/GSH GSH-H_tt_329_OptFreq

Title:	/GSH GSH-H_tt_329_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302161
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_tt_329_OptFreq
N	0.179490	2.956869	-0.760175
H	1.012684	2.386136	-0.757513
C	0.366552	4.382156	-0.881944
H	1.087008	4.596609	-1.672133
C	0.876208	4.990798	0.415851
O	1.206937	4.363713	1.392679
C	-0.831589	2.538374	0.031510
C	-0.964761	1.052993	0.417455
O	-1.707218	3.273446	0.444135
N	0.024533	0.047962	0.001524
H	-1.889543	0.758020	-0.085730
C	-1.249065	0.959712	1.921664
H	-0.378262	-0.871313	-0.085435
H	-2.104484	1.592035	2.146050
H	-1.497764	-0.066352	2.195299
O	0.936671	6.319878	0.332337
H	1.262360	6.665462	1.174217
H	-0.572103	4.868147	-1.143895
S	0.110270	1.446046	3.015994
H	0.330231	2.670155	2.506112
C	1.367014	0.064952	0.030118
O	2.051978	1.089415	0.067438
C	2.044637	-1.297778	-0.000109
H	1.413464	-2.049463	0.480113
H	2.151842	-1.593716	-1.047192
C	3.430757	-1.277632	0.646593
H	4.087803	-0.589191	0.110519
H	3.866190	-2.272179	0.555578
C	3.432616	-0.917480	2.137548
H	2.652471	-1.474139	2.662826
N	3.202864	0.541425	2.382085
H	3.930342	0.874147	3.026415
H	3.222314	1.053920	1.488596
C	4.761521	-1.243644	2.820604
O	5.396726	-0.415841	3.418898
O	5.089276	-2.520175	2.683282
H	5.923703	-2.685420	3.146302
H	2.252431	0.733317	2.749967

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	1.442658
N1	C7	1.350624
N1	H2	1.009928
C3	C5	1.521337
C3	H4	1.090617
C3	H18	1.088981
C5	O16	1.333073
C5	O6	1.206984
C7	C8	1.540469
C7	O9	1.215449
C8	C12	1.533680
C8	N10	1.470302
C8	H11	1.093355
N10	C21	1.342893
N10	H13	1.007409
C12	S19	1.811593
C12	H15	1.090658
C12	H14	1.087163
O16	H17	0.966573
S19	H20	1.344175
C21	C23	1.522209
C21	O22	1.232920
C23	C26	1.529692
C23	H25	1.093369
C23	H24	1.092714
C26	C29	1.533838
C26	H27	1.092262
C26	H28	1.089500
C29	C34	1.529358
C29	N31	1.496993
C29	H30	1.092892
N31	H38	1.037055
N31	H33	1.030219
N31	H32	1.027175
C34	O36	1.325071
C34	O35	1.202788
O36	H37	0.968484

Total SCF energy

	Value	Units
Total Energy	-1406.24382213	Eh
Nuclear Repulsion	1870.39639922	Eh
Electronic Energy	-3276.64022135	Eh
One Electron Energy	-5624.71647699	Eh
Two Electron Energy	2348.07625564	Eh
Potential Energy	-2806.91490612	Eh
Kinetic Energy	1400.67108399	Eh
Virial Ratio	2.00397862
Dispersion correction	-0.081604088	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.83532	0.99328	1.82860
y	-9.01644	5.82380	-3.19265
z	-3.44444	3.42487	-0.01957
μ [Debye]			9.35201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24382213	Eh
Final Single Point Energy	-1406.33087693
Nuclear Repulsion	1870.39639922	Eh
Zero point vibrational energy	0.31132156	Eh
Dispersion correction	-0.081604088	Eh


Total enthalpy	-1405.99536775	Eh
Final Gibbs free energy	-1406.06050127	Eh

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