/GSH GSH-H_tc_220_OptFreq

Title:	/GSH GSH-H_tc_220_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302629
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_220_OptFreq
N	-2.514888	2.179014	1.504284
H	-3.245177	1.977080	2.170099
C	-1.840815	3.466410	1.583569
H	-2.381183	4.084320	2.302809
C	-1.817442	4.194047	0.239013
O	-0.804856	4.566817	-0.281430
C	-2.002780	1.064771	0.903421
C	-0.829998	1.255891	-0.063197
O	-2.477805	-0.040087	1.066122
N	-0.042171	0.039868	-0.024486
H	-0.182864	2.082579	0.220606
C	-1.393563	1.489506	-1.475479
H	-0.564182	-0.819681	0.068675
H	-1.871032	0.572254	-1.823202
H	-2.154911	2.266893	-1.471737
O	-3.007558	4.366955	-0.358470
H	-3.717522	3.968645	0.157330
H	-0.811022	3.379136	1.929217
S	-0.149481	1.922496	-2.712512
H	0.106445	3.148216	-2.234711
C	1.289223	0.034134	-0.076569
O	1.959986	1.074701	-0.082711
C	1.959058	-1.328823	-0.154706
H	1.996906	-1.735807	0.859195
H	1.340829	-2.014122	-0.739893
C	3.386134	-1.255876	-0.701024
H	3.843754	-2.242434	-0.627843
H	3.982589	-0.577460	-0.089496
C	3.510419	-0.823028	-2.170439
H	4.549208	-0.931128	-2.482122
N	3.098175	0.603179	-2.382041
H	2.242108	0.623856	-2.957864
H	2.827417	1.027499	-1.454587
C	2.637470	-1.671107	-3.088948
O	1.709141	-1.220031	-3.705625
O	3.023515	-2.940935	-3.087448
H	2.450810	-3.448039	-3.681138
H	3.817602	1.152502	-2.843329

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	1.455352
N1	C7	1.365587
N1	H2	1.008667
C3	C5	1.528997
C3	H4	1.091383
C3	H18	1.089754
C5	O16	1.342855
C5	O6	1.197977
C7	C8	1.531762
C7	O9	1.213603
C8	C12	1.538415
C8	N10	1.449442
C8	H11	1.087538
N10	C21	1.332425
N10	H13	1.009950
C12	S19	1.807061
C12	H14	1.090981
C12	H15	1.088115
O16	H17	0.963716
S19	H20	1.340217
C21	C23	1.520670
C21	O22	1.238039
C23	C26	1.529814
C23	H24	1.093190
C23	H25	1.092834
C26	C29	1.536875
C26	H28	1.090859
C26	H27	1.089985
C29	C34	1.524774
C29	N31	1.499596
C29	H30	1.089915
N31	H33	1.055238
N31	H32	1.031916
N31	H38	1.015932
C34	O36	1.327214
C34	O35	1.202312
O36	H37	0.968304

Total SCF energy

	Value	Units
Total Energy	-1406.23595568	Eh
Nuclear Repulsion	1891.60747262	Eh
Electronic Energy	-3297.84342830	Eh
One Electron Energy	-5667.15980447	Eh
Two Electron Energy	2369.31637617	Eh
Potential Energy	-2806.89004286	Eh
Kinetic Energy	1400.65408718	Eh
Virial Ratio	2.00398519
Dispersion correction	-0.082281246	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.06467	-4.75179	2.31289
y	-3.83157	2.23073	-1.60083
z	3.23322	-3.11358	0.11964
μ [Debye]			7.15616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23595568	Eh
Final Single Point Energy	-1406.32411114
Nuclear Repulsion	1891.60747262	Eh
Zero point vibrational energy	0.31058733	Eh
Dispersion correction	-0.082281246	Eh


Total enthalpy	-1405.98952006	Eh
Final Gibbs free energy	-1406.0549654	Eh

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