pyrisoxazole_RS_CONF10_water

Title:	pyrisoxazole_RS_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212723
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RS_CONF10_water
Cl	-4.624605	-0.250034	-0.031327
O	1.874126	-1.336477	-1.149084
N	2.892637	-0.407218	-0.799058
N	0.269937	2.726331	-1.184543
C	2.454558	0.122252	0.500307
C	1.902035	-1.134960	1.181826
C	1.193526	-1.815772	0.015000
C	1.352749	1.148809	0.269348
C	3.584989	0.781063	1.279680
C	-0.278348	-1.471752	-0.060998
C	4.157541	-1.122610	-0.782554
C	0.432531	1.452429	1.266790
C	1.226534	1.838476	-0.929787
C	-1.108585	-1.819856	1.000500
C	-0.828661	-0.784148	-1.135190
C	-0.576174	2.363121	1.012630
C	-2.445165	-1.455582	1.017271
C	-2.163872	-0.408686	-1.133683
C	-0.623166	2.964395	-0.233758
C	-2.959655	-0.738703	-0.051157
H	2.724050	-1.748180	1.554202
H	1.245559	-0.940316	2.025913
H	1.307358	-2.903622	0.067788
H	4.037994	1.593803	0.710693
H	4.363797	0.072165	1.558804
H	3.186775	1.207496	2.199974
H	4.965726	-0.410201	-0.630758
H	4.311677	-1.575488	-1.760342
H	4.240578	-1.909670	-0.025504
H	0.482841	0.974286	2.236579
H	1.927136	1.657588	-1.733671
H	-0.709940	-2.370225	1.844598
H	-0.215824	-0.507717	-1.980608
H	-1.316670	2.599062	1.763941
H	-3.071697	-1.721907	1.857483
H	-2.570622	0.142895	-1.970094
H	-1.406843	3.675259	-0.468089

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.735295
O2	C7	1.431095
O2	N3	1.422464
N3	C5	1.469898
N3	C11	1.453286
N4	C13	1.329761
N4	C19	1.326009
C5	C6	1.533079
C5	C8	1.523530
C5	C9	1.522934
C6	C7	1.525442
C6	H21	1.091060
C6	H22	1.086890
C7	C10	1.513453
C7	H23	1.095063
C8	C12	1.390639
C8	C13	1.389063
C9	H24	1.090645
C9	H26	1.089661
C9	H25	1.089490
C10	C14	1.391851
C10	C15	1.389076
C11	H29	1.095209
C11	H28	1.088543
C11	H27	1.087994
C12	C16	1.382549
C12	H30	1.082424
C13	H31	1.081570
C14	C17	1.385432
C14	H32	1.083663
C15	C18	1.386998
C15	H33	1.080146
C16	C19	1.384638
C16	H34	1.080958
C17	C20	1.385696
C17	H35	1.081401
C18	C20	1.383490
C18	H36	1.081328
C19	H37	1.083692

Solvation input


CPCM Dielectric	-0.02749404Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1264.88245107	Eh
Nuclear Repulsion	1735.92375831	Eh
Electronic Energy	-3000.80620939	Eh
One Electron Energy	-5177.61592770	Eh
Two Electron Energy	2176.80971832	Eh
Potential Energy	-2525.56056318	Eh
Kinetic Energy	1260.67811211	Eh
Virial Ratio	2.00333498
Dispersion correction	-0.022680583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.40639	-26.82474	1.58165
y	-1.65550	0.56100	-1.09450
z	6.88467	-4.29135	2.59332
μ [Debye]			8.20685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88245107	Eh
Final Single Point Energy	-1264.90513166
CPCM Dielectric	-0.02749404	Eh
Nuclear Repulsion	1735.92375831	Eh
Dispersion correction	-0.022680583	Eh

Report data

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