/GSH GSH-H_tc_087_OptFreq

Title:	/GSH GSH-H_tc_087_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302756
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_087_OptFreq
N	-0.213842	3.522905	0.336988
H	0.077719	4.216694	1.008334
C	-0.263311	3.905558	-1.064090
H	-0.322009	4.992906	-1.107391
C	0.968884	3.450877	-1.837396
O	0.935872	2.702815	-2.775087
C	-0.320020	2.284248	0.840564
C	-0.757849	1.166096	-0.116449
O	-0.175127	2.091154	2.048627
N	-0.044910	-0.069134	0.142513
H	-0.571855	1.463229	-1.149083
C	-2.258908	0.958064	0.104019
H	-0.589557	-0.916045	0.167740
H	-2.432108	0.682634	1.143844
H	-2.781865	1.891541	-0.102404
O	2.086997	3.993244	-1.338637
H	2.833854	3.636394	-1.837006
H	-1.145219	3.503676	-1.558302
S	-2.856349	-0.355002	-0.999092
H	-3.973449	-0.629732	-0.318238
C	1.298672	-0.116557	0.096052
O	1.975776	0.897178	-0.040381
C	1.958380	-1.484836	0.216648
H	1.227261	-2.288713	0.129503
H	2.622061	-1.552127	-0.647460
C	2.783765	-1.705373	1.506074
H	3.538332	-2.466374	1.287977
H	2.142437	-2.095102	2.297662
C	3.461663	-0.432809	1.995083
H	3.805408	0.174169	1.156440
N	4.674078	-0.679405	2.859965
H	4.504771	-1.411205	3.551142
H	5.501041	-0.927803	2.320065
C	2.588864	0.505452	2.843336
O	3.127603	1.382053	3.475950
O	1.323080	0.200795	2.779546
H	0.695990	0.988638	2.737923
H	4.829801	0.209120	3.362478

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	1.453234
N1	C7	1.341318
N1	H2	1.008492
C3	C5	1.524153
C3	H4	1.089792
C3	H18	1.087895
C5	O16	1.339067
C5	O6	1.199980
C7	C8	1.535523
C7	O9	1.231948
C8	C12	1.531359
C8	N10	1.449530
C8	H11	1.090511
N10	C21	1.345221
N10	H13	1.007241
C12	S19	1.816021
C12	H15	1.089713
C12	H14	1.089539
O16	H17	0.966183
S19	H20	1.336769
C21	C23	1.523793
C21	O22	1.226679
C23	C26	1.546776
C23	H25	1.091642
C23	H24	1.090114
C26	C29	1.522529
C26	H27	1.093645
C26	H28	1.090780
C29	C34	1.536764
C29	N31	1.509563
C29	H30	1.090828
N31	H38	1.032592
N31	H32	1.020746
N31	H33	1.018362
C34	O36	1.303493
C34	O35	1.207837
O36	H37	1.007805

Total SCF energy

	Value	Units
Total Energy	-1406.21933757	Eh
Nuclear Repulsion	1918.20947379	Eh
Electronic Energy	-3324.42881136	Eh
One Electron Energy	-5721.83416807	Eh
Two Electron Energy	2397.40535671	Eh
Potential Energy	-2806.84698943	Eh
Kinetic Energy	1400.62765186	Eh
Virial Ratio	2.00399227
Dispersion correction	-0.081353705	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.08637	-1.65437	3.43200
y	-8.51355	6.09015	-2.42340
z	3.59931	-1.54115	2.05816
μ [Debye]			11.89157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21933757	Eh
Final Single Point Energy	-1406.30738295
Nuclear Repulsion	1918.20947379	Eh
Zero point vibrational energy	0.31011975	Eh
Dispersion correction	-0.081353705	Eh


Total enthalpy	-1405.97310458	Eh
Final Gibbs free energy	-1406.03858559	Eh

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