/GSH GSH-H_ct_264_OptFreq

Title:	/GSH GSH-H_ct_264_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302877
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_264_OptFreq
N	-2.080314	-1.644471	-2.612361
H	-2.828772	-1.963052	-2.020728
C	-2.297833	-1.685286	-4.049399
H	-2.211747	-0.685902	-4.479533
C	-3.660264	-2.232247	-4.425357
O	-4.021707	-2.352250	-5.556694
C	-0.947412	-1.176414	-2.094776
C	-0.774770	-1.218503	-0.561983
O	-0.034051	-0.753077	-2.809485
N	-0.054281	-0.038182	-0.138332
H	-0.147862	-2.089957	-0.365696
C	-2.061087	-1.381360	0.244590
H	-0.548346	0.841881	-0.202295
H	-2.755112	-0.564530	0.034747
H	-2.540782	-2.327033	-0.006064
O	-4.408672	-2.562494	-3.350587
H	-5.256392	-2.898014	-3.673235
H	-1.544775	-2.307685	-4.535616
S	-1.613704	-1.405985	2.003066
H	-2.680107	-2.098977	2.416154
C	1.292042	0.112774	-0.070751
O	1.793877	1.231078	-0.117410
C	2.183920	-1.108330	0.046531
H	2.998987	-0.797677	0.701237
H	1.676937	-1.943398	0.529072
C	2.764827	-1.570627	-1.299563
H	1.999142	-2.045135	-1.916848
H	3.529047	-2.321374	-1.102153
C	3.424983	-0.452623	-2.109672
H	4.096222	0.126218	-1.471080
N	2.422564	0.498996	-2.685953
H	1.490592	0.039876	-2.788330
H	2.293146	1.289116	-2.047398
C	4.242822	-0.959114	-3.294990
O	4.107381	-0.517602	-4.406008
O	5.114468	-1.893153	-2.938747
H	5.634053	-2.150183	-3.714302
H	2.752954	0.791587	-3.611071

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	1.453980
N1	C7	1.330578
N1	H2	1.005839
C3	C5	1.515496
C3	H4	1.091419
C3	H18	1.091276
C5	O16	1.350670
C5	O6	1.193719
C7	C8	1.543059
C7	O9	1.234606
C8	C12	1.526988
C8	N10	1.446286
C8	H11	1.091318
N10	C21	1.356444
N10	H13	1.011287
C12	S19	1.814661
C12	H14	1.092207
C12	H15	1.089602
O16	H17	0.967111
S19	H20	1.337197
C21	C23	1.516673
C21	O22	1.226629
C23	C26	1.537251
C23	H24	1.090633
C23	H25	1.089594
C26	C29	1.530364
C26	H27	1.092004
C26	H28	1.089323
C29	C34	1.526556
C29	N31	1.497505
C29	H30	1.092437
N31	H32	1.043956
N31	H38	1.024993
N31	H33	1.024105
C34	O36	1.326312
C34	O35	1.203178
O36	H37	0.968255

Total SCF energy

	Value	Units
Total Energy	-1406.24595108	Eh
Nuclear Repulsion	1810.64590808	Eh
Electronic Energy	-3216.89185916	Eh
One Electron Energy	-5504.63556006	Eh
Two Electron Energy	2287.74370090	Eh
Potential Energy	-2806.91401156	Eh
Kinetic Energy	1400.66806047	Eh
Virial Ratio	2.00398231
Dispersion correction	-0.078942117	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.96950	-2.11148	0.85802
y	-1.56388	0.98136	-0.58253
z	3.86763	-3.70184	0.16579
μ [Debye]			2.66952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24595108	Eh
Final Single Point Energy	-1406.3300071
Nuclear Repulsion	1810.64590808	Eh
Zero point vibrational energy	0.31081787	Eh
Dispersion correction	-0.078942117	Eh


Total enthalpy	-1405.99442284	Eh
Final Gibbs free energy	-1406.06070452	Eh

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