/GSH GSH-H_tc_137_OptFreq

Title:	/GSH GSH-H_tc_137_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302708
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_137_OptFreq
N	-0.324230	3.234324	-1.491395
H	-0.213303	3.493637	-2.462744
C	0.420260	4.071181	-0.579959
H	0.030688	5.091548	-0.595486
C	1.893686	4.129280	-0.949019
O	2.398931	3.586431	-1.905680
C	-0.547601	1.900630	-1.382737
C	-0.985864	1.212337	-0.072058
O	-0.532220	1.193640	-2.388055
N	-0.141913	0.039723	0.084422
H	-1.981085	0.844699	-0.333945
C	-1.114031	2.001837	1.229792
H	-0.568218	-0.866245	0.160221
H	-0.130269	2.208075	1.649374
H	-1.635342	2.944778	1.070709
O	2.564019	4.893908	-0.098524
H	3.491864	4.931348	-0.369219
H	0.353909	3.718127	0.441331
S	-1.972294	1.041344	2.501770
H	-3.210898	1.219507	2.026613
C	1.186071	0.157883	-0.083019
O	1.717241	1.263040	-0.191169
C	1.982869	-1.105287	-0.289225
H	2.922746	-1.008514	0.255391
H	1.456109	-1.981802	0.090613
C	2.264804	-1.303520	-1.789164
H	1.331173	-1.460195	-2.337761
H	2.852580	-2.213869	-1.900027
C	3.050011	-0.158895	-2.450070
H	3.753809	0.267235	-1.734253
N	2.189214	0.954542	-2.957107
H	1.173543	0.792867	-2.848341
H	2.366126	1.849695	-2.474818
C	3.852373	-0.635606	-3.660835
O	3.709507	-0.167883	-4.760416
O	4.715024	-1.591212	-3.339930
H	5.210018	-1.847061	-4.131587
H	2.397495	1.063984	-3.957985

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	1.444060
N1	C7	1.356628
N1	H2	1.011468
C3	C5	1.520054
C3	H4	1.092317
C3	H18	1.082628
C5	O16	1.325649
C5	O6	1.210437
C7	C8	1.543924
C7	O9	1.229120
C8	C12	1.527924
C8	N10	1.453191
C8	H11	1.092798
N10	C21	1.343704
N10	H13	1.004121
C12	S19	1.810274
C12	H14	1.089207
C12	H15	1.089133
O16	H17	0.967251
S19	H20	1.338528
C21	C23	1.507649
C21	O22	1.230939
C23	C26	1.539026
C23	H25	1.090886
C23	H24	1.090569
C26	C29	1.537372
C26	H27	1.094154
C26	H28	1.089269
C29	C34	1.528722
C29	N31	1.495928
C29	H30	1.090556
N31	H32	1.034194
N31	H33	1.032085
N31	H38	1.028161
C34	O36	1.326774
C34	O35	1.203434
O36	H37	0.968090

Total SCF energy

	Value	Units
Total Energy	-1406.24888442	Eh
Nuclear Repulsion	1884.98859346	Eh
Electronic Energy	-3291.23747788	Eh
One Electron Energy	-5653.18412623	Eh
Two Electron Energy	2361.94664834	Eh
Potential Energy	-2807.73733710	Eh
Kinetic Energy	1401.48845268	Eh
Virial Ratio	2.00339670
Dispersion correction	-0.082852963	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02333	1.94237	0.91904
y	-3.01782	2.54466	-0.47316
z	1.05124	-1.68107	-0.62984
μ [Debye]			3.07675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24888442	Eh
Final Single Point Energy	-1406.33620026
Nuclear Repulsion	1884.98859346	Eh
Zero point vibrational energy	0.31183793	Eh
Dispersion correction	-0.082852963	Eh


Total enthalpy	-1405.99839105	Eh
Final Gibbs free energy	-1406.06614941	Eh

Report data

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