/GSH GSH-H_cc_284_OptFreq

Title:	/GSH GSH-H_cc_284_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303223
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_284_OptFreq
N	-2.057668	-1.247858	-1.716372
H	-2.954254	-1.279801	-2.174013
C	-0.882920	-1.396014	-2.532796
H	-1.181345	-1.352653	-3.580733
C	-0.111776	-2.691305	-2.334809
O	-0.333612	-3.537532	-1.512059
C	-2.152007	-1.068976	-0.367076
C	-0.851470	-1.089722	0.450818
O	-3.225550	-0.921467	0.176913
N	0.004361	0.029443	0.089426
H	-0.348240	-2.015522	0.191198
C	-1.177124	-1.107948	1.944386
H	-0.385671	0.953609	0.217050
H	-1.767159	-0.239308	2.228402
H	-1.778796	-1.985548	2.175768
O	0.921016	-2.746175	-3.194884
H	1.410094	-3.562101	-3.021233
H	-0.178445	-0.574124	-2.386658
S	0.303487	-1.210078	2.984840
H	0.616690	0.090351	2.976070
C	1.366694	0.031491	0.083962
O	2.009365	1.064066	0.134704
C	2.081665	-1.302554	-0.094430
H	1.546524	-2.124422	0.373011
H	2.129206	-1.503941	-1.166823
C	3.479538	-1.194266	0.498303
H	3.384329	-0.941999	1.559367
H	4.028206	-0.381871	0.015645
C	4.255529	-2.506327	0.387001
H	3.722014	-3.325171	0.870178
N	5.571035	-2.337288	1.118650
H	6.143029	-1.635178	0.643177
H	5.401196	-2.024164	2.075987
C	4.525946	-2.895241	-1.061624
O	3.715226	-3.425222	-1.757059
O	5.762936	-2.529784	-1.442503
H	5.887972	-2.743295	-2.379102
H	6.113140	-3.202027	1.149194

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	1.438239
N1	C7	1.364367
N1	H2	1.007136
C3	C5	1.520408
C3	H18	1.092312
C3	H4	1.090463
C5	O16	1.345139
C5	O6	1.200928
C7	C8	1.536482
C7	O9	1.212509
C8	C12	1.528767
C8	N10	1.454504
C8	H11	1.085241
N10	C21	1.362345
N10	H13	1.011185
C12	S19	1.812508
C12	H15	1.088912
C12	H14	1.087815
O16	H17	0.966999
S19	H20	1.337643
C21	C23	1.524035
C21	O22	1.217297
C23	C26	1.522205
C23	H25	1.092174
C23	H24	1.086436
C26	C29	1.528416
C26	H27	1.094788
C26	H28	1.092694
C29	C34	1.524104
C29	N31	1.514741
C29	H30	1.090231
N31	H32	1.022844
N31	H33	1.021463
N31	H38	1.021070
C34	O36	1.344906
C34	O35	1.192383
O36	H37	0.968730

Total SCF energy

	Value	Units
Total Energy	-1406.20363802	Eh
Nuclear Repulsion	1868.17194166	Eh
Electronic Energy	-3274.37557968	Eh
One Electron Energy	-5621.27905564	Eh
Two Electron Energy	2346.90347596	Eh
Potential Energy	-2806.82220136	Eh
Kinetic Energy	1400.61856335	Eh
Virial Ratio	2.00398758
Dispersion correction	-0.080896891	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.20507	-3.09346	7.11161
y	0.83535	-2.29018	-1.45483
z	3.40422	-2.94685	0.45736
μ [Debye]			18.48724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20363802	Eh
Final Single Point Energy	-1406.28940861
Nuclear Repulsion	1868.17194166	Eh
Zero point vibrational energy	0.31008818	Eh
Dispersion correction	-0.080896891	Eh


Total enthalpy	-1405.95409914	Eh
Final Gibbs free energy	-1406.02120136	Eh

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