/GSH GSH-H_ct_029_OptFreq

Title:	/GSH GSH-H_ct_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303104
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_ct_029_OptFreq
N	-2.384116	-0.767061	-1.934753
H	-2.955734	-0.120968	-1.407409
C	-2.793733	-0.961516	-3.309421
H	-2.009046	-0.659892	-4.006266
C	-4.028133	-0.113316	-3.540799
O	-4.523718	0.577399	-2.689517
C	-1.349818	-1.388941	-1.387124
C	-0.987740	-1.042226	0.062961
O	-0.666207	-2.200192	-2.035522
N	0.013138	0.006049	0.071634
H	-0.563537	-1.948301	0.490570
C	-2.174112	-0.644436	0.941348
H	-0.316262	0.960818	0.076754
H	-2.567983	0.336842	0.665175
H	-2.982971	-1.366617	0.821177
O	-4.477130	-0.235106	-4.787116
H	-5.261280	0.322531	-4.888816
H	-3.027404	-2.008824	-3.510166
S	-1.765056	-0.669208	2.699314
H	-0.906554	0.356634	2.682006
C	1.381915	-0.085805	0.026549
O	2.069682	0.910006	0.031712
C	2.014710	-1.459095	-0.107639
H	2.861128	-1.490786	0.578751
H	1.327602	-2.255806	0.176141
C	2.501563	-1.616293	-1.556751
H	3.438376	-1.077295	-1.690495
H	1.779682	-1.186606	-2.253671
C	2.727898	-3.071251	-1.960144
H	3.095806	-3.111686	-2.984975
N	1.424953	-3.831362	-1.911207
H	1.399698	-4.418961	-1.077180
H	0.592144	-3.169685	-1.894907
C	3.787993	-3.721249	-1.077008
O	4.921075	-3.354829	-1.063948
O	3.285929	-4.713240	-0.311804
H	3.997161	-5.071476	0.238599
H	1.326178	-4.449123	-2.713711

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	1.447519
N1	C7	1.325294
N1	H2	1.011076
C3	C5	1.515494
C3	H4	1.091927
C3	H18	1.091675
C5	O16	1.330315
C5	O6	1.203068
C7	C8	1.534294
C7	O9	1.243331
C8	C12	1.528816
C8	N10	1.449383
C8	H11	1.088012
N10	C21	1.372596
N10	H13	1.010007
C12	S19	1.805100
C12	H14	1.092846
C12	H15	1.090981
O16	H17	0.967571
S19	H20	1.337788
C21	C23	1.518012
C21	O22	1.210244
C23	C26	1.536770
C23	H24	1.090211
C23	H25	1.089677
C26	C29	1.526714
C26	H28	1.091531
C26	H27	1.089048
C29	C34	1.525198
C29	N31	1.509248
C29	H30	1.089619
N31	H33	1.063792
N31	H32	1.020545
N31	H38	1.017545
C34	O36	1.349686
C34	O35	1.190928
O36	H37	0.968053

Total SCF energy

	Value	Units
Total Energy	-1406.23326743	Eh
Nuclear Repulsion	1790.80606812	Eh
Electronic Energy	-3197.03933554	Eh
One Electron Energy	-5464.86486729	Eh
Two Electron Energy	2267.82553175	Eh
Potential Energy	-2806.86111344	Eh
Kinetic Energy	1400.62784601	Eh
Virial Ratio	2.00400208
Dispersion correction	-0.077491967	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96426	-2.17634	-0.21208
y	-4.96220	1.74800	-3.21420
z	-2.95808	1.14152	-1.81656
μ [Debye]			9.39982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23326743	Eh
Final Single Point Energy	-1406.31581577
Nuclear Repulsion	1790.80606812	Eh
Zero point vibrational energy	0.30997093	Eh
Dispersion correction	-0.077491967	Eh


Total enthalpy	-1405.98167869	Eh
Final Gibbs free energy	-1406.04856296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License