/GSH GSH-H_tc_059_OptFreq

Title:	/GSH GSH-H_tc_059_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302783
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_059_OptFreq
N	-0.312573	1.710130	2.397214
H	-0.167093	2.446402	3.071142
C	-0.797150	0.461090	2.912225
H	-1.414849	0.626388	3.799590
C	0.287556	-0.520619	3.316683
O	1.483990	-0.352413	3.230430
C	-0.434514	2.222157	1.123515
C	-0.713954	1.285559	-0.061275
O	-0.320552	3.409717	0.932226
N	0.025123	0.026870	0.034975
H	-0.353929	1.844409	-0.924934
C	-2.211175	1.017719	-0.242858
H	-0.460849	-0.843967	-0.103651
H	-2.339663	0.270653	-1.029509
H	-2.666984	0.619081	0.664781
O	-0.252118	-1.636071	3.799249
H	0.448376	-2.229326	4.102970
H	-1.442993	-0.052633	2.203663
S	-3.133740	2.454983	-0.827290
H	-2.703520	3.317355	0.101191
C	1.369973	0.040003	0.040032
O	1.983521	1.107736	0.038985
C	2.078220	-1.303089	0.065215
H	1.681048	-1.904006	0.887266
H	1.821346	-1.830955	-0.857265
C	3.599448	-1.187549	0.154330
H	3.963843	-0.492293	-0.605539
H	4.042233	-2.158883	-0.064162
C	4.148950	-0.776682	1.524494
H	3.758525	-1.443683	2.294990
N	3.744180	0.618385	1.908520
H	4.545188	1.158534	2.231095
H	3.273121	1.068934	1.087666
C	5.666998	-0.946693	1.542052
O	6.202313	-1.957190	1.202554
O	6.306232	0.148372	1.993062
H	7.258419	-0.024834	1.993688
H	3.017133	0.577527	2.631759

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	1.435323
N1	C7	1.378169
N1	H2	1.008682
C3	C5	1.517869
C3	H4	1.093751
C3	H18	1.087697
C5	O16	1.329794
C5	O6	1.211275
C7	C8	1.535913
C7	O9	1.208254
C8	C12	1.531790
C8	N10	1.462804
C8	H11	1.089880
N10	C21	1.344924
N10	H13	1.006848
C12	S19	1.805108
C12	H14	1.092445
C12	H15	1.091092
O16	H17	0.966897
S19	H20	1.338227
C21	C23	1.518599
C21	O22	1.231461
C23	C26	1.528210
C23	H25	1.093433
C23	H24	1.092984
C26	C29	1.532356
C26	H27	1.092504
C26	H28	1.089627
C29	C34	1.527639
C29	N31	1.502507
C29	H30	1.091323
N31	H33	1.048185
N31	H38	1.026324
N31	H32	1.018543
C34	O36	1.345807
C34	O35	1.192864
O36	H37	0.967812

Total SCF energy

	Value	Units
Total Energy	-1406.23778177	Eh
Nuclear Repulsion	1859.92774287	Eh
Electronic Energy	-3266.16552465	Eh
One Electron Energy	-5603.13018708	Eh
Two Electron Energy	2336.96466243	Eh
Potential Energy	-2806.88622693	Eh
Kinetic Energy	1400.64844516	Eh
Virial Ratio	2.00399053
Dispersion correction	-0.081011106	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.70463	0.99394	1.69857
y	-6.18217	3.98983	-2.19234
z	0.58156	1.23899	1.82056
μ [Debye]			8.43246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23778177	Eh
Final Single Point Energy	-1406.32338383
Nuclear Repulsion	1859.92774287	Eh
Zero point vibrational energy	0.31003389	Eh
Dispersion correction	-0.081011106	Eh


Total enthalpy	-1405.98924045	Eh
Final Gibbs free energy	-1406.05521078	Eh

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