/GSH GSH-H_tt_093_OptFreq

Title:	/GSH GSH-H_tt_093_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302386
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_093_OptFreq
N	0.333694	2.556987	1.742835
H	1.133122	2.489290	1.124464
C	0.572629	2.902725	3.136598
H	1.403063	3.599820	3.200835
C	0.935129	1.621120	3.872313
O	2.075143	1.336978	4.187294
C	-0.765211	1.867917	1.380877
C	-0.744471	1.336593	-0.056239
O	-1.677332	1.615914	2.169058
N	-0.093970	0.034429	-0.034518
H	-0.140049	2.008880	-0.668992
C	-2.143817	1.232911	-0.668403
H	-0.713095	-0.764902	-0.043780
H	-2.698511	2.147982	-0.468393
H	-2.043811	1.137095	-1.749812
O	-0.048772	0.755256	4.061881
H	-0.867920	1.072216	3.606529
H	-0.324523	3.353851	3.561270
S	-3.120212	-0.203320	-0.161013
H	-3.321613	0.183649	1.102727
C	1.238550	-0.116465	0.113401
O	2.004650	0.832073	0.240826
C	1.757759	-1.545000	0.153019
H	0.947798	-2.272344	0.119448
H	2.371092	-1.686073	-0.738892
C	2.644455	-1.740190	1.385410
H	3.392066	-0.943338	1.374156
H	3.168469	-2.697036	1.329757
C	1.865620	-1.645047	2.706276
H	1.080677	-0.891817	2.634146
N	2.751023	-1.240238	3.845354
H	3.734967	-1.281575	3.587429
H	2.522552	-0.256588	4.149071
C	1.211909	-2.953113	3.138522
O	1.483949	-3.498637	4.175571
O	0.326346	-3.389859	2.251285
H	-0.061819	-4.215586	2.576763
H	2.592453	-1.904505	4.614601

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	1.455747
N1	C7	1.346634
N1	H2	1.012942
C3	C5	1.521576
C3	H18	1.090295
C3	H4	1.086135
C5	O16	1.324280
C5	O6	1.216381
C7	C8	1.532331
C7	O9	1.231544
C8	C12	1.530903
C8	N10	1.455766
C8	H11	1.092136
N10	C21	1.349170
N10	H13	1.011104
C12	S19	1.809296
C12	H15	1.090242
C12	H14	1.088597
O16	H17	0.989350
S19	H20	1.336917
C21	C23	1.520480
C21	O22	1.225916
C23	C26	1.530724
C23	H25	1.091597
C23	H24	1.089125
C26	C29	1.536334
C26	H27	1.092713
C26	H28	1.092356
C29	C34	1.524864
C29	N31	1.498435
C29	H30	1.090272
N31	H33	1.054519
N31	H38	1.028657
N31	H32	1.018027
C34	O36	1.327463
C34	O35	1.202943
O36	H37	0.968728

Total SCF energy

	Value	Units
Total Energy	-1406.25158757	Eh
Nuclear Repulsion	1958.58866851	Eh
Electronic Energy	-3364.84025607	Eh
One Electron Energy	-5799.67147616	Eh
Two Electron Energy	2434.83122008	Eh
Potential Energy	-2806.91791513	Eh
Kinetic Energy	1400.66632756	Eh
Virial Ratio	2.00398757
Dispersion correction	-0.082615312	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.10579	-4.35173	1.75405
y	-0.08533	-0.80528	-0.89062
z	-2.89279	3.37028	0.47748
μ [Debye]			5.14542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25158757	Eh
Final Single Point Energy	-1406.34216681
Nuclear Repulsion	1958.58866851	Eh
Zero point vibrational energy	0.31203227	Eh
Dispersion correction	-0.082615312	Eh


Total enthalpy	-1406.00673247	Eh
Final Gibbs free energy	-1406.07052231	Eh

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