/GSH GSH-H_tc_268_OptFreq

Title:	/GSH GSH-H_tc_268_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302583
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_tc_268_OptFreq
N	-0.547300	2.475463	1.865235
H	-0.442148	3.418169	2.209888
C	-0.129675	1.423368	2.755194
H	-0.461904	1.665996	3.768092
C	1.376973	1.241435	2.804420
O	1.893872	0.135697	2.919789
C	-0.608740	2.457088	0.492730
C	-0.812399	1.145160	-0.281372
O	-0.675534	3.491784	-0.130329
N	0.000004	-0.007179	0.085535
H	-0.593845	1.429504	-1.312655
C	-2.298742	0.780283	-0.164324
H	-0.469282	-0.893222	-0.050745
H	-2.569029	0.611922	0.880006
H	-2.894311	1.615698	-0.527013
O	2.040791	2.365271	2.718325
H	2.988193	2.201773	2.556233
H	-0.569243	0.466224	2.491465
S	-2.758239	-0.742463	-1.024504
H	-2.514495	-0.307348	-2.267296
C	1.347628	0.009803	0.014981
O	1.995536	1.044736	-0.060402
C	2.025191	-1.347131	0.093688
H	1.530360	-2.035027	-0.595888
H	1.849143	-1.753912	1.093584
C	3.510653	-1.312850	-0.268908
H	3.641649	-0.865130	-1.254369
H	3.861980	-2.344700	-0.346526
C	4.472069	-0.573415	0.670578
H	5.484848	-0.918792	0.446865
N	4.212408	-0.879531	2.112782
H	3.307688	-0.429670	2.448290
H	4.167044	-1.883914	2.273235
C	4.526486	0.945669	0.565159
O	4.445938	1.660054	1.538904
O	4.821520	1.339320	-0.654475
H	4.828844	2.306848	-0.688737
H	4.953275	-0.489436	2.694236

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	1.439910
N1	C7	1.374002
N1	H2	1.009226
C3	C5	1.518391
C3	H4	1.093255
C3	H18	1.085771
C5	O16	1.308080
C5	O6	1.226031
C7	C8	1.536836
C7	O9	1.209653
C8	C12	1.534943
C8	N10	1.456882
C8	H11	1.091862
N10	C21	1.349576
N10	H13	1.011866
C12	S19	1.808260
C12	H14	1.091799
C12	H15	1.088193
O16	H17	0.974975
S19	H20	1.339130
C21	C23	1.518735
C21	O22	1.223337
C23	C26	1.529460
C23	H25	1.093735
C23	H24	1.092508
C26	C29	1.534183
C26	H28	1.092781
C26	H27	1.090297
C29	C34	1.523709
C29	N31	1.497025
C29	H30	1.093185
N31	H32	1.064640
N31	H38	1.019385
N31	H33	1.018130
C34	O36	1.315110
C34	O35	1.210377
O36	H37	0.968162

Total SCF energy

	Value	Units
Total Energy	-1406.23511625	Eh
Nuclear Repulsion	1953.25347750	Eh
Electronic Energy	-3359.48859374	Eh
One Electron Energy	-5790.50448627	Eh
Two Electron Energy	2431.01589252	Eh
Potential Energy	-2806.88704153	Eh
Kinetic Energy	1400.65192529	Eh
Virial Ratio	2.00398614
Dispersion correction	-0.084402209	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.74949	-0.41887	3.33061
y	-10.13798	7.11411	-3.02388
z	1.03019	0.29486	1.32505
μ [Debye]			11.92007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23511625	Eh
Final Single Point Energy	-1406.32563009
Nuclear Repulsion	1953.2534775	Eh
Zero point vibrational energy	0.31134974	Eh
Dispersion correction	-0.084402209	Eh


Total enthalpy	-1405.990945	Eh
Final Gibbs free energy	-1406.05496228	Eh

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