/GSH GSH-H_tt_032_OptFreq

Title:	/GSH GSH-H_tt_032_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302446
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_032_OptFreq
N	-2.903153	1.939264	1.008661
H	-2.605564	2.890969	0.851756
C	-4.111274	1.772819	1.784533
H	-4.874699	1.228100	1.224423
C	-4.633850	3.146449	2.139760
O	-4.097921	4.173604	1.812150
C	-2.206280	0.889179	0.554152
C	-0.988697	1.220836	-0.321633
O	-2.510855	-0.274594	0.760717
N	-0.140063	0.044470	-0.281810
H	-0.431120	2.069152	0.076558
C	-1.480139	1.520476	-1.743341
H	-0.639087	-0.823394	-0.131868
H	-2.050074	0.664939	-2.107277
H	-2.134040	2.391570	-1.714956
O	-5.755428	3.073571	2.857564
H	-6.046235	3.973971	3.056607
H	-3.924379	1.208287	2.700934
S	-0.081023	1.837911	-2.856561
H	-0.800337	1.829348	-3.983984
C	1.181828	0.076721	-0.339382
O	1.800335	1.160898	-0.381607
C	1.879942	-1.265552	-0.393329
H	1.351253	-1.959597	0.262998
H	1.748770	-1.655882	-1.405915
C	3.363495	-1.276008	-0.010293
H	3.674013	-2.318611	0.054351
H	3.505761	-0.845802	0.984744
C	4.340231	-0.594903	-0.975784
H	5.357733	-0.896011	-0.714299
N	4.262437	0.894566	-0.868690
H	3.194819	1.132268	-0.679444
H	4.814520	1.233559	-0.085325
C	4.142407	-1.050430	-2.419395
O	3.839107	-2.167515	-2.712167
O	4.392354	-0.065293	-3.298359
H	4.291648	-0.413595	-4.195709
H	4.590995	1.343136	-1.722012

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	1.445420
N1	C7	1.339735
N1	H2	1.009416
C3	C5	1.511996
C3	H18	1.092436
C3	H4	1.092364
C5	O16	1.333601
C5	O6	1.203992
C7	C8	1.536068
C7	O9	1.220575
C8	C12	1.533803
C8	N10	1.451069
C8	H11	1.090453
N10	C21	1.323537
N10	H13	1.012272
C12	S19	1.815916
C12	H14	1.090513
C12	H15	1.089586
O16	H17	0.966906
S19	H20	1.337374
C21	C23	1.513925
C21	O22	1.248909
C23	C26	1.532239
C23	H25	1.093112
C23	H24	1.091776
C26	C29	1.533000
C26	H28	1.093351
C26	H27	1.089780
C29	C34	1.526647
C29	N31	1.495339
C29	H30	1.092864
N31	H32	1.110011
N31	H38	1.018491
N31	H33	1.016549
C34	O36	1.343706
C34	O35	1.193979
O36	H37	0.967829

Total SCF energy

	Value	Units
Total Energy	-1406.25275106	Eh
Nuclear Repulsion	1784.67607459	Eh
Electronic Energy	-3190.92882565	Eh
One Electron Energy	-5454.47435724	Eh
Two Electron Energy	2263.54553159	Eh
Potential Energy	-2806.90635950	Eh
Kinetic Energy	1400.65360844	Eh
Virial Ratio	2.00399752
Dispersion correction	-0.076003842	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.21352	-4.46551	3.74801
y	-3.78151	3.65520	-0.12630
z	0.55632	-0.77317	-0.21684
μ [Debye]			9.54801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25275106	Eh
Final Single Point Energy	-1406.33493388
Nuclear Repulsion	1784.67607459	Eh
Zero point vibrational energy	0.30868507	Eh
Dispersion correction	-0.076003842	Eh


Total enthalpy	-1406.00205828	Eh
Final Gibbs free energy	-1406.06865538	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License