/GSH GSH-H_tc_353_OptFreq

Title:	/GSH GSH-H_tc_353_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302501
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_353_OptFreq
N	-0.374012	2.862185	-1.101887
H	-0.036580	3.792927	-1.293484
C	-0.562786	1.979776	-2.229380
H	-1.168274	1.119387	-1.961521
C	0.748085	1.469202	-2.811579
O	1.002014	0.303340	-3.008560
C	-0.381643	2.555574	0.225968
C	-0.883950	1.156714	0.638823
O	-0.117158	3.387230	1.066149
N	-0.063511	0.056729	0.136510
H	-1.868255	1.040282	0.173155
C	-1.081159	1.060290	2.154911
H	-0.514552	-0.840582	0.068890
H	-1.642812	1.926848	2.496953
H	-1.672181	0.169764	2.377137
O	1.587806	2.464954	-3.089047
H	2.423128	2.085324	-3.403914
H	-1.086864	2.520423	-3.021456
S	0.429058	0.886816	3.125716
H	0.882101	2.124162	2.897538
C	1.263865	0.081232	0.002773
O	1.902371	1.140310	0.104371
C	1.908649	-1.236236	-0.370280
H	1.423081	-2.036712	0.191571
H	1.674629	-1.404631	-1.423488
C	3.417145	-1.352856	-0.129503
H	3.704867	-2.371040	-0.392174
H	3.638597	-1.238104	0.935309
C	4.353381	-0.416592	-0.908203
H	5.361302	-0.838096	-0.894167
N	4.403685	0.938269	-0.288574
H	4.751580	1.618526	-0.965993
H	3.364748	1.170435	-0.047150
C	3.990847	-0.193292	-2.372934
O	4.026943	0.901930	-2.879407
O	3.683015	-1.317881	-2.988970
H	3.406131	-1.119835	-3.896175
H	4.977204	0.953588	0.550050

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	1.444134
N1	C7	1.362816
N1	H2	1.008390
C3	C5	1.522506
C3	H18	1.092859
C3	H4	1.085649
C5	O16	1.331781
C5	O6	1.209345
C7	C8	1.542586
C7	O9	1.211407
C8	C12	1.531898
C8	N10	1.461303
C8	H11	1.095107
N10	C21	1.334321
N10	H13	1.006567
C12	S19	1.803694
C12	H15	1.091663
C12	H14	1.087828
O16	H17	0.970063
S19	H20	1.337288
C21	C23	1.513485
C21	O22	1.240830
C23	C26	1.532036
C23	H25	1.091957
C23	H24	1.091886
C26	C29	1.536067
C26	H28	1.093633
C26	H27	1.090174
C29	C34	1.525362
C29	N31	1.490677
C29	H30	1.092597
N31	H33	1.091594
N31	H32	1.021116
N31	H38	1.016095
C34	O36	1.318697
C34	O35	1.207199
O36	H37	0.968973

Total SCF energy

	Value	Units
Total Energy	-1406.23722264	Eh
Nuclear Repulsion	1995.15824927	Eh
Electronic Energy	-3401.39547191	Eh
One Electron Energy	-5873.95232081	Eh
Two Electron Energy	2472.55684890	Eh
Potential Energy	-2806.90242075	Eh
Kinetic Energy	1400.66519811	Eh
Virial Ratio	2.00397813
Dispersion correction	-0.085336224	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.67598	0.49228	2.16827
y	-6.21235	4.26963	-1.94273
z	1.81418	-2.83992	-1.02574
μ [Debye]			7.84576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23722264	Eh
Final Single Point Energy	-1406.33284054
Nuclear Repulsion	1995.15824927	Eh
Zero point vibrational energy	0.31077713	Eh
Dispersion correction	-0.085336224	Eh


Total enthalpy	-1405.99551679	Eh
Final Gibbs free energy	-1406.05893984	Eh

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