/GSH GSH-H_ct_079_OptFreq

Title:	/GSH GSH-H_ct_079_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303054
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_079_OptFreq
N	-1.298644	-1.426107	-2.654606
H	-0.546757	-2.093591	-2.590482
C	-1.640672	-0.948458	-3.991683
H	-1.498766	-1.752438	-4.707854
C	-0.683624	0.192435	-4.326038
O	0.284141	0.040383	-5.040610
C	-1.605368	-0.688605	-1.569536
C	-0.930613	-1.079436	-0.251988
O	-2.310598	0.313189	-1.620190
N	0.010745	0.004706	0.003150
H	-0.384962	-2.012658	-0.361831
C	-1.939509	-1.213762	0.886040
H	-0.396530	0.931317	0.022227
H	-2.436321	-0.256647	1.046237
H	-2.711635	-1.936559	0.625127
O	-0.895469	1.339332	-3.699981
H	-1.639152	1.251269	-3.070198
H	-2.679031	-0.618344	-4.002037
S	-1.148133	-1.677247	2.443449
H	-1.125934	-2.996809	2.222777
C	1.348647	-0.003518	0.009578
O	1.958225	1.078747	0.036078
C	2.093921	-1.317632	0.020248
H	2.136551	-1.635868	1.065829
H	1.543738	-2.080673	-0.518386
C	3.520698	-1.237781	-0.540500
H	3.867366	-2.258875	-0.696773
H	4.193530	-0.800246	0.201068
C	3.715975	-0.472535	-1.857707
H	4.596530	-0.855582	-2.378200
N	3.964949	0.982729	-1.580462
H	3.233301	1.250333	-0.851177
H	4.899289	1.138535	-1.210460
C	2.550998	-0.598135	-2.846354
O	1.817907	-1.553161	-2.848304
O	2.495726	0.433868	-3.668499
H	1.722211	0.355952	-4.297668
H	3.835337	1.535174	-2.428763

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	1.460447
N1	C7	1.347355
N1	H2	1.007463
C3	C5	1.526228
C3	H18	1.089620
C3	H4	1.086012
C5	O16	1.323706
C5	O6	1.212560
C7	C8	1.531005
C7	O9	1.226176
C8	C12	1.526769
C8	N10	1.458292
C8	H11	1.086602
N10	C21	1.337943
N10	H13	1.012346
C12	S19	1.807379
C12	H14	1.090208
C12	H15	1.089353
O16	H17	0.978492
S19	H20	1.338071
C21	C23	1.510776
C21	O22	1.242411
C23	C26	1.535092
C23	H24	1.093769
C23	H25	1.084002
C26	C29	1.535828
C26	H28	1.092732
C26	H27	1.089602
C29	C34	1.533092
C29	N31	1.502214
C29	H30	1.092252
N31	H32	1.067135
N31	H38	1.020593
N31	H33	1.016941
C34	O36	1.320609
C34	O35	1.203952
O36	H37	1.000125

Total SCF energy

	Value	Units
Total Energy	-1406.24473632	Eh
Nuclear Repulsion	1945.86743021	Eh
Electronic Energy	-3352.11216652	Eh
One Electron Energy	-5774.86575289	Eh
Two Electron Energy	2422.75358637	Eh
Potential Energy	-2806.89997220	Eh
Kinetic Energy	1400.65523588	Eh
Virial Ratio	2.00399063
Dispersion correction	-0.083101111	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.52249	-4.62669	2.89580
y	-4.54921	3.94689	-0.60232
z	3.63464	-3.51740	0.11724
μ [Debye]			7.52398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24473632	Eh
Final Single Point Energy	-1406.33393591
Nuclear Repulsion	1945.86743021	Eh
Zero point vibrational energy	0.3113913	Eh
Dispersion correction	-0.083101111	Eh


Total enthalpy	-1405.99992802	Eh
Final Gibbs free energy	-1406.06380875	Eh

Report data

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