/GSH GSH-H_tt_132_OptFreq

Title:	/GSH GSH-H_tt_132_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302348
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_132_OptFreq
N	0.454047	2.558640	-2.173899
H	0.689499	3.101775	-1.349157
C	1.293177	2.736966	-3.353327
H	0.706208	2.561363	-4.255771
C	2.482106	1.772168	-3.308052
O	3.608848	2.098227	-3.010748
C	-0.156372	1.388456	-1.952104
C	-0.733744	1.085301	-0.559595
O	-0.241197	0.500619	-2.803793
N	0.089215	0.016659	0.030859
H	-1.693850	0.614310	-0.782339
C	-1.045875	2.239295	0.394828
H	-0.388568	-0.837483	0.263752
H	-1.772500	2.897039	-0.086527
H	-1.531737	1.822138	1.276787
O	2.202504	0.496065	-3.584856
H	1.217063	0.372853	-3.573400
H	1.674486	3.754174	-3.360784
S	0.292696	3.337471	0.921452
H	1.101883	2.397237	1.418497
C	1.430038	-0.044518	-0.147685
O	2.075552	0.921504	-0.531793
C	2.096779	-1.395089	0.034029
H	1.574724	-1.995519	0.781325
H	1.941397	-1.921340	-0.916266
C	3.589783	-1.359594	0.399174
H	3.992852	-2.363899	0.243183
H	3.708571	-1.147547	1.462069
C	4.488035	-0.332555	-0.315227
H	4.246730	0.666604	0.030940
N	4.314364	-0.315956	-1.805077
H	5.005640	-0.907335	-2.265682
H	3.377400	-0.603745	-2.087743
C	5.937129	-0.609546	0.064677
O	6.328155	-0.534546	1.189278
O	6.692874	-0.965761	-0.992269
H	7.595351	-1.134055	-0.685715
H	4.376707	0.645525	-2.202478

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	1.458420
N1	C7	1.338333
N1	H2	1.015201
C3	C5	1.531808
C3	H4	1.090768
C3	H18	1.086354
C5	O16	1.335379
C5	O6	1.210063
C7	C8	1.537642
C7	O9	1.233217
C8	C12	1.529723
C8	N10	1.472377
C8	H11	1.092360
N10	C21	1.354041
N10	H13	1.006019
C12	S19	1.809723
C12	H14	1.091931
C12	H15	1.089924
O16	H17	0.993180
S19	H20	1.336367
C21	C23	1.517104
C21	O22	1.223694
C23	C26	1.537417
C23	H25	1.097335
C23	H24	1.091563
C26	C29	1.540141
C26	H27	1.093356
C26	H28	1.090330
C29	C34	1.523458
C29	N31	1.500030
C29	H30	1.084610
N31	H38	1.042238
N31	H33	1.020110
N31	H32	1.019681
C34	O36	1.347284
C34	O35	1.193002
O36	H37	0.967865

Total SCF energy

	Value	Units
Total Energy	-1406.23631478	Eh
Nuclear Repulsion	1931.47618323	Eh
Electronic Energy	-3337.71249800	Eh
One Electron Energy	-5746.25518873	Eh
Two Electron Energy	2408.54269073	Eh
Potential Energy	-2806.88508825	Eh
Kinetic Energy	1400.64877348	Eh
Virial Ratio	2.00398925
Dispersion correction	-0.084670469	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.31381	3.41379	0.09998
y	-6.51852	4.56679	-1.95173
z	1.36846	-1.50815	-0.13969
μ [Debye]			4.98007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23631478	Eh
Final Single Point Energy	-1406.32732742
Nuclear Repulsion	1931.47618323	Eh
Zero point vibrational energy	0.31162891	Eh
Dispersion correction	-0.084670469	Eh


Total enthalpy	-1405.99200336	Eh
Final Gibbs free energy	-1406.05620642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License