	1.526767
C8	N10	1.465140
C8	H11	1.090687
N10	C21	1.333844
N10	H13	1.007502
C12	S19	1.808470
C12	H15	1.091440
C12	H14	1.082049
O16	H17	0.963769
S19	H20	1.337334
C21	C23	1.520299
C21	O22	1.241380
C23	C26	1.528832
C23	H25	1.093696
C23	H24	1.092525
C26	C29	1.529935
C26	H28	1.092032
C26	H27	1.089467
C29	C34	1.528228
C29	N31	1.502446
C29	H30	1.091975
N31	H33	1.055065
N31	H32	1.029796
N31	H38	1.015406
C34	O36	1.341305
C34	O35	1.194508
O36	H37	0.967790

Total SCF energy

	Value	Units
Total Energy	-1406.22583748	Eh
Nuclear Repulsion	1923.61577319	Eh
Electronic Energy	-3329.84161067	Eh
One Electron Energy	-5730.69970057	Eh
Two Electron Energy	2400.85808990	Eh
Potential Energy	-2806.86555305	Eh
Kinetic Energy	1400.63971558	Eh
Virial Ratio	2.00398826
Dispersion correction	-0.082466608	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.03392	-3.30471	2.72922
y	2.50666	-1.31196	1.19470
z	2.06871	-3.12356	-1.05485
μ [Debye]			8.03330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22583748	Eh
Final Single Point Energy	-1406.31359316
Nuclear Repulsion	1923.61577319	Eh
Zero point vibrational energy	0.31057573	Eh
Dispersion correction	-0.082466608	Eh


Total enthalpy	-1405.9788302	Eh
Final Gibbs free energy	-1406.04411226	Eh

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