pyrisoxazole_RS_CONF26_water

Title:	pyrisoxazole_RS_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212713
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_CONF26_water
Cl	-5.067692	-2.105573	-0.332846
O	1.656932	-1.571538	-0.515899
N	1.852551	-0.205484	-0.882315
N	0.440060	3.642545	-0.599800
C	2.193375	0.456597	0.392341
C	1.158348	-0.200636	1.327478
C	0.847232	-1.546822	0.641067
C	1.925635	1.939634	0.228978
C	3.609640	0.160122	0.884396
C	-0.622283	-1.711446	0.343853
C	2.875578	-0.188400	-1.900670
C	2.758833	2.924394	0.740989
C	0.774715	2.371314	-0.431523
C	-1.196827	-1.289090	-0.850585
C	-1.443825	-2.270047	1.317643
C	2.417089	4.259840	0.578360
C	-2.562272	-1.410801	-1.063580
C	-2.810743	-2.395366	1.122482
C	1.253038	4.568697	-0.098983
C	-3.359625	-1.959876	-0.072480
H	1.562709	-0.338330	2.329096
H	0.259387	0.407370	1.420016
H	1.174381	-2.383932	1.262321
H	3.790838	-0.914323	0.913586
H	3.750699	0.533349	1.897951
H	4.376189	0.613081	0.254894
H	3.803220	-0.697106	-1.619506
H	3.106950	0.850267	-2.133960
H	2.492574	-0.648911	-2.810979
H	3.669146	2.672214	1.267102
H	0.088839	1.642718	-0.846794
H	-0.590624	-0.846999	-1.628493
H	-1.015522	-2.617260	2.250310
H	3.046607	5.046111	0.971057
H	-2.995982	-1.076486	-1.996102
H	-3.432610	-2.832387	1.891470
H	0.960777	5.601521	-0.245357

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	1.733929
O2	N3	1.427806
O2	C7	1.412372
N3	C5	1.476232
N3	C11	1.443580
N4	C19	1.330229
N4	C13	1.325270
C5	C6	1.541985
C5	C9	1.528340
C5	C8	1.515840
C6	C7	1.542780
C6	H22	1.089204
C6	H21	1.088901
C7	C10	1.508281
C7	H23	1.092582
C8	C13	1.395430
C8	C12	1.387850
C9	H26	1.090432
C9	H24	1.090008
C9	H25	1.089261
C10	C15	1.391127
C10	C14	1.391103
C11	H27	1.094694
C11	H29	1.089690
C11	H28	1.089397
C12	C16	1.388039
C12	H30	1.081231
C13	H31	1.083387
C14	C17	1.387307
C14	H32	1.080772
C15	C18	1.386455
C15	H33	1.083452
C16	C19	1.381738
C16	H34	1.081076
C17	C20	1.385473
C17	H35	1.081420
C18	C20	1.385228
C18	H36	1.081225
C19	H37	1.083313

Solvation input


CPCM Dielectric	-0.02512487Eh
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	-1264.88261442	Eh
Nuclear Repulsion	1637.89050474	Eh
Electronic Energy	-2902.77311916	Eh
One Electron Energy	-4981.47118483	Eh
Two Electron Energy	2078.69806567	Eh
Potential Energy	-2525.54509220	Eh
Kinetic Energy	1260.66247778	Eh
Virial Ratio	2.00334755
Dispersion correction	-0.019123153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.54695	-27.09009	2.45686
y	7.62728	-7.40677	0.22051
z	3.39397	-1.86649	1.52748
μ [Debye]			7.37472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88261442	Eh
Final Single Point Energy	-1264.90173757
CPCM Dielectric	-0.02512487	Eh
Nuclear Repulsion	1637.89050474	Eh
Dispersion correction	-0.019123153	Eh

Report data

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