/GSH GSH-H_ct_068_OptFreq

Title:	/GSH GSH-H_ct_068_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303065
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_068_OptFreq
N	-0.974077	-2.921729	2.077421
H	-1.652408	-3.332892	1.451447
C	-0.342760	-3.742347	3.075421
H	-0.196523	-3.174360	3.996932
C	1.018144	-4.250965	2.589807
O	1.426502	-4.099792	1.472255
C	-0.358603	-1.778821	1.708118
C	-0.856621	-1.123055	0.398941
O	0.542626	-1.280043	2.357699
N	0.003684	0.003649	0.070454
H	-1.835803	-0.690664	0.615657
C	-1.025175	-2.080901	-0.798594
H	-0.391794	0.925805	0.175362
H	-1.048481	-1.486092	-1.710044
H	-0.187731	-2.774134	-0.874950
O	1.752451	-4.896197	3.506069
H	1.307794	-4.931468	4.359615
H	-0.983775	-4.597015	3.298793
S	-2.487582	-3.142609	-0.740033
H	-3.406345	-2.168570	-0.758352
C	1.344181	0.014947	0.033802
O	1.934430	1.109301	0.037319
C	2.129273	-1.271095	-0.098565
H	1.515806	-2.145615	0.080547
H	2.453956	-1.321854	-1.144080
C	3.325082	-1.347852	0.863831
H	3.554944	-2.399790	1.030013
H	3.040353	-0.935808	1.833000
C	4.615318	-0.679440	0.382789
H	5.409059	-0.877157	1.105816
N	4.468378	0.798983	0.226426
H	3.404032	1.028628	0.100967
H	4.821506	1.305842	1.032540
C	5.098637	-1.200276	-0.966690
O	5.354694	-0.472821	-1.891040
O	5.206837	-2.522374	-0.976231
H	5.544279	-2.804321	-1.838638
H	4.977590	1.087133	-0.614912

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	1.438047
N1	C7	1.349604
N1	H2	1.010461
C3	C5	1.531853
C3	H4	1.092326
C3	H18	1.091445
C5	O16	1.339801
C5	O6	1.199388
C7	C8	1.546608
C7	O9	1.217764
C8	C12	1.542715
C8	N10	1.455160
C8	H11	1.092120
N10	C21	1.341046
N10	H13	1.008851
C12	S19	1.808117
C12	H15	1.089823
C12	H14	1.088615
O16	H17	0.963070
S19	H20	1.339109
C21	C23	1.512546
C21	O22	1.243389
C23	C26	1.536898
C23	H25	1.095946
C23	H24	1.083147
C26	C29	1.530649
C26	H28	1.090935
C26	H27	1.089507
C29	C34	1.525110
C29	N31	1.493913
C29	H30	1.091735
N31	H32	1.096043
N31	H38	1.024781
N31	H33	1.015591
C34	O36	1.326552
C34	O35	1.203818
O36	H37	0.968043

Total SCF energy

	Value	Units
Total Energy	-1406.24580047	Eh
Nuclear Repulsion	1871.84202213	Eh
Electronic Energy	-3278.08782260	Eh
One Electron Energy	-5628.54836145	Eh
Two Electron Energy	2350.46053885	Eh
Potential Energy	-2806.90340981	Eh
Kinetic Energy	1400.65760934	Eh
Virial Ratio	2.00398969
Dispersion correction	-0.081983918	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10949	-0.16586	0.94363
y	3.46164	-2.34452	1.11712
z	1.57584	-0.93744	0.63840
μ [Debye]			4.05571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24580047	Eh
Final Single Point Energy	-1406.33253228
Nuclear Repulsion	1871.84202213	Eh
Zero point vibrational energy	0.31027053	Eh
Dispersion correction	-0.081983918	Eh


Total enthalpy	-1405.99912292	Eh
Final Gibbs free energy	-1406.06428035	Eh

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