/GSH GSH-H_ct_294_OptFreq

Title:	/GSH GSH-H_ct_294_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302847
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_ct_294_OptFreq
N	-1.514275	-2.068341	-2.779252
H	-2.295486	-2.476179	-2.282059
C	-1.220450	-2.470359	-4.141181
H	-2.019026	-3.124838	-4.491804
C	0.102775	-3.214699	-4.233730
O	0.878441	-3.077564	-5.150130
C	-0.647830	-1.312852	-2.102768
C	-0.910380	-1.103982	-0.593549
O	0.360151	-0.850230	-2.645034
N	-0.016635	-0.092903	-0.069232
H	-0.696705	-2.060397	-0.109388
C	-2.349500	-0.696675	-0.237145
H	-0.358712	0.857961	-0.074529
H	-2.354460	-0.328836	0.787890
H	-2.685104	0.119365	-0.880644
O	0.307022	-4.021210	-3.197349
H	1.214011	-4.364893	-3.244946
H	-1.156267	-1.609784	-4.804599
S	-3.601266	-1.990816	-0.398960
H	-3.157601	-2.770851	0.594723
C	1.339973	-0.155171	-0.073657
O	2.005048	0.872837	-0.004786
C	2.009914	-1.519448	-0.118019
H	1.999113	-1.901228	0.907150
H	1.454979	-2.232349	-0.724080
C	3.461940	-1.429278	-0.586638
H	3.946932	-2.391930	-0.427030
H	3.991839	-0.688828	0.012876
C	3.658732	-1.095405	-2.062851
H	4.722102	-0.936417	-2.254777
N	2.952150	0.174893	-2.457852
H	1.942524	-0.026783	-2.593723
H	3.008690	0.855942	-1.690017
C	3.181883	-2.198086	-3.009475
O	2.977633	-3.327821	-2.652747
O	3.034160	-1.729704	-4.240823
H	2.526374	-2.369599	-4.785175
H	3.321855	0.548059	-3.328956

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	1.450104
N1	C7	1.333837
N1	H2	1.011842
C3	C5	1.521030
C3	H4	1.090414
C3	H18	1.088500
C5	O16	1.329008
C5	O6	1.208409
C7	C8	1.546060
C7	O9	1.234543
C8	C12	1.537527
C8	N10	1.447746
C8	H11	1.093068
N10	C21	1.358044
N10	H13	1.010538
C12	S19	1.807734
C12	H15	1.092082
C12	H14	1.089049
O16	H17	0.971088
S19	H20	1.338917
C21	C23	1.520540
C21	O22	1.226323
C23	C26	1.528435
C23	H24	1.094004
C23	H25	1.087884
C26	C29	1.526238
C26	H28	1.090173
C26	H27	1.089675
C29	C34	1.529506
C29	N31	1.506300
C29	H30	1.092185
N31	H32	1.038498
N31	H33	1.027908
N31	H38	1.017230
C34	O36	1.325678
C34	O35	1.202196
O36	H37	0.981647

Total SCF energy

	Value	Units
Total Energy	-1406.25419119	Eh
Nuclear Repulsion	1945.35551791	Eh
Electronic Energy	-3351.60970910	Eh
One Electron Energy	-5774.19094345	Eh
Two Electron Energy	2422.58123435	Eh
Potential Energy	-2806.92945452	Eh
Kinetic Energy	1400.67526333	Eh
Virial Ratio	2.00398303
Dispersion correction	-0.085631568	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.22529	-2.74401	0.48128
y	3.65050	-2.73807	0.91242
z	5.65528	-5.23446	0.42082
μ [Debye]			2.83183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25419119	Eh
Final Single Point Energy	-1406.34657721
Nuclear Repulsion	1945.35551791	Eh
Zero point vibrational energy	0.31227046	Eh
Dispersion correction	-0.085631568	Eh


Total enthalpy	-1406.00861546	Eh
Final Gibbs free energy	-1406.07282486	Eh

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