/GSH GSH-H_tt_193_OptFreq

Title:	/GSH GSH-H_tt_193_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302289
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_193_OptFreq
N	0.250084	2.532222	1.667018
H	1.109340	2.343484	1.168132
C	0.205702	3.397948	2.815758
H	1.209547	3.770279	3.028811
C	-0.282919	2.670609	4.052943
O	-0.044104	1.505107	4.316965
C	-0.917849	2.027715	1.200005
C	-0.810391	1.235499	-0.112923
O	-1.973329	2.217705	1.776824
N	-0.045762	0.009302	0.049250
H	-0.271407	1.865889	-0.825782
C	-2.192565	0.910452	-0.678146
H	-0.600064	-0.821211	0.206737
H	-2.815572	1.801115	-0.651768
H	-2.089814	0.594680	-1.716662
O	-0.966468	3.451269	4.865945
H	-1.226008	2.943580	5.647878
H	-0.450104	4.252611	2.646782
S	-3.042064	-0.451168	0.158626
H	-3.209900	0.179686	1.326524
C	1.296023	-0.038993	0.041287
O	2.011682	0.953267	0.008999
C	1.915695	-1.434552	0.029644
H	1.146889	-2.203492	0.153321
H	2.324370	-1.560476	-0.974823
C	3.055954	-1.561493	1.045519
H	3.552204	-0.593863	1.130974
H	3.810682	-2.272831	0.699871
C	2.603880	-1.985195	2.442998
H	3.434205	-1.938879	3.145778
N	2.062781	-3.395920	2.434924
H	1.037580	-3.259262	2.594130
H	2.230006	-3.875473	1.552607
C	1.423330	-1.153780	2.967001
O	0.326083	-1.673601	3.048237
O	1.756076	0.061109	3.249455
H	0.975059	0.617530	3.600937
H	2.439383	-3.963939	3.191212

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	1.439116
N1	C7	1.355248
N1	H2	1.011351
C3	C5	1.516047
C3	H4	1.091662
C3	H18	1.090451
C5	O16	1.318196
C5	O6	1.218661
C7	C8	1.537184
C7	O9	1.217725
C8	C12	1.528247
C8	N10	1.454138
C8	H11	1.093647
N10	C21	1.342677
N10	H13	1.010844
C12	S19	1.809930
C12	H15	1.090314
C12	H14	1.087251
O16	H17	0.967744
S19	H20	1.337958
C21	C23	1.526995
C21	O22	1.223842
C23	C26	1.532419
C23	H24	1.094362
C23	H25	1.091708
C26	C29	1.528673
C26	H28	1.093201
C26	H27	1.090814
C29	C34	1.536076
C29	N31	1.510959
C29	H30	1.088800
N31	H32	1.046451
N31	H38	1.018060
N31	H33	1.018046
C34	O36	1.290913
C34	O35	1.216867
O36	H37	1.021338

Total SCF energy

	Value	Units
Total Energy	-1406.24382504	Eh
Nuclear Repulsion	1944.12516299	Eh
Electronic Energy	-3350.36898803	Eh
One Electron Energy	-5773.19503881	Eh
Two Electron Energy	2422.82605078	Eh
Potential Energy	-2806.88597111	Eh
Kinetic Energy	1400.64214607	Eh
Virial Ratio	2.00399936
Dispersion correction	-0.081846304	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.72549	-6.35330	3.37219
y	-8.73581	4.86726	-3.86855
z	-4.64129	5.49414	0.85284
μ [Debye]			13.22337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24382504	Eh
Final Single Point Energy	-1406.33250646
Nuclear Repulsion	1944.12516299	Eh
Zero point vibrational energy	0.31057848	Eh
Dispersion correction	-0.081846304	Eh


Total enthalpy	-1405.99882491	Eh
Final Gibbs free energy	-1406.0632615	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License