/GSH GSH-H_ct_122_OptFreq

Title:	/GSH GSH-H_ct_122_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303011
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_122_OptFreq
N	-1.972255	-0.717155	-1.871848
H	-1.115974	-0.236259	-2.094340
C	-2.709366	-1.333872	-2.940706
H	-3.766750	-1.401517	-2.678082
C	-2.178428	-2.743105	-3.216523
O	-1.156500	-3.167618	-2.723651
C	-2.042493	-1.318402	-0.650192
C	-0.791584	-1.208794	0.213203
O	-2.967369	-2.034799	-0.324144
N	0.005413	-0.033239	-0.029741
H	-0.218100	-2.026620	-0.209272
C	-1.046321	-1.577156	1.678194
H	-0.386655	0.881167	0.144809
H	-0.252165	-1.164854	2.300326
H	-1.998108	-1.193924	2.041134
O	-2.877252	-3.500907	-4.046691
H	-3.682419	-3.064838	-4.349915
H	-2.621798	-0.738238	-3.851445
S	-0.988733	-3.372236	1.935853
H	-2.142481	-3.643957	1.312635
C	1.391791	-0.064263	-0.014393
O	2.039901	0.952154	-0.033593
C	2.048003	-1.444651	-0.012715
H	3.090564	-1.284995	0.250376
H	1.610245	-2.064381	0.776149
C	1.959366	-2.132639	-1.389987
H	2.799777	-1.801691	-1.999000
H	1.055729	-1.846248	-1.932916
C	2.008389	-3.660689	-1.353267
H	2.186963	-4.032891	-2.364988
N	0.695890	-4.265551	-0.932707
H	0.768624	-5.282280	-0.911406
H	0.384317	-3.978710	0.014459
C	3.152010	-4.185780	-0.490769
O	4.234107	-3.685578	-0.480486
O	2.791671	-5.276449	0.209431
H	3.558108	-5.592802	0.709414
H	-0.043764	-3.990929	-1.603366

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	1.437404
N1	C7	1.363406
N1	H2	1.006966
C3	C5	1.530983
C3	H18	1.091739
C3	H4	1.091608
C5	O16	1.323555
C5	O6	1.211392
C7	C8	1.523889
C7	O9	1.214466
C8	C12	1.531920
C8	N10	1.440887
C8	H11	1.084531
N10	C21	1.386810
N10	H13	1.010111
C12	S19	1.814392
C12	H14	1.089828
C12	H15	1.088343
O16	H17	0.964570
S19	H20	1.339167
C21	C23	1.528427
C21	O22	1.205620
C23	C26	1.542097
C23	H25	1.094534
C23	H24	1.087033
C26	C29	1.529277
C26	H28	1.092406
C26	H27	1.089364
C29	C34	1.525612
C29	N31	1.505119
C29	H30	1.092704
N31	H33	1.037535
N31	H38	1.035514
N31	H32	1.019550
C34	O36	1.345245
C34	O35	1.192158
O36	H37	0.968240

Total SCF energy

	Value	Units
Total Energy	-1406.22048490	Eh
Nuclear Repulsion	1911.93289048	Eh
Electronic Energy	-3318.15337538	Eh
One Electron Energy	-5706.32222864	Eh
Two Electron Energy	2388.16885326	Eh
Potential Energy	-2806.86932483	Eh
Kinetic Energy	1400.64883992	Eh
Virial Ratio	2.00397790
Dispersion correction	-0.084100088	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90858	-0.14465	-1.05323
y	-0.13816	-1.63132	-1.76948
z	-2.24622	0.64795	-1.59828
μ [Debye]			6.62569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2204849	Eh
Final Single Point Energy	-1406.31014655
Nuclear Repulsion	1911.93289048	Eh
Zero point vibrational energy	0.31144469	Eh
Dispersion correction	-0.084100088	Eh


Total enthalpy	-1405.97467556	Eh
Final Gibbs free energy	-1406.04000313	Eh

Report data

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