/GSH GSH-H_cc_269_OptFreq

Title:	/GSH GSH-H_cc_269_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303238
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_269_OptFreq
N	-1.109296	-2.898192	-2.003310
H	-0.806050	-3.227594	-2.907232
C	-1.668133	-3.884103	-1.115466
H	-2.448574	-3.460586	-0.477798
C	-0.637083	-4.537947	-0.190590
O	0.449858	-4.073836	0.012849
C	-0.518399	-1.714316	-1.664048
C	-0.861277	-1.114048	-0.285352
O	0.213514	-1.127170	-2.429704
N	0.002052	0.017621	-0.001649
H	-0.727415	-1.876548	0.483013
C	-2.316444	-0.630237	-0.233776
H	-0.414391	0.927801	-0.162566
H	-2.518184	-0.237126	0.761821
H	-2.990843	-1.462558	-0.419945
O	-1.037910	-5.648196	0.438497
H	-1.914814	-5.931059	0.158172
H	-2.156381	-4.648269	-1.723169
S	-2.595007	0.673014	-1.472085
H	-3.647743	1.222019	-0.857869
C	1.336158	0.029626	0.001587
O	1.937642	1.122223	0.027492
C	2.126273	-1.260202	-0.013456
H	1.491675	-2.135681	-0.109993
H	2.715025	-1.218823	-0.933885
C	3.034458	-1.491270	1.209403
H	3.713287	-2.310917	0.964481
H	2.446768	-1.838756	2.058427
C	3.847839	-0.287707	1.700945
H	3.204308	0.381775	2.276201
N	4.340346	0.540691	0.561460
H	4.858690	-0.010072	-0.118975
H	3.403157	0.931078	0.138860
C	4.966667	-0.726005	2.635919
O	4.822783	-1.561861	3.475253
O	6.104911	-0.041777	2.414064
H	6.767708	-0.333244	3.056458
H	4.950316	1.288617	0.884110

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	1.439648
N1	C7	1.365950
N1	H2	1.008731
C3	C5	1.531657
C3	H4	1.093195
C3	H18	1.091622
C5	O16	1.337560
C5	O6	1.199261
C7	C8	1.542300
C7	O9	1.211060
C8	C12	1.534355
C8	N10	1.451378
C8	H11	1.090738
N10	C21	1.334164
N10	H13	1.013778
C12	S19	1.819195
C12	H14	1.089242
C12	H15	1.087305
O16	H17	0.963096
S19	H20	1.336758
C21	C23	1.512668
C21	O22	1.247486
C23	C26	1.540642
C23	H25	1.093403
C23	H24	1.085586
C26	C29	1.533547
C26	H27	1.092070
C26	H28	1.089481
C29	C34	1.522517
C29	N31	1.492392
C29	H30	1.092363
N31	H33	1.099689
N31	H38	1.017625
N31	H32	1.017355
C34	O36	1.346472
C34	O35	1.193247
O36	H37	0.967948

Total SCF energy

	Value	Units
Total Energy	-1406.22691312	Eh
Nuclear Repulsion	1817.30172904	Eh
Electronic Energy	-3223.52864215	Eh
One Electron Energy	-5519.25129717	Eh
Two Electron Energy	2295.72265501	Eh
Potential Energy	-2806.85168817	Eh
Kinetic Energy	1400.62477506	Eh
Virial Ratio	2.00399974
Dispersion correction	-0.080596915	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72491	1.58375	0.85884
y	-0.42319	0.45756	0.03437
z	1.69372	-0.97968	0.71403
μ [Debye]			2.84026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22691312	Eh
Final Single Point Energy	-1406.31193862
Nuclear Repulsion	1817.30172904	Eh
Zero point vibrational energy	0.30947061	Eh
Dispersion correction	-0.080596915	Eh


Total enthalpy	-1405.9795304	Eh
Final Gibbs free energy	-1406.0461923	Eh

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