/GSH GSH-H_ct_088_OptFreq

Title:	/GSH GSH-H_ct_088_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303045
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_088_OptFreq
N	-1.516952	-3.353728	0.516774
H	-1.993314	-3.465022	-0.359471
C	-1.177912	-4.537905	1.260969
H	-1.194243	-4.315697	2.329330
C	0.206037	-5.063128	0.870697
O	0.791453	-4.711771	-0.117069
C	-0.796030	-2.222175	0.759606
C	-1.041311	-1.049590	-0.200571
O	-0.057454	-2.133593	1.716673
N	-0.049604	-0.004794	-0.059462
H	-1.970698	-0.606437	0.174993
C	-1.348754	-1.428388	-1.661297
H	-0.404844	0.936282	0.002397
H	-2.323078	-1.916908	-1.721151
H	-1.440022	-0.502283	-2.229032
O	0.733942	-5.980274	1.688743
H	0.180364	-6.128092	2.462758
H	-1.914991	-5.318200	1.061848
S	-0.135001	-2.405116	-2.583572
H	-0.092333	-3.476453	-1.778814
C	1.305983	-0.029949	-0.045043
O	1.937028	1.018268	-0.010490
C	2.059771	-1.345709	-0.069729
H	1.490402	-2.158821	-0.505924
H	2.247005	-1.613961	0.970444
C	3.397863	-1.179102	-0.782115
H	3.964818	-2.108208	-0.661701
H	3.955869	-0.361755	-0.319731
C	3.262074	-0.908514	-2.282433
H	2.677334	-1.681536	-2.779070
N	4.660389	-0.930831	-2.873247
H	5.178330	-0.119392	-2.525300
H	5.150856	-1.781957	-2.597151
C	2.649657	0.450140	-2.628748
O	1.514474	0.606378	-2.954326
O	3.586599	1.413254	-2.554264
H	3.159613	2.277064	-2.640454
H	4.648657	-0.877091	-3.892378

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	1.439114
N1	C7	1.363491
N1	H2	1.003550
C3	C5	1.530845
C3	H18	1.091694
C3	H4	1.091347
C5	O16	1.337550
C5	O6	1.200769
C7	C8	1.535271
C7	O9	1.212154
C8	C12	1.540042
C8	N10	1.447409
C8	H11	1.095990
N10	C21	1.355897
N10	H13	1.007793
C12	S19	1.810465
C12	H14	1.091578
C12	H15	1.090102
O16	H17	0.963015
S19	H20	1.340604
C21	C23	1.516585
C21	O22	1.223998
C23	C26	1.525038
C23	H25	1.090402
C23	H24	1.084250
C26	C29	1.530559
C26	H27	1.095069
C26	H28	1.092349
C29	C34	1.530010
C29	N31	1.518171
C29	H30	1.089097
N31	H32	1.023603
N31	H38	1.020614
N31	H33	1.020393
C34	O36	1.345733
C34	O35	1.191240
O36	H37	0.967426

Total SCF energy

	Value	Units
Total Energy	-1406.20578269	Eh
Nuclear Repulsion	1923.27285337	Eh
Electronic Energy	-3329.47863606	Eh
One Electron Energy	-5732.58837964	Eh
Two Electron Energy	2403.10974358	Eh
Potential Energy	-2806.84541231	Eh
Kinetic Energy	1400.63962962	Eh
Virial Ratio	2.00397401
Dispersion correction	-0.084268737	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.70435	-1.12717	2.57718
y	-1.81656	1.63608	-0.18048
z	-1.67950	-0.43030	-2.10980
μ [Debye]			8.47821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20578269	Eh
Final Single Point Energy	-1406.29510869
Nuclear Repulsion	1923.27285337	Eh
Zero point vibrational energy	0.3107767	Eh
Dispersion correction	-0.084268737	Eh


Total enthalpy	-1405.95972119	Eh
Final Gibbs free energy	-1406.02550553	Eh

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