/GSH GSH-H_ct_205_OptFreq

Title:	/GSH GSH-H_ct_205_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302932
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_205_OptFreq
N	-1.205155	-0.788610	-2.734487
H	-1.615710	0.097513	-2.498664
C	-0.697509	-0.969010	-4.074842
H	-0.803362	-2.005469	-4.389599
C	0.770557	-0.578125	-4.148536
O	1.284404	0.190089	-3.358565
C	-0.674370	-1.556706	-1.747495
C	-0.888105	-1.105753	-0.294891
O	0.018270	-2.527102	-1.993050
N	0.012208	0.013212	-0.023331
H	-0.612123	-1.958015	0.324938
C	-2.322601	-0.710692	0.030593
H	-0.391119	0.940160	-0.013668
H	-2.646756	0.135320	-0.579817
H	-2.971431	-1.558160	-0.186018
O	1.415778	-1.151882	-5.146004
H	2.352765	-0.896653	-5.115271
H	-1.257754	-0.342548	-4.770494
S	-2.414222	-0.272498	1.788668
H	-3.743688	-0.137146	1.835045
C	1.356970	0.015325	0.004386
O	1.963568	1.093755	0.007066
C	2.130500	-1.288605	0.080537
H	2.825273	-1.160458	0.914008
H	1.474076	-2.122248	0.319989
C	2.893781	-1.683442	-1.193193
H	2.192090	-1.805686	-2.015102
H	3.329563	-2.667621	-1.014036
C	4.057000	-0.787896	-1.648638
H	4.835532	-0.735098	-0.887180
N	3.611046	0.596830	-1.959812
H	2.902457	0.563987	-2.714972
H	3.121823	0.992200	-1.111740
C	4.608924	-1.385961	-2.936080
O	4.270076	-1.008153	-4.030940
O	5.447735	-2.383001	-2.698486
H	5.730106	-2.772264	-3.539202
H	4.384486	1.189681	-2.249560

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	1.444576
N1	C7	1.358623
N1	H2	1.004680
C3	C5	1.521000
C3	H18	1.090991
C3	H4	1.088358
C5	O16	1.319261
C5	O6	1.215831
C7	C8	1.535936
C7	O9	1.217258
C8	C12	1.523086
C8	N10	1.461640
C8	H11	1.089360
N10	C21	1.345049
N10	H13	1.010939
C12	S19	1.814176
C12	H14	1.092434
C12	H15	1.089083
O16	H17	0.971613
S19	H20	1.337143
C21	C23	1.518019
C21	O22	1.237328
C23	C26	1.536516
C23	H24	1.092614
C23	H25	1.087746
C26	C29	1.537046
C26	H28	1.091151
C26	H27	1.087588
C29	C34	1.523092
C29	N31	1.487673
C29	H30	1.090283
N31	H33	1.055880
N31	H32	1.036071
N31	H38	1.016679
C34	O36	1.324441
C34	O35	1.206762
O36	H37	0.968536

Total SCF energy

	Value	Units
Total Energy	-1406.25023325	Eh
Nuclear Repulsion	1921.69351241	Eh
Electronic Energy	-3327.94374566	Eh
One Electron Energy	-5726.86356892	Eh
Two Electron Energy	2398.91982327	Eh
Potential Energy	-2806.92792436	Eh
Kinetic Energy	1400.67769111	Eh
Virial Ratio	2.00397846
Dispersion correction	-0.083132549	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54295	1.76179	1.21884
y	-0.29754	0.83353	0.53599
z	1.38750	-2.29223	-0.90473
μ [Debye]			4.09173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25023325	Eh
Final Single Point Energy	-1406.3395231
Nuclear Repulsion	1921.69351241	Eh
Zero point vibrational energy	0.31133775	Eh
Dispersion correction	-0.083132549	Eh


Total enthalpy	-1406.00427565	Eh
Final Gibbs free energy	-1406.06892425	Eh

Report data

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