/GSH GSH-H_ct_096_OptFreq

Title:	/GSH GSH-H_ct_096_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303037
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_ct_096_OptFreq
N	-2.077424	-2.266897	-1.970718
H	-2.874434	-2.317606	-1.362477
C	-2.291423	-2.550937	-3.368797
H	-1.359224	-2.866657	-3.833616
C	-2.821328	-1.332311	-4.109994
O	-3.160811	-0.306414	-3.582894
C	-1.006864	-1.532195	-1.589339
C	-0.951956	-1.117997	-0.099876
O	-0.091139	-1.264640	-2.347493
N	-0.054302	0.003054	0.074205
H	-0.564453	-1.983283	0.446302
C	-2.310586	-0.748347	0.505680
H	-0.490887	0.915125	-0.002882
H	-3.005026	-1.586638	0.459604
H	-2.168167	-0.532831	1.565008
O	-2.878093	-1.559450	-5.424232
H	-3.241384	-0.772753	-5.853533
H	-3.009602	-3.364495	-3.476878
S	-3.040744	0.751130	-0.194728
H	-3.146728	0.323273	-1.463539
C	1.278263	0.002739	0.000206
O	1.890760	1.083993	-0.003575
C	2.000451	-1.327696	-0.021224
H	1.834075	-1.805886	0.948742
H	1.539524	-1.965048	-0.772079
C	3.510331	-1.249067	-0.263009
H	3.888624	-2.270858	-0.293390
H	4.007648	-0.760845	0.578814
C	3.973954	-0.554017	-1.552979
H	4.972999	-0.909473	-1.813200
N	4.037855	0.927833	-1.376026
H	3.888083	1.375365	-2.284964
H	3.203470	1.171374	-0.734120
C	3.085482	-0.779784	-2.775312
O	2.742096	0.122355	-3.490391
O	2.787821	-2.060794	-2.943732
H	2.154168	-2.130343	-3.672941
H	4.915493	1.233510	-0.966911

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	1.442602
N1	C7	1.353269
N1	H2	1.003869
C3	C5	1.521585
C3	H18	1.090568
C3	H4	1.088453
C5	O16	1.334929
C5	O6	1.202309
C7	C8	1.546957
C7	O9	1.218579
C8	C12	1.532715
C8	N10	1.446666
C8	H11	1.094161
N10	C21	1.334618
N10	H13	1.014112
C12	S19	1.808904
C12	H15	1.090370
C12	H14	1.089542
O16	H17	0.967043
S19	H20	1.343196
C21	C23	1.513959
C21	O22	1.242689
C23	C26	1.531137
C23	H24	1.094158
C23	H25	1.087407
C26	C29	1.536901
C26	H28	1.092864
C26	H27	1.089993
C29	C34	1.527891
C29	N31	1.493745
C29	H30	1.091858
N31	H33	1.080534
N31	H32	1.024151
N31	H38	1.015412
C34	O36	1.325879
C34	O35	1.201294
O36	H37	0.968555

Total SCF energy

	Value	Units
Total Energy	-1406.25279005	Eh
Nuclear Repulsion	1878.55020936	Eh
Electronic Energy	-3284.80299941	Eh
One Electron Energy	-5641.86339278	Eh
Two Electron Energy	2357.06039337	Eh
Potential Energy	-2806.92197983	Eh
Kinetic Energy	1400.66918979	Eh
Virial Ratio	2.00398638
Dispersion correction	-0.081385573	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.23222	-6.14873	3.08350
y	-5.58936	4.39451	-1.19485
z	7.13371	-6.38900	0.74472
μ [Debye]			8.61600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25279005	Eh
Final Single Point Energy	-1406.33979023
Nuclear Repulsion	1878.55020936	Eh
Zero point vibrational energy	0.31048011	Eh
Dispersion correction	-0.081385573	Eh


Total enthalpy	-1406.00554262	Eh
Final Gibbs free energy	-1406.07055905	Eh

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