/GSH GSH-H_tt_257_OptFreq

Title:	/GSH GSH-H_tt_257_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302229
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_257_OptFreq
N	-0.142632	1.603070	-2.285107
H	-0.271482	0.609320	-2.362146
C	0.561006	2.285044	-3.360399
H	0.415908	1.741427	-4.289947
C	2.044657	2.278547	-3.008593
O	2.807185	1.423302	-3.410903
C	-0.246045	2.182197	-1.062583
C	-0.725992	1.248746	0.060481
O	0.025507	3.355073	-0.873921
N	0.040750	-0.001048	-0.000603
H	-1.764653	0.977605	-0.142427
C	-0.647177	1.938627	1.417157
H	-0.445345	-0.871946	0.131257
H	0.350494	2.337656	1.578697
H	-1.357817	2.761918	1.428214
O	2.458354	3.199259	-2.150104
H	1.691463	3.648681	-1.741218
H	0.179366	3.300407	-3.463719
S	-1.078831	0.718823	2.690494
H	-1.472025	1.589574	3.624176
C	1.387939	0.012643	0.007259
O	1.998982	1.081951	0.012755
C	2.113229	-1.313396	-0.051374
H	2.597647	-1.462794	0.917754
H	1.401743	-2.130491	-0.178235
C	3.153594	-1.389005	-1.185019
H	2.720063	-1.057199	-2.132855
H	3.416849	-2.438270	-1.312074
C	4.472616	-0.642212	-0.947366
H	4.791102	-0.781592	0.089422
N	4.349945	0.820854	-1.184449
H	4.025551	1.026683	-2.151643
H	3.602031	1.186545	-0.560321
C	5.616896	-1.128637	-1.834545
O	6.301247	-0.379570	-2.474576
O	5.769526	-2.449679	-1.767648
H	6.527205	-2.701799	-2.314875
H	5.241846	1.292772	-1.051411

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	1.454802
N1	C7	1.356705
N1	H2	1.005026
C3	C5	1.524805
C3	H18	1.089627
C3	H4	1.086569
C5	O16	1.325088
C5	O6	1.214391
C7	C8	1.537190
C7	O9	1.218594
C8	C12	1.524046
C8	N10	1.467518
C8	H11	1.092477
N10	C21	1.347282
N10	H13	1.006051
C12	S19	1.815388
C12	H15	1.087630
C12	H14	1.086585
O16	H17	0.978412
S19	H20	1.335878
C21	C23	1.512568
C21	O22	1.231594
C23	C26	1.540528
C23	H24	1.093705
C23	H25	1.090848
C26	C29	1.534274
C26	H27	1.093818
C26	H28	1.089221
C29	C34	1.527440
C29	N31	1.487218
C29	H30	1.093522
N31	H32	1.040702
N31	H33	1.040500
N31	H38	1.017788
C34	O36	1.331512
C34	O35	1.199615
O36	H37	0.968039

Total SCF energy

	Value	Units
Total Energy	-1406.25416109	Eh
Nuclear Repulsion	1907.02120904	Eh
Electronic Energy	-3313.27537013	Eh
One Electron Energy	-5697.43321391	Eh
Two Electron Energy	2384.15784378	Eh
Potential Energy	-2806.92727502	Eh
Kinetic Energy	1400.67311393	Eh
Virial Ratio	2.00398455
Dispersion correction	-0.082840205	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85039	2.17623	0.32584
y	-4.18119	2.36276	-1.81843
z	1.34844	-1.51908	-0.17064
μ [Debye]			4.71568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25416109	Eh
Final Single Point Energy	-1406.34265937
Nuclear Repulsion	1907.02120904	Eh
Zero point vibrational energy	0.31133842	Eh
Dispersion correction	-0.082840205	Eh


Total enthalpy	-1406.0076757	Eh
Final Gibbs free energy	-1406.07233843	Eh

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