/GSH GSH-H_tc_354_OptFreq

Title:	/GSH GSH-H_tc_354_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302500
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_354_OptFreq
N	-1.299019	1.598329	-2.289076
H	-1.921081	2.125303	-2.884277
C	-0.454171	0.629395	-2.941413
H	-0.526984	-0.363509	-2.504601
C	1.023883	0.978628	-3.027919
O	1.821780	0.152012	-3.427221
C	-1.649116	1.756723	-0.973577
C	-0.880268	1.139958	0.207950
O	-2.566958	2.489473	-0.677385
N	0.019642	0.004808	-0.030159
H	-1.677682	0.736258	0.834902
C	-0.264296	2.308118	1.002461
H	-0.421127	-0.897609	0.031133
H	-1.068750	2.783065	1.556428
H	0.466097	1.935360	1.715384
O	1.431472	2.182240	-2.685646
H	0.786279	2.671890	-2.133040
H	-0.787638	0.527819	-3.976310
S	0.539126	3.601788	0.017607
H	-0.528305	4.403527	-0.074702
C	1.370064	-0.002723	-0.032377
O	2.040026	1.027513	-0.036035
C	2.031304	-1.370922	0.006857
H	2.522967	-1.428115	0.982852
H	1.282148	-2.164061	-0.013925
C	3.056035	-1.666937	-1.098718
H	2.575942	-1.667915	-2.078737
H	3.421065	-2.678635	-0.924869
C	4.291127	-0.762024	-1.142668
H	4.647253	-0.562859	-0.128208
N	4.012213	0.556116	-1.779804
H	3.406814	0.440940	-2.616567
H	3.464683	1.125428	-1.115345
C	5.466380	-1.360641	-1.914151
O	6.083396	-0.734179	-2.732663
O	5.733172	-2.606494	-1.535740
H	6.509260	-2.919655	-2.022538
H	4.885355	0.998625	-2.067855

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	1.441577
N1	C7	1.370472
N1	H2	1.009419
C3	C5	1.521214
C3	H18	1.092030
C3	H4	1.087182
C5	O16	1.316040
C5	O6	1.216296
C7	C8	1.538679
C7	O9	1.211233
C8	C12	1.541190
C8	N10	1.468026
C8	H11	1.091747
N10	C21	1.350445
N10	H13	1.006176
C12	S19	1.813562
C12	H15	1.086592
C12	H14	1.086094
O16	H17	0.980512
S19	H20	1.338176
C21	C23	1.520114
C21	O22	1.228922
C23	C26	1.536227
C23	H24	1.094335
C23	H25	1.091209
C26	C29	1.531748
C26	H27	1.091296
C26	H28	1.089497
C29	C34	1.527988
C29	N31	1.490379
C29	H30	1.093445
N31	H32	1.039204
N31	H33	1.032187
N31	H38	1.020375
C34	O36	1.329106
C34	O35	1.201301
O36	H37	0.968171

Total SCF energy

	Value	Units
Total Energy	-1406.23594845	Eh
Nuclear Repulsion	1936.76919103	Eh
Electronic Energy	-3343.00513948	Eh
One Electron Energy	-5756.59094006	Eh
Two Electron Energy	2413.58580058	Eh
Potential Energy	-2806.90563001	Eh
Kinetic Energy	1400.66968156	Eh
Virial Ratio	2.00397400
Dispersion correction	-0.085424507	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02341	1.88296	0.85955
y	-6.90048	4.67195	-2.22853
z	3.88026	-3.46889	0.41137
μ [Debye]			6.16059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23594845	Eh
Final Single Point Energy	-1406.32707246
Nuclear Repulsion	1936.76919103	Eh
Zero point vibrational energy	0.31190374	Eh
Dispersion correction	-0.085424507	Eh


Total enthalpy	-1405.99202552	Eh
Final Gibbs free energy	-1406.05616685	Eh

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