pyrisoxazole_RS_CONF12_water

Title:	pyrisoxazole_RS_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434225
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_CONF12_water
Cl	-4.706000	-0.431167	-0.035348
O	1.838741	-1.253670	-1.168358
N	2.897421	-0.385901	-0.796878
N	0.375038	2.828865	-1.172805
C	2.470882	0.144575	0.504158
C	1.863452	-1.096291	1.170068
C	1.168330	-1.766877	-0.012532
C	1.413213	1.217597	0.278545
C	3.620997	0.743893	1.302373
C	-0.309104	-1.455890	-0.085487
C	4.129029	-1.157049	-0.781405
C	0.536447	1.581868	1.293946
C	1.289421	1.894897	-0.928611
C	-1.142607	-1.939994	0.919060
C	-0.867904	-0.682428	-1.094926
C	-0.425852	2.546014	1.053484
C	-2.494058	-1.636330	0.941949
C	-2.217882	-0.362673	-1.084287
C	-0.474376	3.132250	-0.199615
C	-3.019625	-0.837642	-0.061558
H	2.656611	-1.730406	1.568876
H	1.188246	-0.878959	1.994340
H	1.301509	-2.853163	0.025905
H	3.235030	1.169499	2.228313
H	4.113281	1.546407	0.752074
H	4.366922	-0.002390	1.574166
H	4.967784	-0.482563	-0.619662
H	4.268037	-1.605873	-1.763418
H	4.174328	-1.954511	-0.031562
H	0.587237	1.114775	2.269439
H	1.959058	1.666026	-1.746649
H	-0.736034	-2.559330	1.710066
H	-0.255587	-0.303920	-1.900011
H	-1.130002	2.835457	1.821049
H	-3.124216	-2.015821	1.734671
H	-2.632794	0.253871	-1.869850
H	-1.222850	3.883497	-0.423258

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	1.734869
O2	C7	1.431351
O2	N3	1.418388
N3	C5	1.468344
N3	C11	1.453192
N4	C19	1.326893
N4	C13	1.329670
C5	C8	1.523464
C5	C9	1.522857
C5	C6	1.533674
C6	C7	1.526900
C6	H21	1.090986
C6	H22	1.087456
C7	H23	1.095094
C7	C10	1.511571
C8	C13	1.389707
C8	C12	1.390126
C9	H25	1.090505
C9	H26	1.089593
C9	H24	1.089714
C10	C15	1.389053
C10	C14	1.392192
C11	H29	1.095565
C11	H28	1.088630
C11	H27	1.088394
C12	C16	1.383264
C12	H30	1.082747
C13	H31	1.081657
C14	H32	1.083775
C14	C17	1.385336
C15	H33	1.079983
C15	C18	1.387371
C16	H34	1.081092
C16	C19	1.384299
C17	H35	1.081444
C17	C20	1.386055
C18	C20	1.383605
C18	H36	1.081382
C19	H37	1.083790

Solvation input


CPCM Dielectric	-0.02750372Eh
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	-1264.88356706	Eh
Nuclear Repulsion	1722.60810521	Eh
Electronic Energy	-2987.49167227	Eh
One Electron Energy	-5150.98700150	Eh
Two Electron Energy	2163.49532923	Eh
Potential Energy	-2525.55717112	Eh
Kinetic Energy	1260.67360406	Eh
Virial Ratio	2.00333946
Dispersion correction	-0.022005929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.66946	-27.07911	1.59036
y	-1.26865	0.16749	-1.10117
z	6.96875	-4.37365	2.59510
μ [Debye]			8.22708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88356706	Eh
Final Single Point Energy	-1264.90557299
CPCM Dielectric	-0.02750372	Eh
Nuclear Repulsion	1722.60810521	Eh
Dispersion correction	-0.022005929	Eh

Report data

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