/GSH GSH-H_tt_363_OptFreq

Title:	/GSH GSH-H_tt_363_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302132
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_363_OptFreq
N	-0.215805	1.489511	2.333088
H	-0.132071	0.489135	2.331578
C	0.058161	2.217518	3.537715
H	-0.120703	3.276862	3.343230
C	1.483491	2.061236	4.022643
O	2.337838	1.377018	3.496114
C	-0.446176	2.135103	1.152029
C	-0.728361	1.229537	-0.054038
O	-0.508829	3.338382	1.048925
N	0.019149	-0.017855	0.007196
H	-0.423142	1.804173	-0.929772
C	-2.233744	0.949007	-0.106772
H	-0.481463	-0.864333	-0.225259
H	-2.758792	1.890540	-0.254810
H	-2.573875	0.528171	0.841985
O	1.690209	2.758320	5.131480
H	2.600086	2.628120	5.430587
H	-0.604915	1.923273	4.355585
S	-2.718392	-0.262352	-1.357177
H	-2.334109	0.443031	-2.428669
C	1.359176	-0.004221	-0.023784
O	1.972898	1.070057	-0.040517
C	2.080013	-1.332374	0.020752
H	1.360287	-2.151546	0.030273
H	2.661906	-1.432370	-0.897517
C	2.992616	-1.483253	1.251574
H	3.270859	-2.534073	1.326682
H	2.447162	-1.231974	2.164849
C	4.309898	-0.703181	1.250900
H	4.901014	-1.029869	2.110604
N	4.101037	0.767129	1.392182
H	3.689725	0.996379	2.306066
H	4.967958	1.279447	1.248974
C	5.161746	-1.009923	0.021269
O	5.148165	-2.063844	-0.540518
O	5.947928	0.028258	-0.309316
H	6.499947	-0.225924	-1.062596
H	3.363447	1.059346	0.683229

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	1.433938
N1	C7	1.365562
N1	H2	1.003875
C3	C5	1.513653
C3	H18	1.093234
C3	H4	1.091800
C5	O16	1.325963
C5	O6	1.214618
C7	C8	1.534365
C7	O9	1.209312
C8	C12	1.532206
C8	N10	1.455509
C8	H11	1.090997
N10	C21	1.340454
N10	H13	1.010531
C12	S19	1.807149
C12	H15	1.092214
C12	H14	1.088152
O16	H17	0.966588
S19	H20	1.339154
C21	C23	1.511813
C21	O22	1.237339
C23	C26	1.539653
C23	H25	1.091704
C23	H24	1.090476
C26	C29	1.530929
C26	H28	1.093038
C26	H27	1.089625
C29	C34	1.527000
C29	N31	1.491776
C29	H30	1.093268
N31	H38	1.063976
N31	H32	1.028065
N31	H33	1.017119
C34	O36	1.343573
C34	O35	1.194378
O36	H37	0.967866

Total SCF energy

	Value	Units
Total Energy	-1406.25911230	Eh
Nuclear Repulsion	1846.10603360	Eh
Electronic Energy	-3252.36514589	Eh
One Electron Energy	-5576.13142408	Eh
Two Electron Energy	2323.76627818	Eh
Potential Energy	-2806.92852092	Eh
Kinetic Energy	1400.66940863	Eh
Virial Ratio	2.00399074
Dispersion correction	-0.079114458	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.49938	0.88018	2.37957
y	-3.51236	2.55506	-0.95730
z	2.64219	-1.27864	1.36354
μ [Debye]			7.38349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2591123	Eh
Final Single Point Energy	-1406.3430781
Nuclear Repulsion	1846.1060336	Eh
Zero point vibrational energy	0.31032964	Eh
Dispersion correction	-0.079114458	Eh


Total enthalpy	-1406.00908496	Eh
Final Gibbs free energy	-1406.07498755	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License