/GSH GSH-H_tt_262_OptFreq

Title:	/GSH GSH-H_tt_262_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302224
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_tt_262_OptFreq
N	0.270259	2.148203	2.073215
H	1.044249	2.200512	1.428575
C	0.516180	2.389909	3.467333
H	0.483792	3.458063	3.713142
C	1.874741	1.857393	3.885377
O	2.664445	1.369814	3.110254
C	-0.880232	1.560397	1.649932
C	-0.854584	1.154331	0.164249
O	-1.831526	1.355812	2.375659
N	0.008706	-0.009863	-0.000445
H	-0.423709	1.975416	-0.412645
C	-2.255270	0.844802	-0.364774
H	-0.471900	-0.900601	0.057617
H	-2.937999	1.636600	-0.064461
H	-2.227429	0.816526	-1.454333
O	2.190144	1.975322	5.170724
H	1.474035	2.364776	5.685942
H	-0.272349	1.901383	4.046025
S	-2.920019	-0.760817	0.140812
H	-3.070627	-0.454331	1.434243
C	1.332817	0.036284	-0.123413
O	1.954586	1.113326	-0.152434
C	2.026332	-1.311357	-0.219301
H	1.682295	-1.932427	0.612734
H	1.672077	-1.802331	-1.129428
C	3.554025	-1.274314	-0.242260
H	3.914151	-0.706256	-1.104401
H	3.906684	-2.298050	-0.365960
C	4.203934	-0.727162	1.036269
H	3.592140	-0.977127	1.905265
N	4.294117	0.765217	0.995625
H	5.158095	1.070610	0.553754
H	3.445202	1.096334	0.462211
C	5.569083	-1.366160	1.274081
O	5.719510	-2.547412	1.349133
O	6.551402	-0.453917	1.384683
H	7.386257	-0.918626	1.539678
H	4.228853	1.156482	1.938184

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	1.436128
N1	C7	1.359527
N1	H2	1.008641
C3	C5	1.517901
C3	H4	1.096551
C3	H18	1.093307
C5	O16	1.328722
C5	O6	1.209207
C7	C8	1.540390
C7	O9	1.213876
C8	C12	1.528919
C8	N10	1.458678
C8	H11	1.092081
N10	C21	1.330609
N10	H13	1.013789
C12	S19	1.809840
C12	H15	1.090281
C12	H14	1.087773
O16	H17	0.964332
S19	H20	1.337752
C21	C23	1.518649
C21	O22	1.243969
C23	C26	1.528314
C23	H24	1.093788
C23	H25	1.093107
C26	C29	1.535055
C26	H27	1.093466
C26	H28	1.089819
C29	C34	1.525944
C29	N31	1.495654
C29	H30	1.091755
N31	H33	1.055853
N31	H38	1.022627
N31	H32	1.017336
C34	O36	1.345129
C34	O35	1.193154
O36	H37	0.967967

Total SCF energy

	Value	Units
Total Energy	-1406.25631940	Eh
Nuclear Repulsion	1829.64288611	Eh
Electronic Energy	-3235.89920552	Eh
One Electron Energy	-5543.28061682	Eh
Two Electron Energy	2307.38141131	Eh
Potential Energy	-2806.92064767	Eh
Kinetic Energy	1400.66432826	Eh
Virial Ratio	2.00399238
Dispersion correction	-0.079099281	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.07030	0.42736	2.49765
y	1.40252	-0.32298	1.07954
z	-4.37768	4.32772	-0.04996
μ [Debye]			6.91732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2563194	Eh
Final Single Point Energy	-1406.34102152
Nuclear Repulsion	1829.64288611	Eh
Zero point vibrational energy	0.31072475	Eh
Dispersion correction	-0.079099281	Eh


Total enthalpy	-1406.00607995	Eh
Final Gibbs free energy	-1406.0716833	Eh

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