/GSH GSH-H_ct_245_OptFreq

Title:	/GSH GSH-H_ct_245_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302895
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_245_OptFreq
N	-1.317344	-2.793422	2.028907
H	-1.945439	-3.233891	1.381149
C	-0.849223	-3.536130	3.174779
H	-0.921600	-2.948283	4.088642
C	0.602550	-3.943898	2.978048
O	1.077123	-4.164609	1.873700
C	-0.590218	-1.704932	1.660418
C	-0.891870	-1.086092	0.283209
O	0.284773	-1.274429	2.387190
N	0.020525	-0.010637	-0.006066
H	-1.875195	-0.617394	0.360987
C	-1.013443	-2.202359	-0.798757
H	-0.343692	0.926328	0.057641
H	-0.430650	-3.081133	-0.516857
H	-2.053279	-2.526766	-0.855608
O	1.275369	-4.050306	4.100620
H	2.205474	-4.266579	3.915956
H	-1.447645	-4.440237	3.297279
S	-0.423098	-1.787538	-2.447615
H	-1.153294	-0.682077	-2.630065
C	1.386882	-0.029797	-0.024689
O	2.030917	0.995708	-0.061922
C	2.118237	-1.369642	-0.037895
H	1.427341	-2.209482	0.003056
H	2.646239	-1.400682	-0.995974
C	3.090721	-1.406406	1.141001
H	2.509857	-1.435833	2.063271
H	3.677469	-0.488311	1.150728
C	4.075455	-2.585797	1.114074
H	4.921474	-2.385960	0.455990
N	3.413770	-3.845066	0.642514
H	2.551378	-4.046207	1.218633
H	3.129826	-3.750633	-0.330783
C	4.547558	-2.863233	2.530793
O	4.103040	-3.768062	3.198688
O	5.443205	-1.981766	2.931320
H	5.674774	-2.147953	3.857292
H	4.039522	-4.644967	0.723802

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	1.443529
N1	C7	1.359892
N1	H2	1.004045
C3	C5	1.520731
C3	H18	1.091112
C3	H4	1.089012
C5	O16	1.313079
C5	O6	1.222095
C7	C8	1.539695
C7	O9	1.216199
C8	C12	1.559321
C8	N10	1.439704
C8	H11	1.092088
N10	C21	1.366618
N10	H13	1.007281
C12	S19	1.799810
C12	H14	1.091494
C12	H15	1.090748
O16	H17	0.972610
S19	H20	1.337355
C21	C23	1.526512
C21	O22	1.211539
C23	C26	1.528683
C23	H25	1.094379
C23	H24	1.088276
C26	C29	1.536681
C26	H27	1.090344
C26	H28	1.089617
C29	C34	1.518863
C29	N31	1.498651
C29	H30	1.090302
N31	H32	1.056452
N31	H38	1.018830
N31	H33	1.018258
C34	O36	1.318935
C34	O35	1.209295
O36	H37	0.968848

Total SCF energy

	Value	Units
Total Energy	-1406.22780835	Eh
Nuclear Repulsion	1941.21735804	Eh
Electronic Energy	-3347.44516640	Eh
One Electron Energy	-5766.08310446	Eh
Two Electron Energy	2418.63793807	Eh
Potential Energy	-2806.88469701	Eh
Kinetic Energy	1400.65688866	Eh
Virial Ratio	2.00397736
Dispersion correction	-0.084502457	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44708	2.27745	0.83037
y	-3.97593	1.10837	-2.86755
z	-2.86013	3.08483	0.22470
μ [Debye]			7.60965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22780835	Eh
Final Single Point Energy	-1406.31811093
Nuclear Repulsion	1941.21735804	Eh
Zero point vibrational energy	0.31145614	Eh
Dispersion correction	-0.084502457	Eh


Total enthalpy	-1405.98297806	Eh
Final Gibbs free energy	-1406.04754265	Eh

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