/GSH GSH-H_tc_189_OptFreq

Title:	/GSH GSH-H_tc_189_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302658
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_189_OptFreq
N	0.145332	3.248382	-1.677304
H	0.411494	3.473041	-2.625137
C	0.121115	4.375376	-0.766221
H	0.105778	4.061162	0.266584
C	-1.016037	5.361987	-0.978120
O	-1.271579	6.226094	-0.189252
C	-0.070878	1.935948	-1.537392
C	-0.754228	1.249397	-0.328655
O	0.228296	1.180263	-2.475146
N	-0.024359	0.014756	-0.067631
H	-1.712797	0.938809	-0.757321
C	-1.060460	1.987266	0.975604
H	-0.512843	-0.854241	-0.195455
H	-1.318847	1.229488	1.713641
H	-0.193268	2.523371	1.353000
O	-1.629551	5.200010	-2.159493
H	-2.309908	5.883352	-2.230807
H	1.046596	4.941115	-0.903551
S	-2.488673	3.071896	0.706808
H	-2.275466	3.899632	1.734710
C	1.319832	-0.003186	-0.038924
O	1.977472	1.036409	0.014385
C	1.973407	-1.355655	-0.220115
H	2.925712	-1.352873	0.311348
H	1.351102	-2.143017	0.208517
C	2.181532	-1.657791	-1.716040
H	1.239743	-1.548338	-2.261398
H	2.493183	-2.696446	-1.819661
C	3.257735	-0.810615	-2.396085
H	4.187550	-0.867062	-1.823079
N	2.889957	0.632673	-2.498402
H	1.876153	0.773045	-2.721250
H	3.008251	1.089565	-1.584790
C	3.588155	-1.254532	-3.820302
O	3.695552	-0.471001	-4.725495
O	3.774127	-2.565582	-3.906891
H	4.020317	-2.787956	-4.816658
H	3.445967	1.064415	-3.238884

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	1.449405
N1	C7	1.337462
N1	H2	1.009803
C3	C5	1.520335
C3	H18	1.093360
C3	H4	1.079654
C5	O16	1.340999
C5	O6	1.197621
C7	C8	1.548988
C7	O9	1.240946
C8	C12	1.529484
C8	N10	1.457800
C8	H11	1.095022
N10	C21	1.344617
N10	H13	1.005043
C12	S19	1.813413
C12	H14	1.088894
C12	H15	1.087133
O16	H17	0.966917
S19	H20	1.336857
C21	C23	1.512998
C21	O22	1.231296
C23	C26	1.540258
C23	H25	1.091296
C23	H24	1.090571
C26	C29	1.529177
C26	H27	1.093783
C26	H28	1.089343
C29	C34	1.527951
C29	N31	1.492920
C29	H30	1.093654
N31	H32	1.047456
N31	H33	1.028314
N31	H38	1.021696
C34	O36	1.327002
C34	O35	1.202011
O36	H37	0.968368

Total SCF energy

	Value	Units
Total Energy	-1406.23181254	Eh
Nuclear Repulsion	1856.40776207	Eh
Electronic Energy	-3262.63957461	Eh
One Electron Energy	-5596.72939860	Eh
Two Electron Energy	2334.08982399	Eh
Potential Energy	-2806.89063793	Eh
Kinetic Energy	1400.65882540	Eh
Virial Ratio	2.00397883
Dispersion correction	-0.082275424	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.69340	-3.67483	2.01856
y	-8.60195	6.01075	-2.59120
z	3.65065	-4.25873	-0.60808
μ [Debye]			8.49078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23181254	Eh
Final Single Point Energy	-1406.31901448
Nuclear Repulsion	1856.40776207	Eh
Zero point vibrational energy	0.31121751	Eh
Dispersion correction	-0.082275424	Eh


Total enthalpy	-1405.98412062	Eh
Final Gibbs free energy	-1406.04946332	Eh

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