/GSH GSH-H_ct_280_OptFreq

Title:	/GSH GSH-H_ct_280_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302861
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_280_OptFreq
N	-1.875117	-0.898233	-1.811283
H	-0.978101	-0.505411	-2.047408
C	-2.531241	-1.605628	-2.885237
H	-3.510504	-1.942330	-2.543331
C	-1.679548	-2.811376	-3.295807
O	-0.598042	-3.027449	-2.823373
C	-1.956005	-1.447703	-0.566132
C	-0.779333	-1.162696	0.376586
O	-2.851426	-2.175871	-0.200054
N	0.054648	-0.052187	-0.044868
H	-0.193706	-2.078574	0.304233
C	-1.262716	-0.979168	1.814929
H	-0.364345	0.868100	-0.008537
H	-1.783305	-0.025622	1.920233
H	-1.967719	-1.764992	2.073974
O	-2.200914	-3.611435	-4.232660
H	-3.085427	-3.330792	-4.490262
H	-2.671735	-0.945983	-3.743869
S	0.071722	-0.946083	3.046742
H	0.252618	-2.268182	3.149552
C	1.404260	-0.015135	0.008760
O	1.992301	1.067407	0.026622
C	2.171417	-1.329514	0.003587
H	1.755554	-2.017105	0.740492
H	2.009260	-1.794549	-0.973220
C	3.666051	-1.138130	0.244682
H	4.049292	-0.332737	-0.383811
H	4.202914	-2.044876	-0.030878
C	4.020478	-0.858742	1.706697
H	3.733343	-1.707200	2.332636
N	3.281337	0.341095	2.235530
H	3.032619	0.960599	1.435322
H	2.382171	0.055300	2.643942
C	5.529775	-0.692475	1.870498
O	6.314452	-1.442580	1.379359
O	5.845744	0.365243	2.641593
H	6.808558	0.410522	2.731392
H	3.839195	0.837772	2.929801

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	1.443705
N1	C7	1.363401
N1	H2	1.007324
C3	C5	1.532246
C3	H18	1.091842
C3	H4	1.090515
C5	O16	1.337763
C5	O6	1.199807
C7	C8	1.534439
C7	O9	1.210793
C8	C12	1.528454
C8	N10	1.451337
C8	H11	1.089507
N10	C21	1.351185
N10	H13	1.011832
C12	S19	1.816365
C12	H14	1.091491
C12	H15	1.087039
O16	H17	0.963059
S19	H20	1.338372
C21	C23	1.521890
C21	O22	1.232075
C23	C26	1.526003
C23	H25	1.093940
C23	H24	1.090299
C26	C29	1.530086
C26	H27	1.091116
C26	H28	1.089194
C29	C34	1.527237
C29	N31	1.505192
C29	H30	1.092761
N31	H32	1.042103
N31	H33	1.028095
N31	H38	1.019758
C34	O36	1.346548
C34	O35	1.191467
O36	H37	0.968052

Total SCF energy

	Value	Units
Total Energy	-1406.23008001	Eh
Nuclear Repulsion	1803.12461809	Eh
Electronic Energy	-3209.35469810	Eh
One Electron Energy	-5489.69127250	Eh
Two Electron Energy	2280.33657440	Eh
Potential Energy	-2806.87804083	Eh
Kinetic Energy	1400.64796082	Eh
Virial Ratio	2.00398538
Dispersion correction	-0.079751051	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.18078	0.24336	1.42414
y	2.19728	-0.31419	1.88309
z	2.83285	-1.03294	1.79991
μ [Debye]			7.54614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23008001	Eh
Final Single Point Energy	-1406.31452241
Nuclear Repulsion	1803.12461809	Eh
Zero point vibrational energy	0.31046428	Eh
Dispersion correction	-0.079751051	Eh


Total enthalpy	-1405.97994863	Eh
Final Gibbs free energy	-1406.04627649	Eh

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