/GSH GSH-H_tt_382_OptFreq

Title:	/GSH GSH-H_tt_382_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302115
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_382_OptFreq
N	0.567006	2.620252	-1.887333
H	0.964356	2.984577	-1.036903
C	1.352221	2.794440	-3.103601
H	0.689575	2.796728	-3.969685
C	2.361562	1.654005	-3.216553
O	3.557420	1.793789	-3.062217
C	-0.279042	1.581551	-1.768871
C	-0.758242	1.179765	-0.368232
O	-0.588858	0.875171	-2.729543
N	0.029724	-0.008772	-0.021105
H	-1.783520	0.835336	-0.497751
C	-0.743667	2.260128	0.709747
H	-0.436894	-0.897063	-0.089051
H	0.263778	2.608147	0.927493
H	-1.332860	3.111069	0.363630
O	1.856793	0.443563	-3.436313
H	0.863112	0.486223	-3.424274
H	1.890884	3.736302	-3.053575
S	-1.529338	1.710119	2.240120
H	-0.517295	0.949548	2.670603
C	1.384083	0.008655	-0.004900
O	2.022211	1.053236	0.000889
C	2.063279	-1.351079	-0.072218
H	1.581017	-2.037526	0.627577
H	1.844269	-1.761419	-1.065827
C	3.565162	-1.341033	0.223641
H	3.942327	-2.364078	0.134962
H	3.736094	-1.034690	1.255770
C	4.428352	-0.398391	-0.624207
H	4.101596	0.624233	-0.451288
N	4.303281	-0.640300	-2.104935
H	5.111526	-1.151575	-2.459557
H	3.452473	-1.149946	-2.335655
C	5.881224	-0.500119	-0.178657
O	6.221213	-0.312749	0.948731
O	6.711621	-0.829620	-1.188647
H	7.615345	-0.873920	-0.845218
H	4.216148	0.277463	-2.608572

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	1.458154
N1	C7	1.344890
N1	H2	1.006902
C3	C5	1.527128
C3	H4	1.090507
C3	H18	1.086170
C5	O16	1.329758
C5	O6	1.213852
C7	C8	1.533902
C7	O9	1.232010
C8	C12	1.526249
C8	N10	1.467654
C8	H11	1.089312
N10	C21	1.354568
N10	H13	1.005689
C12	S19	1.806054
C12	H15	1.091351
C12	H14	1.087877
O16	H17	0.994669
S19	H20	1.337167
C21	C23	1.521419
C21	O22	1.224088
C23	C26	1.530780
C23	H25	1.097088
C23	H24	1.092474
C26	C29	1.533792
C26	H27	1.093955
C26	H28	1.090117
C29	C34	1.523056
C29	N31	1.505562
C29	H30	1.087396
N31	H38	1.050491
N31	H32	1.020009
N31	H33	1.018256
C34	O36	1.348410
C34	O35	1.192352
O36	H37	0.967793

Total SCF energy

	Value	Units
Total Energy	-1406.23941068	Eh
Nuclear Repulsion	1899.64244753	Eh
Electronic Energy	-3305.88185822	Eh
One Electron Energy	-5682.33506245	Eh
Two Electron Energy	2376.45320424	Eh
Potential Energy	-2806.88460833	Eh
Kinetic Energy	1400.64519765	Eh
Virial Ratio	2.00399403
Dispersion correction	-0.082677187	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10623	0.35864	1.46486
y	-4.77940	3.08810	-1.69130
z	-1.19638	-0.16019	-1.35657
μ [Debye]			6.65086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23941068	Eh
Final Single Point Energy	-1406.32719449
Nuclear Repulsion	1899.64244753	Eh
Zero point vibrational energy	0.31103785	Eh
Dispersion correction	-0.082677187	Eh


Total enthalpy	-1405.99301458	Eh
Final Gibbs free energy	-1406.05788179	Eh

Report data

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