/GSH GSH-H_ct_086_OptFreq

Title:	/GSH GSH-H_ct_086_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303047
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_086_OptFreq
N	-1.524443	-2.175118	1.518487
H	-1.961234	-1.308290	1.804773
C	-1.586504	-3.251889	2.483491
H	-2.081446	-4.129863	2.064065
C	-2.367223	-2.751024	3.681638
O	-2.820559	-1.640020	3.759189
C	-0.911784	-2.285243	0.350838
C	-0.931579	-1.029509	-0.531331
O	-0.359733	-3.341517	0.001146
N	-0.035183	0.008484	-0.033735
H	-1.942205	-0.625412	-0.446698
C	-0.666816	-1.326315	-2.010337
H	-0.384753	0.949917	-0.146638
H	-0.951552	-0.446755	-2.583968
H	0.401161	-1.460556	-2.161952
O	-2.477136	-3.691465	4.617346
H	-2.980895	-3.329225	5.359658
H	-0.588773	-3.559154	2.804011
S	-1.577722	-2.764104	-2.644470
H	-1.976888	-2.200818	-3.789779
C	1.353479	0.000307	-0.106666
O	1.961062	1.036325	-0.238535
C	2.097172	-1.315335	0.062824
H	2.824677	-1.136893	0.853697
H	1.444706	-2.105994	0.417467
C	2.850891	-1.737507	-1.215837
H	3.877909	-1.379209	-1.168606
H	2.423381	-1.279177	-2.110483
C	2.913999	-3.247163	-1.425306
H	3.566677	-3.471403	-2.273453
N	1.573376	-3.845257	-1.751790
H	1.636412	-4.863417	-1.750447
H	0.810753	-3.585033	-1.054471
C	3.520603	-3.973126	-0.224793
O	4.307015	-3.472690	0.518684
O	3.091619	-5.246957	-0.154174
H	3.538338	-5.686875	0.583007
H	1.236619	-3.551542	-2.668635

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	1.447246
N1	C7	1.323209
N1	H2	1.011996
C3	C5	1.515237
C3	H18	1.092068
C3	H4	1.091661
C5	O16	1.331187
C5	O6	1.202438
C7	C8	1.534758
C7	O9	1.242079
C8	C12	1.531552
C8	N10	1.458958
C8	H11	1.091706
N10	C21	1.390600
N10	H13	1.010565
C12	S19	1.816346
C12	H14	1.088004
C12	H15	1.087006
O16	H17	0.967480
S19	H20	1.337295
C21	C23	1.520763
C21	O22	1.208255
C23	C26	1.543145
C23	H24	1.089305
C23	H25	1.084724
C26	C29	1.525425
C26	H28	1.092347
C26	H27	1.088749
C29	C34	1.528471
C29	N31	1.503854
C29	H30	1.093447
N31	H33	1.065629
N31	H32	1.020110
N31	H38	1.019940
C34	O36	1.345979
C34	O35	1.192325
O36	H37	0.967740

Total SCF energy

	Value	Units
Total Energy	-1406.22582906	Eh
Nuclear Repulsion	1852.75232039	Eh
Electronic Energy	-3258.97814945	Eh
One Electron Energy	-5588.58060262	Eh
Two Electron Energy	2329.60245316	Eh
Potential Energy	-2806.86279237	Eh
Kinetic Energy	1400.63696331	Eh
Virial Ratio	2.00399023
Dispersion correction	-0.081593704	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.31909	-3.31879	0.00030
y	-0.57388	-1.60445	-2.17834
z	-8.65075	6.94243	-1.70831
μ [Debye]			7.03646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22582906	Eh
Final Single Point Energy	-1406.3125042
Nuclear Repulsion	1852.75232039	Eh
Zero point vibrational energy	0.310807	Eh
Dispersion correction	-0.081593704	Eh


Total enthalpy	-1405.97761077	Eh
Final Gibbs free energy	-1406.04357773	Eh

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