/GSH GSH-H_ct_106_OptFreq

Title:	/GSH GSH-H_ct_106_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303027
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_106_OptFreq
N	-0.580659	-2.674901	1.210526
H	-0.700202	-1.895408	1.835076
C	-0.235062	-3.978929	1.767199
H	-0.471250	-3.979775	2.827560
C	1.272163	-4.218014	1.611875
O	2.057707	-3.972907	2.484632
C	-0.578979	-2.464742	-0.119582
C	-0.882963	-1.031130	-0.572531
O	-0.375965	-3.357058	-0.929779
N	0.044861	-0.034564	-0.035644
H	-1.856968	-0.785482	-0.137077
C	-1.038134	-0.948424	-2.094335
H	-0.318028	0.909035	-0.039432
H	-1.694312	-1.752305	-2.422763
H	-1.512187	-0.004902	-2.359680
O	1.671999	-4.640913	0.405887
H	0.927191	-4.611879	-0.218345
H	-0.816587	-4.751083	1.262144
S	0.504719	-1.097852	-3.024937
H	0.707919	0.205914	-3.237494
C	1.399979	-0.034854	0.003347
O	1.980707	1.057113	0.075276
C	2.147110	-1.344885	0.085096
H	1.790640	-1.848492	0.982534
H	1.874517	-1.975668	-0.758413
C	3.667565	-1.259887	0.226790
H	4.024405	-2.283871	0.341370
H	3.935427	-0.737205	1.148255
C	4.453491	-0.627697	-0.926143
H	5.502165	-0.920792	-0.846940
N	4.384609	0.866649	-0.880855
H	4.404272	1.224557	-1.841086
H	3.442539	1.115586	-0.438813
C	3.979418	-1.027913	-2.319439
O	3.749855	-0.216223	-3.178733
O	3.884733	-2.341396	-2.445198
H	3.577995	-2.556210	-3.338348
H	5.143423	1.270320	-0.339042

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	1.459387
N1	C7	1.346609
N1	H2	1.005964
C3	C5	1.533954
C3	H18	1.090630
C3	H4	1.086348
C5	O16	1.339074
C5	O6	1.199526
C7	C8	1.533888
C7	O9	1.222236
C8	C12	1.531929
C8	N10	1.463642
C8	H11	1.094828
N10	C21	1.355679
N10	H13	1.010981
C12	S19	1.807967
C12	H15	1.088746
C12	H14	1.088420
O16	H17	0.972238
S19	H20	1.336517
C21	C23	1.510321
C21	O22	1.238875
C23	C26	1.529407
C23	H24	1.089076
C23	H25	1.087981
C26	C29	1.531861
C26	H28	1.092723
C26	H27	1.090416
C29	C34	1.525186
C29	N31	1.496618
C29	H30	1.091739
N31	H33	1.069984
N31	H32	1.024953
N31	H38	1.016027
C34	O36	1.322883
C34	O35	1.204129
O36	H37	0.968478

Total SCF energy

	Value	Units
Total Energy	-1406.23276074	Eh
Nuclear Repulsion	1973.03840160	Eh
Electronic Energy	-3379.27116234	Eh
One Electron Energy	-5829.43526129	Eh
Two Electron Energy	2450.16409895	Eh
Potential Energy	-2806.90277886	Eh
Kinetic Energy	1400.67001812	Eh
Virial Ratio	2.00397149
Dispersion correction	-0.085964283	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23474	0.49561	0.73035
y	5.59280	-3.02138	2.57142
z	3.15664	-3.01939	0.13724
μ [Debye]			6.80350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23276074	Eh
Final Single Point Energy	-1406.3248074
Nuclear Repulsion	1973.0384016	Eh
Zero point vibrational energy	0.31118811	Eh
Dispersion correction	-0.085964283	Eh


Total enthalpy	-1405.99006946	Eh
Final Gibbs free energy	-1406.05463178	Eh

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