/GSH GSH-H_tt_235_OptFreq

Title:	/GSH GSH-H_tt_235_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302248
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_235_OptFreq
N	-2.375991	1.899713	1.972762
H	-2.064553	2.836302	1.782911
C	-3.552516	1.714235	2.793701
H	-3.496372	0.750863	3.298073
C	-4.875406	1.745817	2.041812
O	-5.924696	1.506659	2.563597
C	-1.901161	0.887488	1.220009
C	-0.833111	1.259541	0.179045
O	-2.292865	-0.262512	1.298887
N	-0.052601	0.056027	-0.040433
H	-0.164764	2.035809	0.552918
C	-1.574239	1.749269	-1.071738
H	-0.580293	-0.799778	0.073463
H	-2.199684	0.945098	-1.462961
H	-2.241778	2.564040	-0.792135
O	-4.744111	2.090383	0.743240
H	-5.634063	2.086698	0.365278
H	-3.590647	2.489048	3.559286
S	-0.540506	2.288874	-2.455246
H	0.342479	3.015038	-1.759595
C	1.277159	0.022313	-0.022358
O	1.969471	1.054540	0.014284
C	1.955391	-1.333166	-0.015480
H	2.556065	-1.341949	0.897999
H	1.227314	-2.137544	0.085240
C	2.852473	-1.640039	-1.236555
H	2.258135	-2.120084	-2.012464
H	3.603863	-2.370905	-0.929973
C	3.554466	-0.471083	-1.923715
H	4.276978	-0.860537	-2.644220
N	4.289491	0.413651	-0.963690
H	3.527690	0.781881	-0.314164
H	5.032041	-0.068255	-0.464392
C	2.635479	0.499036	-2.677666
O	2.969482	1.637981	-2.873993
O	1.497207	-0.060955	-3.040306
H	0.854209	0.646592	-3.262153
H	4.663211	1.215307	-1.476452

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	1.446566
N1	C7	1.347850
N1	H2	1.005105
C3	C5	1.521963
C3	H18	1.089913
C3	H4	1.088866
C5	O16	1.349909
C5	O6	1.196021
C7	C8	1.537127
C7	O9	1.217437
C8	C12	1.534132
C8	N10	1.451142
C8	H11	1.090441
N10	C21	1.330310
N10	H13	1.011847
C12	S19	1.809384
C12	H14	1.091296
C12	H15	1.089788
O16	H17	0.966894
S19	H20	1.338248
C21	C23	1.515708
C21	O22	1.243435
C23	C26	1.545947
C23	H24	1.093312
C23	H25	1.089617
C26	C29	1.526906
C26	H28	1.092128
C26	H27	1.088906
C29	C34	1.534311
C29	N31	1.498220
C29	H30	1.092165
N31	H32	1.066686
N31	H38	1.022372
N31	H33	1.016323
C34	O36	1.319379
C34	O35	1.203037
O36	H37	0.981471

Total SCF energy

	Value	Units
Total Energy	-1406.24429216	Eh
Nuclear Repulsion	1843.26651056	Eh
Electronic Energy	-3249.51080273	Eh
One Electron Energy	-5570.81787703	Eh
Two Electron Energy	2321.30707430	Eh
Potential Energy	-2806.89787107	Eh
Kinetic Energy	1400.65357891	Eh
Virial Ratio	2.00399150
Dispersion correction	-0.080572183	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.88577	-8.00164	4.88413
y	-5.47553	4.64917	-0.82636
z	1.27672	-1.67387	-0.39714
μ [Debye]			12.63130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24429216	Eh
Final Single Point Energy	-1406.33045258
Nuclear Repulsion	1843.26651056	Eh
Zero point vibrational energy	0.31038538	Eh
Dispersion correction	-0.080572183	Eh


Total enthalpy	-1405.99606337	Eh
Final Gibbs free energy	-1406.06164348	Eh

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