pyrisoxazole_RS_CONF5_water

Title:	pyrisoxazole_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212707
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_CONF5_water
Cl	-4.732329	-0.491236	-0.034146
O	1.823626	-1.299541	-1.111111
N	2.905057	-0.443467	-0.784582
N	-0.368737	2.598947	0.990330
C	2.484908	0.170589	0.480074
C	1.853882	-1.017946	1.217127
C	1.157717	-1.752305	0.072459
C	1.447686	1.245119	0.178550
C	3.642461	0.800343	1.243622
C	-0.320745	-1.451185	-0.015370
C	4.114722	-1.246685	-0.715598
C	1.341337	1.856074	-1.063064
C	0.570791	1.679638	1.168079
C	-0.882192	-0.718558	-1.053748
C	-1.154243	-1.907085	1.002755
C	0.361270	2.814183	-1.267570
C	-2.236810	-0.418407	-1.064168
C	-2.509565	-1.620537	1.006207
C	-0.477521	3.141540	-0.217593
C	-3.039448	-0.868708	-0.031022
H	2.632908	-1.637081	1.664072
H	1.173196	-0.740559	2.018514
H	1.292998	-2.834656	0.169999
H	4.375464	0.061961	1.567609
H	3.261150	1.292771	2.138053
H	4.149288	1.557810	0.644629
H	4.248402	-1.753457	-1.669929
H	4.131586	-2.001011	0.078990
H	4.971817	-0.588147	-0.584817
H	2.002388	1.574691	-1.870457
H	0.625563	1.264601	2.168836
H	-0.268615	-0.359751	-1.866874
H	-0.744413	-2.491735	1.818087
H	0.245428	3.295358	-2.229130
H	-2.655039	0.163925	-1.873934
H	-3.140426	-1.977468	1.808968
H	-1.261397	3.877906	-0.350236

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	1.734457
O2	C7	1.431526
O2	N3	1.417384
N3	C5	1.467292
N3	C11	1.453688
N4	C19	1.328653
N4	C13	1.326438
C5	C6	1.534293
C5	C8	1.523601
C5	C9	1.522999
C6	C7	1.527807
C6	H21	1.090857
C6	H22	1.087427
C7	C10	1.511369
C7	H23	1.095125
C8	C13	1.391732
C8	C12	1.387869
C9	H26	1.090606
C9	H25	1.089904
C9	H24	1.089710
C10	C15	1.392531
C10	C14	1.389314
C11	H28	1.095747
C11	H27	1.088777
C11	H29	1.088755
C12	C16	1.385759
C12	H30	1.080763
C13	H31	1.084790
C14	C17	1.387512
C14	H32	1.079997
C15	C18	1.385287
C15	H33	1.083763
C16	C19	1.383179
C16	H34	1.081456
C17	C20	1.383615
C17	H35	1.081548
C18	C20	1.386314
C18	H36	1.081578
C19	H37	1.083647

Solvation input


CPCM Dielectric	-0.02602073Eh
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	-1264.88356800	Eh
Nuclear Repulsion	1719.09707147	Eh
Electronic Energy	-2983.98063948	Eh
One Electron Energy	-5144.12510209	Eh
Two Electron Energy	2160.14446262	Eh
Potential Energy	-2525.55278818	Eh
Kinetic Energy	1260.66922018	Eh
Virial Ratio	2.00334294
Dispersion correction	-0.021823706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.96150	-27.65553	2.30597
y	-0.52024	-0.27937	-0.79961
z	3.49634	-2.95940	0.53694
μ [Debye]			6.35203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.883568	Eh
Final Single Point Energy	-1264.90539171
CPCM Dielectric	-0.02602073	Eh
Nuclear Repulsion	1719.09707147	Eh
Dispersion correction	-0.021823706	Eh

Report data

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