/GSH GSH-H_tt_009_OptFreq

Title:	/GSH GSH-H_tt_009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302469
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_009_OptFreq
N	-3.266091	1.591506	-0.057520
H	-3.003987	2.561702	-0.061573
C	-4.656406	1.257953	-0.278358
H	-4.862118	0.270930	0.130916
C	-5.081781	1.238889	-1.739481
O	-6.128161	0.793176	-2.111066
C	-2.306404	0.658365	-0.213751
C	-0.860273	1.182017	-0.209058
O	-2.531894	-0.531343	-0.344882
N	-0.036775	-0.007237	-0.090580
H	-0.707258	1.824891	0.661435
C	-0.546570	1.994896	-1.474624
H	-0.565686	-0.867234	-0.197666
H	-1.341098	2.721936	-1.638807
H	0.395068	2.520358	-1.337289
O	-4.170549	1.802786	-2.557655
H	-4.521943	1.739485	-3.455772
H	-5.291704	1.975434	0.241965
S	-0.434639	0.882891	-2.905602
H	-0.204168	1.843434	-3.806111
C	1.283707	-0.006415	-0.036584
O	1.934575	1.052852	0.075186
C	1.960247	-1.357471	-0.151781
H	1.282441	-2.127545	0.218469
H	2.080078	-1.554052	-1.222579
C	3.298024	-1.479696	0.588614
H	3.525612	-2.538749	0.708332
H	3.213888	-1.063203	1.595257
C	4.515154	-0.852769	-0.100136
H	5.416602	-1.143120	0.443126
N	4.441271	0.636948	-0.140222
H	4.802164	0.951871	-1.046581
H	3.382222	0.922330	-0.051177
C	4.699878	-1.307728	-1.545214
O	4.852833	-0.533553	-2.452497
O	4.684501	-2.630441	-1.651408
H	4.839107	-2.875819	-2.575402
H	4.973907	1.067981	0.609390

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	1.446721
N1	C7	1.347650
N1	H2	1.004985
C3	C5	1.521903
C3	H18	1.090467
C3	H4	1.088135
C5	O16	1.348233
C5	O6	1.196514
C7	C8	1.538027
C7	O9	1.217968
C8	C12	1.536502
C8	N10	1.451382
C8	H11	1.092913
N10	C21	1.321586
N10	H13	1.015288
C12	S19	1.815704
C12	H14	1.089412
C12	H15	1.087039
O16	H17	0.966488
S19	H20	1.336666
C21	C23	1.515364
C21	O22	1.248266
C23	C26	1.533875
C23	H25	1.095268
C23	H24	1.090651
C26	C29	1.532586
C26	H28	1.092646
C26	H27	1.089827
C29	C34	1.526224
C29	N31	1.492087
C29	H30	1.091808
N31	H33	1.100435
N31	H32	1.025137
N31	H38	1.015583
C34	O36	1.327058
C34	O35	1.202458
O36	H37	0.968441

Total SCF energy

	Value	Units
Total Energy	-1406.25182279	Eh
Nuclear Repulsion	1782.30075110	Eh
Electronic Energy	-3188.55257389	Eh
One Electron Energy	-5449.62772546	Eh
Two Electron Energy	2261.07515157	Eh
Potential Energy	-2806.90430291	Eh
Kinetic Energy	1400.65248012	Eh
Virial Ratio	2.00399767
Dispersion correction	-0.077905121	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.40053	-6.16440	5.23613
y	1.38021	-0.90895	0.47126
z	7.14609	-5.46922	1.67687
μ [Debye]			14.02626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25182279	Eh
Final Single Point Energy	-1406.33389124
Nuclear Repulsion	1782.3007511	Eh
Zero point vibrational energy	0.30907432	Eh
Dispersion correction	-0.077905121	Eh


Total enthalpy	-1406.00112396	Eh
Final Gibbs free energy	-1406.06767797	Eh

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