/GSH GSH-H_tt_280_OptFreq

Title:	/GSH GSH-H_tt_280_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302208
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_280_OptFreq
N	-0.245035	3.249223	-1.612505
H	-0.534141	3.775915	-0.807549
C	0.134456	3.980668	-2.804589
H	0.076506	3.300567	-3.655427
C	1.535619	4.568489	-2.756835
O	1.809282	5.675958	-3.111622
C	-0.167821	1.914168	-1.530002
C	-0.709996	1.252064	-0.244286
O	0.245525	1.220320	-2.457520
N	0.021345	0.019109	-0.033988
H	-1.736913	0.966499	-0.487755
C	-0.736429	2.139008	1.006246
H	-0.482422	-0.849094	-0.033145
H	0.276106	2.454046	1.255961
H	-1.346399	3.027749	0.843702
O	2.466199	3.695245	-2.290885
H	3.297561	4.189877	-2.265299
H	-0.553785	4.806908	-2.969758
S	-1.374016	1.277256	2.460815
H	-2.671878	1.368517	2.146364
C	1.363696	0.006140	-0.028202
O	2.016700	1.050759	0.004019
C	2.029173	-1.338856	-0.211432
H	2.966158	-1.338570	0.346764
H	1.401582	-2.139777	0.182644
C	2.285370	-1.609677	-1.705875
H	1.354189	-1.517251	-2.272338
H	2.626460	-2.638360	-1.815776
C	3.355826	-0.724516	-2.349315
H	4.263510	-0.743185	-1.739622
N	2.940256	0.701340	-2.477272
H	1.940119	0.804267	-2.737159
H	2.995350	1.173815	-1.563883
C	3.756028	-1.169815	-3.754758
O	3.849993	-0.397082	-4.670832
O	4.015807	-2.470540	-3.814156
H	4.302414	-2.691405	-4.712236
H	3.499814	1.161183	-3.196079

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	1.449169
N1	C7	1.339829
N1	H2	1.004461
C3	C5	1.520221
C3	H4	1.090789
C3	H18	1.087947
C5	O16	1.358545
C5	O6	1.194677
C7	C8	1.544474
C7	O9	1.229866
C8	C12	1.533362
C8	N10	1.448883
C8	H11	1.093336
N10	C21	1.342426
N10	H13	1.003772
C12	S19	1.806905
C12	H15	1.090112
C12	H14	1.089419
O16	H17	0.967718
S19	H20	1.338527
C21	C23	1.511770
C21	O22	1.232348
C23	C26	1.540240
C23	H25	1.091165
C23	H24	1.090653
C26	C29	1.530817
C26	H27	1.093856
C26	H28	1.089316
C29	C34	1.527653
C29	N31	1.490683
C29	H30	1.093602
N31	H32	1.038465
N31	H33	1.029829
N31	H38	1.020414
C34	O36	1.327742
C34	O35	1.202139
O36	H37	0.968232

Total SCF energy

	Value	Units
Total Energy	-1406.25105467	Eh
Nuclear Repulsion	1872.33482929	Eh
Electronic Energy	-3278.58588396	Eh
One Electron Energy	-5628.27187512	Eh
Two Electron Energy	2349.68599117	Eh
Potential Energy	-2806.92525186	Eh
Kinetic Energy	1400.67419719	Eh
Virial Ratio	2.00398155
Dispersion correction	-0.080634063	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43699	1.74579	0.30880
y	-5.54069	3.69959	-1.84111
z	1.66062	-2.00114	-0.34052
μ [Debye]			4.82338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25105467	Eh
Final Single Point Energy	-1406.33676939
Nuclear Repulsion	1872.33482929	Eh
Zero point vibrational energy	0.31099872	Eh
Dispersion correction	-0.080634063	Eh


Total enthalpy	-1406.00165764	Eh
Final Gibbs free energy	-1406.06727513	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License