/GSH GSH-H_tc_018_OptFreq

Title:	/GSH GSH-H_tc_018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302823
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_018_OptFreq
N	-0.393745	1.927737	2.311771
H	-0.467770	2.748339	2.894451
C	0.339431	0.821989	2.858771
H	0.068470	0.706895	3.913261
C	1.850944	0.980350	2.842287
O	2.619528	0.032361	2.868048
C	-0.767387	2.216004	1.024489
C	-0.804759	1.179650	-0.115986
O	-1.197922	3.315760	0.757313
N	0.018865	-0.011618	-0.027618
H	-0.482803	1.762047	-0.980288
C	-2.261291	0.766045	-0.341269
H	-0.457541	-0.895026	0.067661
H	-2.869508	1.664407	-0.408775
H	-2.336511	0.207455	-1.273229
O	2.247223	2.234256	2.874624
H	3.212684	2.275231	2.856419
H	0.084717	-0.115715	2.377440
S	-2.824540	-0.285058	1.036431
H	-3.792842	-0.923340	0.373039
C	1.365564	0.041369	-0.060235
O	1.979434	1.094224	-0.088157
C	2.066705	-1.313872	0.021868
H	1.814926	-1.732040	1.002028
H	1.647401	-1.994000	-0.722452
C	3.577044	-1.167868	-0.154992
H	3.882223	-0.170766	0.171250
H	3.844290	-1.244823	-1.208352
C	4.374003	-2.220518	0.611603
H	3.998087	-3.224979	0.412372
N	4.309991	-1.968145	2.093253
H	5.263494	-1.685461	2.371474
H	3.644708	-1.209419	2.348701
C	5.860763	-2.171583	0.264686
O	6.692822	-1.843306	1.071973
O	6.088299	-2.514741	-0.990866
H	7.037550	-2.455433	-1.174907
H	4.065271	-2.802492	2.621122

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	1.435073
N1	C7	1.371058
N1	H2	1.009150
C3	C5	1.519875
C3	H4	1.094813
C3	H18	1.084365
C5	O16	1.315433
C5	O6	1.220683
C7	C8	1.541463
C7	O9	1.210870
C8	C12	1.530786
C8	N10	1.450960
C8	H11	1.090807
N10	C21	1.348136
N10	H13	1.008192
C12	S19	1.822121
C12	H15	1.089142
C12	H14	1.086986
O16	H17	0.966502
S19	H20	1.336077
C21	C23	1.528076
C21	O22	1.219065
C23	C26	1.527652
C23	H24	1.094975
C23	H25	1.091972
C26	C29	1.526723
C26	H27	1.092603
C26	H28	1.089454
C29	C34	1.527482
C29	N31	1.504352
C29	H30	1.090847
N31	H33	1.040923
N31	H32	1.032708
N31	H38	1.017187
C34	O36	1.321341
C34	O35	1.204907
O36	H37	0.968745

Total SCF energy

	Value	Units
Total Energy	-1406.22789558	Eh
Nuclear Repulsion	1850.89329786	Eh
Electronic Energy	-3257.12119343	Eh
One Electron Energy	-5586.10129127	Eh
Two Electron Energy	2328.98009783	Eh
Potential Energy	-2806.87282407	Eh
Kinetic Energy	1400.64492849	Eh
Virial Ratio	2.00398600
Dispersion correction	-0.081060860	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.64877	2.34042	2.98919
y	-8.90496	4.83072	-4.07424
z	-1.61327	2.24032	0.62705
μ [Debye]			12.94270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22789558	Eh
Final Single Point Energy	-1406.31360909
Nuclear Repulsion	1850.89329786	Eh
Zero point vibrational energy	0.31007095	Eh
Dispersion correction	-0.081060860	Eh


Total enthalpy	-1405.97892608	Eh
Final Gibbs free energy	-1406.04534545	Eh

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