/GSH GSH-H_cc_226_OptFreq

Title:	/GSH GSH-H_cc_226_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303281
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_cc_226_OptFreq
N	-2.212961	-1.303353	-2.267743
H	-3.058327	-1.029649	-2.746223
C	-1.484421	-2.459490	-2.751111
H	-1.445102	-3.267759	-2.020139
C	-0.056065	-2.127263	-3.177798
O	0.802301	-2.968126	-3.275102
C	-2.051182	-0.700576	-1.048878
C	-0.890204	-1.148653	-0.147481
O	-2.763676	0.207439	-0.682778
N	-0.000260	-0.000076	-0.025140
H	-0.338953	-1.975022	-0.586226
C	-1.458818	-1.599558	1.198032
H	-0.439671	0.908789	0.045483
H	-0.645626	-1.892679	1.862631
H	-2.005057	-0.783691	1.667585
O	0.208631	-0.844121	-3.418308
H	-0.594043	-0.318823	-3.290641
H	-1.998596	-2.852312	-3.629709
S	-2.529706	-3.045070	1.005199
H	-3.645976	-2.371900	0.702948
C	1.339690	-0.010459	-0.012857
O	1.969291	1.055239	0.029821
C	2.039462	-1.355415	-0.032397
H	1.689546	-1.925425	0.832028
H	1.720471	-1.922792	-0.907668
C	3.568683	-1.298981	0.018166
H	3.927960	-2.322767	0.118719
H	3.901260	-0.759134	0.907678
C	4.267427	-0.703267	-1.212744
H	5.305499	-1.037601	-1.240333
N	4.254500	0.792400	-1.185815
H	3.382007	1.080116	-0.641189
H	5.087841	1.184701	-0.757594
C	3.597288	-1.100133	-2.529526
O	3.276809	-0.275788	-3.346223
O	3.408682	-2.402719	-2.601849
H	2.736363	-2.616298	-3.280627
H	4.154509	1.124951	-2.151780

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	1.449506
N1	C7	1.369359
N1	H2	1.009208
C3	C5	1.527297
C3	H18	1.091155
C3	H4	1.090488
C5	O16	1.332052
C5	O6	1.205533
C7	C8	1.536606
C7	O9	1.210854
C8	C12	1.528739
C8	N10	1.458148
C8	H11	1.085938
N10	C21	1.340047
N10	H13	1.011981
C12	S19	1.809279
C12	H14	1.090364
C12	H15	1.088346
O16	H17	0.967741
S19	H20	1.338123
C21	C23	1.516235
C21	O22	1.238520
C23	C26	1.531097
C23	H24	1.092970
C23	H25	1.090766
C26	C29	1.535662
C26	H28	1.092371
C26	H27	1.089646
C29	C34	1.529870
C29	N31	1.495965
C29	H30	1.090933
N31	H32	1.068008
N31	H38	1.026488
N31	H33	1.015741
C34	O36	1.318155
C34	O35	1.203846
O36	H37	0.978963

Total SCF energy

	Value	Units
Total Energy	-1406.23987466	Eh
Nuclear Repulsion	1927.01543131	Eh
Electronic Energy	-3333.25530596	Eh
One Electron Energy	-5736.79365717	Eh
Two Electron Energy	2403.53835121	Eh
Potential Energy	-2806.88177982	Eh
Kinetic Energy	1400.64190517	Eh
Virial Ratio	2.00399672
Dispersion correction	-0.083478589	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.79176	-4.28918	2.50258
y	0.29698	0.43820	0.73518
z	5.43029	-5.20183	0.22846
μ [Debye]			6.65523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23987466	Eh
Final Single Point Energy	-1406.3294983
Nuclear Repulsion	1927.01543131	Eh
Zero point vibrational energy	0.31055383	Eh
Dispersion correction	-0.083478589	Eh


Total enthalpy	-1405.99506784	Eh
Final Gibbs free energy	-1406.05965847	Eh

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