/GSH GSH-H_tc_178_OptFreq

Title:	/GSH GSH-H_tc_178_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302669
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_178_OptFreq
N	-1.576987	0.991930	2.381195
H	-1.796900	1.524791	3.208568
C	-1.479453	-0.448119	2.502886
H	-0.466682	-0.822409	2.369111
C	-2.387498	-1.177675	1.514955
O	-1.975402	-1.998704	0.736947
C	-1.263306	1.798891	1.315914
C	-0.796966	1.229247	-0.041507
O	-1.398194	2.998683	1.396201
N	-0.017945	0.003151	-0.022510
H	-0.143881	2.015788	-0.413897
C	-2.010526	1.095343	-0.971597
H	-0.506173	-0.884123	-0.051739
H	-2.545488	0.161878	-0.793673
H	-2.702353	1.912609	-0.777601
O	-3.675661	-0.828507	1.519337
H	-3.844802	-0.119893	2.151357
H	-1.797628	-0.716984	3.512269
S	-1.628472	1.104356	-2.745294
H	-1.500202	2.431211	-2.870206
C	1.317751	-0.011827	-0.011071
O	1.991026	1.028825	0.034435
C	1.963363	-1.383722	-0.074432
H	2.169290	-1.693014	0.953734
H	1.257692	-2.100942	-0.491009
C	3.280175	-1.422080	-0.869407
H	3.477396	-2.459520	-1.134876
H	4.115122	-1.099472	-0.242773
C	3.307426	-0.589288	-2.163899
H	4.013814	-1.017806	-2.875619
N	3.760082	0.809297	-1.849902
H	3.176095	1.111001	-1.011954
H	4.749544	0.832515	-1.614916
C	1.929202	-0.558293	-2.826074
O	1.299498	-1.558819	-3.004608
O	1.531910	0.682782	-3.109582
H	0.559839	0.694707	-3.262499
H	3.578252	1.443703	-2.626054

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	1.448469
N1	C7	1.372736
N1	H2	1.008389
C3	C5	1.527352
C3	H18	1.091961
C3	H4	1.087977
C5	O16	1.334654
C5	O6	1.203831
C7	C8	1.544202
C7	O9	1.210017
C8	C12	1.534837
C8	N10	1.452772
C8	H11	1.088045
N10	C21	1.335829
N10	H13	1.013152
C12	S19	1.814400
C12	H14	1.090504
C12	H15	1.088202
O16	H17	0.964464
S19	H20	1.338880
C21	C23	1.517539
C21	O22	1.240293
C23	C26	1.538652
C23	H24	1.093249
C23	H25	1.088996
C26	C29	1.539479
C26	H28	1.092649
C26	H27	1.088876
C29	C34	1.529359
C29	N31	1.503174
C29	H30	1.090485
N31	H32	1.064999
N31	H38	1.018796
N31	H33	1.017248
C34	O36	1.333598
C34	O35	1.195598
O36	H37	0.984097

Total SCF energy

	Value	Units
Total Energy	-1406.22238910	Eh
Nuclear Repulsion	1935.16003710	Eh
Electronic Energy	-3341.38242620	Eh
One Electron Energy	-5753.58293522	Eh
Two Electron Energy	2412.20050902	Eh
Potential Energy	-2806.85415456	Eh
Kinetic Energy	1400.63176546	Eh
Virial Ratio	2.00399150
Dispersion correction	-0.084183342	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.04909	-7.40933	3.63977
y	-1.59968	1.77429	0.17461
z	2.43507	-2.12858	0.30649
μ [Debye]			9.29490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2223891	Eh
Final Single Point Energy	-1406.31212248
Nuclear Repulsion	1935.1600371	Eh
Zero point vibrational energy	0.31070328	Eh
Dispersion correction	-0.084183342	Eh


Total enthalpy	-1405.97799142	Eh
Final Gibbs free energy	-1406.04294266	Eh

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