/GSH GSH-H_tt_171_OptFreq

Title:	/GSH GSH-H_tt_171_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302311
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_171_OptFreq
N	-3.252900	1.536217	0.266491
H	-2.983495	2.483286	0.470566
C	-4.674094	1.198871	0.314576
H	-5.250663	2.110036	0.182619
C	-5.083637	0.572577	1.653901
O	-5.847691	1.106338	2.401919
C	-2.310893	0.613564	0.046867
C	-0.869713	1.122412	-0.079239
O	-2.553106	-0.583933	-0.073609
N	-0.031423	-0.061671	-0.069471
H	-0.623837	1.748031	0.783739
C	-0.671184	1.966388	-1.344924
H	-0.541892	-0.935982	-0.100551
H	-1.287514	2.863231	-1.283329
H	0.367905	2.281410	-1.391372
O	-4.518854	-0.611680	1.928322
H	-3.940435	-0.891331	1.200403
H	-4.894443	0.510838	-0.503807
S	-1.156247	1.139007	-2.889220
H	-0.862035	-0.113007	-2.518702
C	1.298374	-0.039590	-0.031913
O	1.929997	1.030419	0.029630
C	1.990072	-1.386142	-0.089691
H	2.122728	-1.727027	0.940405
H	1.334137	-2.101234	-0.582797
C	3.364214	-1.377482	-0.784108
H	3.574844	-2.396104	-1.106711
H	4.149523	-1.118960	-0.069373
C	3.524510	-0.455610	-2.004863
H	4.295130	-0.848606	-2.670565
N	3.966008	0.906972	-1.552767
H	3.271190	1.169114	-0.787585
H	4.913209	0.884726	-1.182345
C	2.237408	-0.333889	-2.821310
O	1.511978	-1.268551	-3.000972
O	2.036427	0.906053	-3.273562
H	1.124931	0.978513	-3.629380
H	3.911179	1.586335	-2.310391

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	1.461474
N1	C7	1.336750
N1	H2	1.005567
C3	C5	1.534197
C3	H18	1.091647
C3	H4	1.086308
C5	O16	1.340430
C5	O6	1.195078
C7	C8	1.533567
C7	O9	1.227673
C8	C12	1.534167
C8	N10	1.450820
C8	H11	1.093885
N10	C21	1.330511
N10	H13	1.012899
C12	S19	1.817882
C12	H14	1.089947
C12	H15	1.086785
O16	H17	0.970896
S19	H20	1.338426
C21	C23	1.514921
C21	O22	1.244048
C23	C26	1.539661
C23	H24	1.093114
C23	H25	1.088467
C26	C29	1.538111
C26	H28	1.092881
C26	H27	1.089049
C29	C34	1.529063
C29	N31	1.501979
C29	H30	1.091540
N31	H32	1.066299
N31	H38	1.019085
N31	H33	1.017299
C34	O36	1.335059
C34	O35	1.196712
O36	H37	0.981164

Total SCF energy

	Value	Units
Total Energy	-1406.23420995	Eh
Nuclear Repulsion	1879.21778938	Eh
Electronic Energy	-3285.45199933	Eh
One Electron Energy	-5641.46864122	Eh
Two Electron Energy	2356.01664188	Eh
Potential Energy	-2806.87132305	Eh
Kinetic Energy	1400.63711310	Eh
Virial Ratio	2.00399611
Dispersion correction	-0.083426372	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.44332	-10.01163	6.43168
y	0.11489	0.84017	0.95506
z	-1.51675	-0.25127	-1.76802
μ [Debye]			17.12738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23420995	Eh
Final Single Point Energy	-1406.3238748
Nuclear Repulsion	1879.21778938	Eh
Zero point vibrational energy	0.31110247	Eh
Dispersion correction	-0.083426372	Eh


Total enthalpy	-1405.98921275	Eh
Final Gibbs free energy	-1406.0537827	Eh

Report data

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