/GSH GSH-H_cc_280_OptFreq

Title:	/GSH GSH-H_cc_280_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303227
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_cc_280_OptFreq
N	-2.930089	-1.354982	-1.318770
H	-3.787204	-0.978212	-1.705291
C	-2.570016	-2.679574	-1.773571
H	-1.673691	-2.676545	-2.401846
C	-3.710018	-3.219366	-2.614026
O	-4.711292	-2.607984	-2.866558
C	-2.238538	-0.541760	-0.503482
C	-0.956576	-1.071960	0.163464
O	-2.583795	0.596253	-0.236611
N	-0.020694	0.046472	0.116823
H	-0.546143	-1.927284	-0.370040
C	-1.261458	-1.439231	1.623105
H	-0.467161	0.958867	0.123300
H	-0.332844	-1.695983	2.135632
H	-1.684280	-0.570948	2.127426
O	-3.445250	-4.459365	-3.037122
H	-4.193246	-4.760490	-3.570960
H	-2.405435	-3.366871	-0.941625
S	-2.343886	-2.870297	1.824094
H	-3.494527	-2.245412	1.547408
C	1.302773	0.015340	0.085505
O	1.955461	1.078130	0.071129
C	2.004288	-1.331909	0.050742
H	1.474496	-2.030123	0.698828
H	1.909430	-1.733879	-0.963668
C	3.472771	-1.285432	0.497149
H	3.778908	-2.300942	0.757027
H	3.566222	-0.704119	1.416894
C	4.488138	-0.746280	-0.524909
H	5.499270	-0.936175	-0.158602
N	4.329066	0.719424	-0.740752
H	3.324422	0.995494	-0.376494
H	5.040527	1.264992	-0.263707
C	4.327063	-1.402818	-1.901891
O	4.034534	-0.755235	-2.866676
O	4.490731	-2.722432	-1.962885
H	4.794080	-3.104341	-1.132382
H	4.366241	0.898761	-1.750155

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	1.446043
N1	C7	1.343230
N1	H2	1.012917
C3	C5	1.515699
C3	H4	1.094595
C3	H18	1.091604
C5	O16	1.336679
C5	O6	1.200046
C7	C8	1.539271
C7	O9	1.218809
C8	C12	1.535706
C8	N10	1.459089
C8	H11	1.088421
N10	C21	1.324204
N10	H13	1.015795
C12	S19	1.805546
C12	H14	1.091297
C12	H15	1.089511
O16	H17	0.967035
S19	H20	1.338287
C21	C23	1.519346
C21	O22	1.247289
C23	C26	1.535540
C23	H25	1.095265
C23	H24	1.090045
C26	C29	1.538264
C26	H28	1.092057
C26	H27	1.092024
C29	C34	1.533971
C29	N31	1.490027
C29	H30	1.092075
N31	H32	1.103725
N31	H38	1.025884
N31	H33	1.015575
C34	O36	1.331123
C34	O35	1.198227
O36	H37	0.963125

Total SCF energy

	Value	Units
Total Energy	-1406.23126707	Eh
Nuclear Repulsion	1759.36413024	Eh
Electronic Energy	-3165.59539731	Eh
One Electron Energy	-5402.37695788	Eh
Two Electron Energy	2236.78156056	Eh
Potential Energy	-2806.84642740	Eh
Kinetic Energy	1400.61516033	Eh
Virial Ratio	2.00400974
Dispersion correction	-0.077909908	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.55176	-8.10683	5.44493
y	0.33736	-0.66522	-0.32786
z	6.62291	-5.55369	1.06922
μ [Debye]			14.12883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23126707	Eh
Final Single Point Energy	-1406.3136607
Nuclear Repulsion	1759.36413024	Eh
Zero point vibrational energy	0.3087968	Eh
Dispersion correction	-0.077909908	Eh


Total enthalpy	-1405.98120475	Eh
Final Gibbs free energy	-1406.04773015	Eh

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