/GSH GSH-H_tt_291_OptFreq

Title:	/GSH GSH-H_tt_291_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302197
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_291_OptFreq
N	0.140096	3.109748	-1.711304
H	-0.066463	3.743018	-0.953939
C	0.821363	3.608301	-2.899008
H	0.230572	3.396262	-3.792327
C	2.206240	2.962299	-3.010282
O	3.230847	3.487276	-2.672766
C	-0.216268	1.828990	-1.606703
C	-0.738626	1.279137	-0.263517
O	-0.091261	1.029718	-2.538426
N	0.009866	0.041714	-0.022203
H	-1.773656	0.983258	-0.446943
C	-0.684824	2.172080	0.978851
H	-0.472233	-0.833361	-0.132283
H	-1.024903	1.582410	1.829104
H	0.343086	2.473206	1.177852
O	2.212817	1.700043	-3.484672
H	1.292270	1.339266	-3.434568
H	0.956626	4.681314	-2.797067
S	-1.634649	3.706964	0.883256
H	-2.803857	3.170022	0.511637
C	1.351280	0.044766	-0.077624
O	1.976468	1.111773	-0.104982
C	2.068775	-1.284210	-0.144288
H	2.671649	-1.382877	0.762448
H	1.352102	-2.106059	-0.143002
C	2.958307	-1.412143	-1.394748
H	2.403799	-1.114074	-2.289370
H	3.208928	-2.464428	-1.525205
C	4.300305	-0.676134	-1.353610
H	4.762897	-0.806378	-0.371035
N	4.150221	0.792777	-1.563830
H	3.739270	1.012427	-2.480801
H	3.452817	1.140041	-0.863491
C	5.282386	-1.269378	-2.366650
O	5.333653	-2.432717	-2.628865
O	6.091050	-0.326184	-2.875490
H	6.718417	-0.747739	-3.480040
H	5.034890	1.290782	-1.496264

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	1.457162
N1	C7	1.333521
N1	H2	1.008613
C3	C5	1.532183
C3	H4	1.091794
C3	H18	1.086299
C5	O16	1.348473
C5	O6	1.199724
C7	C8	1.542513
C7	O9	1.233925
C8	C12	1.530921
C8	N10	1.466182
C8	H11	1.092006
N10	C21	1.342562
N10	H13	1.005133
C12	S19	1.807533
C12	H15	1.089439
C12	H14	1.089172
O16	H17	0.989989
S19	H20	1.339199
C21	C23	1.511761
C21	O22	1.236977
C23	C26	1.539897
C23	H24	1.093326
C23	H25	1.090439
C26	C29	1.531130
C26	H27	1.093925
C26	H28	1.089557
C29	C34	1.530579
C29	N31	1.491448
C29	H30	1.093805
N31	H33	1.047587
N31	H32	1.028573
N31	H38	1.017454
C34	O36	1.342561
C34	O35	1.193626
O36	H37	0.967873

Total SCF energy

	Value	Units
Total Energy	-1406.25017526	Eh
Nuclear Repulsion	1903.28346706	Eh
Electronic Energy	-3309.53364232	Eh
One Electron Energy	-5689.80715208	Eh
Two Electron Energy	2380.27350977	Eh
Potential Energy	-2806.90262105	Eh
Kinetic Energy	1400.65244580	Eh
Virial Ratio	2.00399652
Dispersion correction	-0.082891058	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54929	1.71806	0.16877
y	-4.85604	3.82777	-1.02827
z	3.75184	-2.99371	0.75814
μ [Debye]			3.27547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25017526	Eh
Final Single Point Energy	-1406.3387392
Nuclear Repulsion	1903.28346706	Eh
Zero point vibrational energy	0.31136661	Eh
Dispersion correction	-0.082891058	Eh


Total enthalpy	-1406.00393199	Eh
Final Gibbs free energy	-1406.06831069	Eh

Report data

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