/GSH GSH-H_tc_192_OptFreq

Title:	/GSH GSH-H_tc_192_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302656
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_tc_192_OptFreq
N	-2.831986	1.874433	1.141085
H	-3.667581	1.625872	1.649624
C	-2.443106	3.270705	1.133667
H	-1.666108	3.484631	1.875631
C	-3.589825	4.216373	1.445927
O	-3.512925	5.398391	1.277362
C	-2.114665	0.837561	0.664931
C	-0.864277	1.153870	-0.168933
O	-2.446604	-0.326379	0.811024
N	-0.022068	-0.022296	-0.088436
H	-0.304369	2.002564	0.220458
C	-1.311184	1.414779	-1.617559
H	-0.530532	-0.892070	0.002988
H	-1.906719	0.565589	-1.958556
H	-1.953197	2.293798	-1.664640
O	-4.663209	3.589468	1.955539
H	-5.335114	4.257694	2.147860
H	-2.061226	3.577781	0.160678
S	0.036956	1.563193	-2.807234
H	0.537741	2.715084	-2.345436
C	1.301114	0.005105	-0.055929
O	1.940716	1.074339	-0.007437
C	1.997163	-1.340985	-0.109239
H	1.355435	-2.092755	0.352631
H	2.066553	-1.615597	-1.167039
C	3.373988	-1.384359	0.564895
H	3.629711	-2.426864	0.753241
H	3.334531	-0.891073	1.538842
C	4.539463	-0.792873	-0.236160
H	5.473370	-1.018636	0.282196
N	4.427211	0.686389	-0.396858
H	4.701786	0.925808	-1.355393
H	3.372825	0.961375	-0.238909
C	4.661629	-1.366177	-1.645416
O	4.738613	-0.670478	-2.623144
O	4.684770	-2.693207	-1.637422
H	4.799728	-3.012891	-2.544319
H	5.013413	1.190036	0.261917

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	1.449434
N1	C7	1.347730
N1	H2	1.009264
C3	C5	1.518802
C3	H4	1.095445
C3	H18	1.089420
C5	O16	1.343454
C5	O6	1.196451
C7	C8	1.535855
C7	O9	1.219132
C8	C12	1.538284
C8	N10	1.448849
C8	H11	1.088763
N10	C21	1.323865
N10	H13	1.011633
C12	S19	1.804116
C12	H14	1.091817
C12	H15	1.089528
O16	H17	0.966938
S19	H20	1.338244
C21	C23	1.516339
C21	O22	1.246878
C23	C26	1.533618
C23	H25	1.095065
C23	H24	1.091007
C26	C29	1.532931
C26	H28	1.092456
C26	H27	1.089810
C29	C34	1.526304
C29	N31	1.492193
C29	H30	1.091716
N31	H33	1.101043
N31	H32	1.025428
N31	H38	1.015518
C34	O36	1.327256
C34	O35	1.202446
O36	H37	0.968440

Total SCF energy

	Value	Units
Total Energy	-1406.24761847	Eh
Nuclear Repulsion	1762.90422884	Eh
Electronic Energy	-3169.15184731	Eh
One Electron Energy	-5410.38509548	Eh
Two Electron Energy	2241.23324817	Eh
Potential Energy	-2806.88878583	Eh
Kinetic Energy	1400.64116735	Eh
Virial Ratio	2.00400277
Dispersion correction	-0.076724848	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.30362	-5.35494	3.94868
y	-3.94962	2.53087	-1.41876
z	2.95038	-2.13929	0.81110
μ [Debye]			10.86238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24761847	Eh
Final Single Point Energy	-1406.32893522
Nuclear Repulsion	1762.90422884	Eh
Zero point vibrational energy	0.30905045	Eh
Dispersion correction	-0.076724848	Eh


Total enthalpy	-1405.99629945	Eh
Final Gibbs free energy	-1406.06298796	Eh

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