/GSH GSH-H_tc_328_OptFreq

Title:	/GSH GSH-H_tc_328_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302525
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_tc_328_OptFreq
N	-1.794955	0.960130	-2.179536
H	-2.532407	1.340735	-2.754288
C	-1.202440	-0.261213	-2.664697
H	-1.401658	-1.127686	-2.034292
C	0.291385	-0.231354	-2.917761
O	0.876192	-1.277707	-3.160820
C	-1.919192	1.433719	-0.891288
C	-0.885640	1.138536	0.210029
O	-2.798826	2.219946	-0.624420
N	0.031271	0.021379	-0.034559
H	-1.483494	0.883368	1.088919
C	-0.216126	2.486869	0.514707
H	-0.378275	-0.887214	0.111215
H	-0.983753	3.137161	0.924584
H	0.576467	2.371641	1.245947
O	0.952212	0.899542	-2.911775
H	0.478457	1.656414	-2.488448
H	-1.652862	-0.491683	-3.633088
S	0.495783	3.317140	-0.933966
H	-0.594747	4.027717	-1.249484
C	1.400237	0.031966	-0.029794
O	2.080986	1.037415	-0.024647
C	2.036078	-1.354648	-0.086710
H	1.871805	-1.841777	0.878487
H	1.517881	-1.966191	-0.829463
C	3.541269	-1.285061	-0.339504
H	3.966822	-2.292848	-0.305229
H	4.018566	-0.718867	0.458618
C	3.956389	-0.598109	-1.635690
H	3.470803	0.377176	-1.707573
N	3.537319	-1.369925	-2.854290
H	3.802660	-2.351010	-2.777432
H	2.490442	-1.312276	-3.011259
C	5.461830	-0.342884	-1.670254
O	6.120940	-0.116982	-0.703562
O	5.935068	-0.365332	-2.934290
H	6.877105	-0.145007	-2.914712
H	4.008936	-0.993303	-3.676922

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	1.441573
N1	C7	1.378152
N1	H2	1.009473
C3	C5	1.515403
C3	H18	1.092601
C3	H4	1.089896
C5	O16	1.309830
C5	O6	1.223083
C7	C8	1.538916
C7	O9	1.209598
C8	C12	1.535930
C8	N10	1.465807
C8	H11	1.093155
N10	C21	1.369015
N10	H13	1.007233
C12	S19	1.815163
C12	H14	1.086338
C12	H15	1.084524
O16	H17	0.988183
S19	H20	1.339301
C21	C23	1.526510
C21	O22	1.214238
C23	C26	1.527857
C23	H24	1.093566
C23	H25	1.092792
C26	C29	1.524574
C26	H27	1.094488
C26	H28	1.088755
C29	C34	1.527314
C29	N31	1.502100
C29	H30	1.091852
N31	H33	1.060148
N31	H38	1.020289
N31	H32	1.019235
C34	O36	1.349906
C34	O35	1.191617
O36	H37	0.967657

Total SCF energy

	Value	Units
Total Energy	-1406.22552708	Eh
Nuclear Repulsion	1942.74464140	Eh
Electronic Energy	-3348.97016849	Eh
One Electron Energy	-5768.95489666	Eh
Two Electron Energy	2419.98472817	Eh
Potential Energy	-2806.87585487	Eh
Kinetic Energy	1400.65032778	Eh
Virial Ratio	2.00398044
Dispersion correction	-0.086012910	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64515	1.56687	0.92172
y	-8.69127	5.72624	-2.96503
z	0.78770	-2.40121	-1.61351
μ [Debye]			8.89424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22552708	Eh
Final Single Point Energy	-1406.3171555
Nuclear Repulsion	1942.7446414	Eh
Zero point vibrational energy	0.31118731	Eh
Dispersion correction	-0.086012910	Eh


Total enthalpy	-1405.98322601	Eh
Final Gibbs free energy	-1406.04733325	Eh

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