/GSH GSH-H_tc_281_OptFreq

Title:	/GSH GSH-H_tc_281_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302572
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_281_OptFreq
N	-2.005290	1.008324	2.017469
H	-2.914667	1.160690	2.426765
C	-1.155545	0.103776	2.751318
H	-1.501471	0.097787	3.788781
C	0.317278	0.431889	2.823200
O	1.125049	-0.468734	3.026267
C	-2.036526	1.286575	0.667424
C	-0.736059	1.260577	-0.144792
O	-3.068835	1.663398	0.159052
N	0.008963	0.012432	0.023124
H	-0.102780	2.044421	0.270770
C	-0.984318	1.581247	-1.618849
H	-0.456955	-0.862500	-0.157063
H	-0.074308	1.344434	-2.171614
H	-1.798593	0.978380	-2.019295
O	0.638724	1.691043	2.688100
H	1.610749	1.793209	2.687991
H	-1.213827	-0.929974	2.402928
S	-1.285838	3.331055	-1.938547
H	-2.524709	3.363466	-1.439001
C	1.366491	0.036120	0.005934
O	1.999007	1.079176	-0.013632
C	2.083408	-1.299690	0.080996
H	1.690534	-1.868734	0.927565
H	1.838594	-1.881303	-0.811800
C	3.605768	-1.143290	0.135588
H	3.947352	-0.578881	-0.732347
H	4.055325	-2.136723	0.060870
C	4.223042	-0.451968	1.361519
H	5.296844	-0.650532	1.346203
N	3.687728	-0.997082	2.649231
H	2.679351	-0.699283	2.805379
H	3.740735	-2.013779	2.668528
C	4.067572	1.063869	1.448982
O	3.493143	1.605530	2.365986
O	4.745394	1.668650	0.496710
H	4.591497	2.623128	0.546245
H	4.216867	-0.631224	3.439919

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	1.441807
N1	C7	1.378775
N1	H2	1.008814
C3	C5	1.510640
C3	H4	1.093632
C3	H18	1.092434
C5	O16	1.306541
C5	O6	1.226724
C7	C8	1.533488
C7	O9	1.210826
C8	C12	1.528825
C8	N10	1.463256
C8	H11	1.090021
N10	C21	1.357843
N10	H13	1.007498
C12	S19	1.804148
C12	H14	1.090756
C12	H15	1.089426
O16	H17	0.977379
S19	H20	1.336188
C21	C23	1.517891
C21	O22	1.220010
C23	C26	1.531346
C23	H25	1.093294
C23	H24	1.093087
C26	C29	1.536834
C26	H28	1.092975
C26	H27	1.090206
C29	C34	1.526297
C29	N31	1.497302
C29	H30	1.092114
N31	H32	1.062963
N31	H38	1.019327
N31	H33	1.018261
C34	O36	1.316064
C34	O35	1.210067
O36	H37	0.968073

Total SCF energy

	Value	Units
Total Energy	-1406.22955532	Eh
Nuclear Repulsion	1951.16096061	Eh
Electronic Energy	-3357.39051593	Eh
One Electron Energy	-5786.35615699	Eh
Two Electron Energy	2428.96564106	Eh
Potential Energy	-2806.88581681	Eh
Kinetic Energy	1400.65626149	Eh
Virial Ratio	2.00397906
Dispersion correction	-0.084572669	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.54978	-2.85814	3.69164
y	-13.13354	9.23949	-3.89405
z	1.53435	0.79610	2.33046
μ [Debye]			14.86959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22955532	Eh
Final Single Point Energy	-1406.32027406
Nuclear Repulsion	1951.16096061	Eh
Zero point vibrational energy	0.31130035	Eh
Dispersion correction	-0.084572669	Eh


Total enthalpy	-1405.9855578	Eh
Final Gibbs free energy	-1406.04929666	Eh

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