pyriftalid_CONF12_octanol

Title:	pyriftalid_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429487
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
pyriftalid_CONF12_octanol
S	-0.564924	0.311232	2.082253
O	-2.185512	-1.211941	-2.007127
O	-0.996630	-1.915940	-0.268384
O	2.564094	0.206579	-1.757211
O	3.755968	-1.904511	2.207267
N	1.149233	0.260094	0.035861
N	1.741221	-0.834457	2.042617
C	-2.913366	-0.050244	-2.436860
C	-2.715039	0.917731	-1.314058
C	-1.909489	0.332309	-0.358936
C	-1.527336	1.025344	0.787646
C	-1.610018	-1.036750	-0.808693
C	-2.391241	0.436845	-3.770460
C	-3.204836	2.203587	-1.156232
C	-2.011777	2.314932	0.950956
C	-2.848704	2.889527	-0.006515
C	0.936531	-0.130160	1.270891
C	2.299070	-0.125166	-0.503961
C	2.896274	-1.193835	1.497466
C	3.242903	-0.865833	0.192704
C	1.540181	0.838384	-2.520074
C	3.402290	-2.288850	3.531603
H	-3.964184	-0.339307	-2.527425
H	-1.350897	0.756957	-3.700032
H	-2.470587	-0.342587	-4.528265
H	-2.986802	1.286148	-4.105742
H	-3.844894	2.660765	-1.899563
H	-1.735191	2.887391	1.826726
H	-3.212455	3.896112	0.153147
H	4.176713	-1.178304	-0.252672
H	1.254363	1.804691	-2.103688
H	0.656121	0.204371	-2.597886
H	1.961015	0.985907	-3.511811
H	2.497398	-2.896887	3.548845
H	3.265231	-1.424207	4.181735
H	4.237254	-2.881394	3.897375

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.762811
S1	C11	1.764143
O2	C8	1.436656
O2	C12	1.340943
O3	C12	1.200481
O4	C18	1.323226
O4	C21	1.424618
O5	C22	1.423612
O5	C19	1.322101
N6	C18	1.327388
N6	C17	1.312570
N7	C17	1.318757
N7	C19	1.326834
C8	C9	1.495658
C8	C13	1.512732
C8	H23	1.093608
C9	C14	1.385004
C9	C10	1.379814
C10	C12	1.471831
C10	C11	1.393194
C11	C15	1.387224
C13	H24	1.090755
C13	H25	1.089990
C13	H26	1.090148
C14	H27	1.082232
C14	C16	1.385349
C15	H28	1.082212
C15	C16	1.395477
C16	H29	1.082137
C18	C20	1.387354
C19	C20	1.389295
C20	H30	1.080740
C21	H33	1.087385
C21	H31	1.090330
C21	H32	1.090683
C22	H35	1.090442
C22	H36	1.087227
C22	H34	1.090337

Solvation input


CPCM Dielectric	-0.03295729Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1388.75960349	Eh
Nuclear Repulsion	1995.06033373	Eh
Electronic Energy	-3383.81993722	Eh
One Electron Energy	-5867.05963379	Eh
Two Electron Energy	2483.23969657	Eh
Potential Energy	-2772.82712433	Eh
Kinetic Energy	1384.06752084	Eh
Virial Ratio	2.00339007
Dispersion correction	-0.018506366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89747	-0.46687	-1.36433
y	5.27174	-2.82760	2.44414
z	-10.94228	9.45730	-1.48497
μ [Debye]			8.05408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75960349	Eh
Final Single Point Energy	-1388.77810986
CPCM Dielectric	-0.03295729	Eh
Nuclear Repulsion	1995.06033373	Eh
Dispersion correction	-0.018506366	Eh

Report data

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