/GSH GSH-H_tt_104_OptFreq

Title:	/GSH GSH-H_tt_104_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302375
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_104_OptFreq
N	0.507767	2.685125	1.610732
H	1.139231	2.687751	0.821820
C	0.976574	3.209136	2.865478
H	1.563432	4.111394	2.698069
C	1.816012	2.222267	3.655385
O	1.899584	1.030436	3.441121
C	-0.493514	1.786792	1.571559
C	-0.792058	1.179582	0.189774
O	-1.125428	1.436890	2.560421
N	-0.019664	-0.040534	0.025598
H	-0.516961	1.891134	-0.592509
C	-2.282012	0.860380	0.071871
H	-0.540157	-0.901870	0.016416
H	-2.861724	1.741128	0.339480
H	-2.518766	0.595632	-0.956535
O	2.457834	2.823751	4.645278
H	2.958403	2.166761	5.148923
H	0.126764	3.479601	3.495794
S	-2.812017	-0.512276	1.151760
H	-3.237146	-1.331202	0.181831
C	1.339151	-0.073053	-0.017971
O	2.016401	0.938467	-0.051088
C	1.945675	-1.459258	0.073155
H	1.326579	-2.194315	-0.448701
H	2.911454	-1.416694	-0.428047
C	2.171693	-1.902361	1.528377
H	2.733107	-1.138809	2.072876
H	2.791738	-2.797626	1.506033
C	0.904390	-2.264280	2.318701
H	0.191434	-2.783719	1.672930
N	0.201286	-1.089793	2.919267
H	-0.042931	-1.343666	3.885413
H	0.804882	-0.247749	2.980805
C	1.190547	-3.205834	3.491609
O	0.842019	-2.960082	4.616647
O	1.821771	-4.306011	3.105541
H	1.954957	-4.879333	3.874266
H	-0.656718	-0.827340	2.421282

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	1.438317
N1	C7	1.345771
N1	H2	1.010513
C3	C5	1.517406
C3	H18	1.092074
C3	H4	1.089265
C5	O16	1.324238
C5	O6	1.213818
C7	C8	1.538559
C7	O9	1.224579
C8	C12	1.528317
C8	N10	1.453351
C8	H11	1.092681
N10	C21	1.359902
N10	H13	1.006428
C12	S19	1.825171
C12	H15	1.088009
C12	H14	1.087841
O16	H17	0.967400
S19	H20	1.338707
C21	C23	1.515830
C21	O22	1.217759
C23	C26	1.537887
C23	H24	1.093582
C23	H25	1.088919
C26	C29	1.536767
C26	H27	1.093013
C26	H28	1.089245
C29	C34	1.531053
C29	N31	1.494809
C29	H30	1.093226
N31	H33	1.037860
N31	H32	1.028364
N31	H38	1.026178
C34	O36	1.325851
C34	O35	1.203153
O36	H37	0.968181

Total SCF energy

	Value	Units
Total Energy	-1406.25435744	Eh
Nuclear Repulsion	1940.23959911	Eh
Electronic Energy	-3346.49395655	Eh
One Electron Energy	-5763.67034916	Eh
Two Electron Energy	2417.17639261	Eh
Potential Energy	-2806.94977791	Eh
Kinetic Energy	1400.69542047	Eh
Virial Ratio	2.00396870
Dispersion correction	-0.084336180	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.36284	0.00214	0.36498
y	-2.42257	1.17448	-1.24808
z	-6.48459	6.20063	-0.28396
μ [Debye]			3.38313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25435744	Eh
Final Single Point Energy	-1406.34489388
Nuclear Repulsion	1940.23959911	Eh
Zero point vibrational energy	0.31164209	Eh
Dispersion correction	-0.084336180	Eh


Total enthalpy	-1406.00892703	Eh
Final Gibbs free energy	-1406.07366179	Eh

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