pyrisoxazole_RS_CONF13_water

Title:	pyrisoxazole_RS_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434224
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RS_CONF13_water
Cl	-4.733260	-0.485334	-0.022458
O	1.823397	-1.286186	-1.109510
N	2.897377	-0.426401	-0.768758
N	0.437085	2.812740	-1.306645
C	2.471385	0.168278	0.503890
C	1.840834	-1.031748	1.222149
C	1.153981	-1.755931	0.065370
C	1.433226	1.247247	0.222593
C	3.625287	0.786629	1.282163
C	-0.324728	-1.459021	-0.024025
C	4.113877	-1.219487	-0.708812
C	0.557932	1.674532	1.214408
C	1.330432	1.872334	-1.014625
C	-0.882708	-0.700013	-1.044804
C	-1.161215	-1.941832	0.978826
C	-0.383542	2.645778	0.924049
C	-2.236453	-0.395884	-1.049009
C	-2.515899	-1.652557	0.987708
C	-0.412605	3.176039	-0.354277
C	-3.041690	-0.869819	-0.028437
H	2.619935	-1.652818	1.666058
H	1.155020	-0.765389	2.022827
H	1.293430	-2.838801	0.151406
H	4.358785	0.043359	1.593121
H	3.239820	1.259468	2.185180
H	4.132153	1.556318	0.699233
H	4.964463	-0.554325	-0.571919
H	4.250237	-1.716219	-1.667805
H	4.138344	-1.981135	0.078062
H	0.594124	1.253021	2.211170
H	1.998507	1.591729	-1.817600
H	-0.267944	-0.324423	-1.849336
H	-0.754238	-2.550515	1.777867
H	-1.084541	2.985301	1.673802
H	-2.651483	0.207860	-1.844434
H	-3.148835	-2.032161	1.778131
H	-1.142247	3.933542	-0.615721

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	1.734726
O2	C7	1.431475
O2	N3	1.417313
N3	C5	1.467905
N3	C11	1.453427
N4	C19	1.327013
N4	C13	1.329552
C5	C8	1.523508
C5	C9	1.523009
C5	C6	1.534129
C6	C7	1.527857
C6	H21	1.090771
C6	H22	1.087370
C7	H23	1.095197
C7	C10	1.510870
C8	C13	1.389967
C8	C12	1.390111
C9	H26	1.090478
C9	H24	1.089571
C9	H25	1.089771
C10	C14	1.389037
C10	C15	1.392310
C11	H29	1.095389
C11	H28	1.088579
C11	H27	1.088429
C12	C16	1.383474
C12	H30	1.082828
C13	H31	1.081588
C14	H32	1.079942
C14	C17	1.387493
C15	H33	1.083786
C15	C18	1.385254
C16	H34	1.081113
C16	C19	1.384247
C17	C20	1.383686
C17	H35	1.081415
C18	H36	1.081423
C18	C20	1.386249
C19	H37	1.083763

Solvation input


CPCM Dielectric	-0.02745691Eh
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	-1264.88372776	Eh
Nuclear Repulsion	1718.44414722	Eh
Electronic Energy	-2983.32787498	Eh
One Electron Energy	-5142.66216131	Eh
Two Electron Energy	2159.33428633	Eh
Potential Energy	-2525.55657489	Eh
Kinetic Energy	1260.67284712	Eh
Virial Ratio	2.00334019
Dispersion correction	-0.021818656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.68802	-27.11373	1.57429
y	-0.87123	-0.12742	-0.99865
z	7.10815	-4.46455	2.64360
μ [Debye]			8.22236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88372776	Eh
Final Single Point Energy	-1264.90554642
CPCM Dielectric	-0.02745691	Eh
Nuclear Repulsion	1718.44414722	Eh
Dispersion correction	-0.021818656	Eh

Report data

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