/GSH GSH-H_tc_351_OptFreq

Title:	/GSH GSH-H_tc_351_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302503
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_351_OptFreq
N	-0.968847	1.901534	2.234390
H	-1.605986	2.282912	2.919656
C	0.425652	2.269807	2.369707
H	0.878194	2.529994	1.413978
C	1.297365	1.175428	2.972246
O	2.496962	1.287598	3.061541
C	-1.629707	1.618969	1.050144
C	-0.790429	1.211337	-0.174659
O	-2.834332	1.676975	1.000532
N	0.046114	0.053491	0.112410
H	-0.122907	2.036534	-0.431137
C	-1.697747	0.917266	-1.372700
H	-0.453350	-0.826881	0.099917
H	-2.404823	1.730670	-1.514286
H	-1.079568	0.840934	-2.267645
O	0.678061	0.074471	3.379072
H	-0.270780	0.175127	3.198649
H	0.521774	3.146135	3.013015
S	-2.584749	-0.655342	-1.251995
H	-3.481183	-0.253351	-0.344578
C	1.382551	0.043364	0.005022
O	2.032381	1.085879	-0.145210
C	2.056835	-1.312980	0.085889
H	1.305369	-2.093240	0.209773
H	2.527244	-1.484182	-0.886781
C	3.085983	-1.464719	1.218853
H	3.305853	-2.527582	1.318745
H	2.659120	-1.145361	2.170213
C	4.440726	-0.775626	1.035049
H	5.092377	-1.082753	1.856511
N	4.342186	0.709889	1.067023
H	4.076736	1.041896	1.999652
H	5.211681	1.129768	0.740344
C	5.162349	-1.127994	-0.260771
O	5.676301	-0.300373	-0.963122
O	5.168562	-2.440189	-0.481772
H	5.682103	-2.618584	-1.283010
H	3.551168	1.001819	0.433135

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	1.448642
N1	C7	1.385286
N1	H2	1.010438
C3	C5	1.523352
C3	H18	1.091346
C3	H4	1.088995
C5	O16	1.327084
C5	O6	1.208134
C7	C8	1.539706
C7	O9	1.207041
C8	C12	1.531341
C8	N10	1.456990
C8	H11	1.091933
N10	C21	1.340783
N10	H13	1.012262
C12	S19	1.809541
C12	H15	1.090366
C12	H14	1.087028
O16	H17	0.971073
S19	H20	1.337384
C21	C23	1.516861
C21	O22	1.237613
C23	C26	1.538108
C23	H25	1.093929
C23	H24	1.090346
C26	C29	1.531000
C26	H28	1.090545
C26	H27	1.089954
C29	C34	1.524484
C29	N31	1.489123
C29	H30	1.092600
N31	H38	1.054868
N31	H32	1.024934
N31	H33	1.019333
C34	O36	1.330690
C34	O35	1.201000
O36	H37	0.968262

Total SCF energy

	Value	Units
Total Energy	-1406.25151308	Eh
Nuclear Repulsion	1889.71354374	Eh
Electronic Energy	-3295.96505682	Eh
One Electron Energy	-5662.29072151	Eh
Two Electron Energy	2366.32566469	Eh
Potential Energy	-2806.91743956	Eh
Kinetic Energy	1400.66592649	Eh
Virial Ratio	2.00398781
Dispersion correction	-0.083493661	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.91794	-1.71769	2.20025
y	-0.32209	0.05014	-0.27195
z	1.15325	-0.45085	0.70240
μ [Debye]			5.91120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25151308	Eh
Final Single Point Energy	-1406.34090483
Nuclear Repulsion	1889.71354374	Eh
Zero point vibrational energy	0.31190791	Eh
Dispersion correction	-0.083493661	Eh


Total enthalpy	-1406.00499526	Eh
Final Gibbs free energy	-1406.06962333	Eh

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