/GSH GSH-H_ct_150_OptFreq

Title:	/GSH GSH-H_ct_150_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302983
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_150_OptFreq
N	-0.633435	-2.639145	2.485704
H	-1.314866	-3.202762	1.997054
C	0.091908	-3.172780	3.615367
H	0.055685	-2.495215	4.467658
C	1.549876	-3.411659	3.237622
O	1.940665	-3.552012	2.104525
C	-0.203802	-1.498243	1.929886
C	-0.802642	-1.089624	0.560538
O	0.650267	-0.797823	2.462603
N	0.011623	-0.016848	0.000773
H	-1.776743	-0.641151	0.768610
C	-1.024408	-2.226944	-0.453160
H	-0.370296	0.914237	0.075343
H	-1.174962	-1.779149	-1.433933
H	-0.154001	-2.879089	-0.518691
O	2.344178	-3.430319	4.303170
H	3.260926	-3.517459	3.993647
H	-0.353461	-4.122030	3.914551
S	-2.401327	-3.338509	-0.081807
H	-3.375910	-2.420747	-0.116821
C	1.360923	-0.006655	-0.032070
O	1.965478	1.073851	-0.059390
C	2.109051	-1.318630	-0.129743
H	1.586087	-2.120191	0.380995
H	2.128857	-1.575273	-1.193553
C	3.550069	-1.282216	0.390192
H	4.195727	-0.695365	-0.268164
H	3.920266	-2.307433	0.376847
C	3.679782	-0.753114	1.828284
H	2.796475	-1.013234	2.406085
N	3.763813	0.747084	1.794820
H	4.713032	1.046222	1.573740
H	3.094997	1.070606	1.029915
C	4.896463	-1.344916	2.521183
O	4.883820	-2.378775	3.125904
O	5.992098	-0.589458	2.340589
H	6.747435	-1.021100	2.765133
H	3.493021	1.162148	2.683956

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	1.444655
N1	C7	1.339842
N1	H2	1.010342
C3	C5	1.524934
C3	H18	1.090385
C3	H4	1.089406
C5	O16	1.329156
C5	O6	1.206782
C7	C8	1.549417
C7	O9	1.226299
C8	C12	1.539565
C8	N10	1.458497
C8	H11	1.092380
N10	C21	1.349738
N10	H13	1.009129
C12	S19	1.808144
C12	H15	1.089585
C12	H14	1.088624
O16	H17	0.971506
S19	H20	1.339151
C21	C23	1.513444
C21	O22	1.238437
C23	C26	1.532381
C23	H25	1.094509
C23	H24	1.084825
C26	C29	1.537818
C26	H27	1.093024
C26	H28	1.090089
C29	C34	1.520083
C29	N31	1.502922
C29	H30	1.087082
N31	H33	1.066331
N31	H32	1.019498
N31	H38	1.017924
C34	O36	1.343036
C34	O35	1.197795
O36	H37	0.968032

Total SCF energy

	Value	Units
Total Energy	-1406.24589128	Eh
Nuclear Repulsion	1941.60677815	Eh
Electronic Energy	-3347.85266944	Eh
One Electron Energy	-5767.28276507	Eh
Two Electron Energy	2419.43009564	Eh
Potential Energy	-2806.91773101	Eh
Kinetic Energy	1400.67183973	Eh
Virial Ratio	2.00397956
Dispersion correction	-0.085146890	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71782	0.45780	1.17562
y	3.86589	-2.08353	1.78235
z	-4.16879	4.20102	0.03223
μ [Debye]			5.42774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24589128	Eh
Final Single Point Energy	-1406.33724725
Nuclear Repulsion	1941.60677815	Eh
Zero point vibrational energy	0.31159742	Eh
Dispersion correction	-0.085146890	Eh


Total enthalpy	-1406.00214158	Eh
Final Gibbs free energy	-1406.06620455	Eh

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