/GSH GSH-H_tt_081_OptFreq

Title:	/GSH GSH-H_tt_081_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302398
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_tt_081_OptFreq
N	-0.091237	3.549219	-0.291206
H	-0.068281	3.729390	0.703856
C	0.298289	4.643153	-1.148997
H	1.280537	4.478614	-1.600805
C	0.350019	5.906971	-0.318035
O	0.144868	5.942503	0.865757
C	-0.293077	2.323180	-0.771754
C	-0.842099	1.262597	0.202030
O	-0.164851	2.034735	-1.959343
N	-0.128774	0.000930	0.034814
H	-1.844838	1.077685	-0.192973
C	-1.038041	1.661270	1.664443
H	-0.677636	-0.813079	-0.181152
H	-1.690538	2.534509	1.699867
H	-1.552167	0.841480	2.165305
O	0.662668	6.967058	-1.067651
H	0.682092	7.746161	-0.495199
H	-0.412616	4.770984	-1.967359
S	0.515548	2.015287	2.541625
H	-0.075841	2.368015	3.688822
C	1.199677	-0.105225	-0.064929
O	1.936790	0.880703	0.075148
C	1.733025	-1.492316	-0.361445
H	1.807758	-2.019287	0.593622
H	1.002335	-2.024448	-0.968108
C	3.106131	-1.540679	-1.056059
H	3.187101	-2.509770	-1.546464
H	3.906730	-1.513063	-0.312177
C	3.404427	-0.455999	-2.105426
H	4.110110	-0.833138	-2.847072
N	4.037048	0.727745	-1.430579
H	3.355662	0.968131	-0.651858
H	4.955967	0.503622	-1.057566
C	2.139536	0.013102	-2.831322
O	1.272539	-0.753906	-3.132104
O	2.135746	1.330261	-3.030159
H	1.205714	1.654337	-3.039575
H	4.100167	1.519201	-2.068894

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	1.443685
N1	C7	1.332230
N1	H2	1.011502
C3	C5	1.513410
C3	H4	1.093625
C3	H18	1.091532
C5	O16	1.335462
C5	O6	1.201962
C7	C8	1.540947
C7	O9	1.228825
C8	C12	1.528393
C8	N10	1.458971
C8	H11	1.093483
N10	C21	1.336413
N10	H13	1.005237
C12	S19	1.818905
C12	H14	1.090667
C12	H15	1.089607
O16	H17	0.966995
S19	H20	1.337991
C21	C23	1.515389
C21	O22	1.238956
C23	C26	1.539561
C23	H24	1.093360
C23	H25	1.088629
C26	C29	1.538403
C26	H28	1.093198
C26	H27	1.089124
C29	C34	1.531969
C29	N31	1.502291
C29	H30	1.090991
N31	H32	1.062299
N31	H38	1.018741
N31	H33	1.016751
C34	O36	1.332088
C34	O35	1.196016
O36	H37	0.984923

Total SCF energy

	Value	Units
Total Energy	-1406.23949447	Eh
Nuclear Repulsion	1931.95876734	Eh
Electronic Energy	-3338.19826180	Eh
One Electron Energy	-5748.71415055	Eh
Two Electron Energy	2410.51588875	Eh
Potential Energy	-2806.90180270	Eh
Kinetic Energy	1400.66230824	Eh
Virial Ratio	2.00398182
Dispersion correction	-0.082712927	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.86966	-2.48293	2.38673
y	-9.31006	7.71963	-1.59044
z	1.23006	-1.25085	-0.02079
μ [Debye]			7.29031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23949447	Eh
Final Single Point Energy	-1406.33050623
Nuclear Repulsion	1931.95876734	Eh
Zero point vibrational energy	0.31027781	Eh
Dispersion correction	-0.082712927	Eh


Total enthalpy	-1405.99500799	Eh
Final Gibbs free energy	-1406.05985446	Eh

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