pyrisoxazole_RR_CONF8_water

Title:	pyrisoxazole_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212785
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_RR_CONF8_water
Cl	-5.829065	-0.890009	-1.004853
O	0.043031	1.586736	0.963307
N	1.444502	1.531958	0.701145
N	4.938706	-1.158592	-1.147424
C	1.605793	0.310448	-0.107951
C	0.733483	-0.649483	0.713586
C	-0.373414	0.269219	1.266034
C	3.062981	-0.103991	-0.069912
C	1.069345	0.438246	-1.535371
C	-1.740325	0.020224	0.680808
C	1.789052	2.771879	0.045986
C	3.845489	0.102863	1.064484
C	3.674745	-0.744773	-1.141648
C	-2.428386	0.972368	-0.061680
C	-2.346368	-1.214403	0.904281
C	5.164946	-0.312822	1.067960
C	-3.687490	0.698568	-0.580475
C	-3.598372	-1.504919	0.389610
C	5.667309	-0.938162	-0.061528
C	-4.261335	-0.539447	-0.353372
H	0.349620	-1.470079	0.109308
H	1.304684	-1.080960	1.534789
H	-0.436755	0.140435	2.353472
H	0.998445	-0.538351	-2.012381
H	1.702227	1.067924	-2.161437
H	0.066308	0.863912	-1.540424
H	2.835481	2.720892	-0.252023
H	1.693085	3.598378	0.749315
H	1.185888	2.998657	-0.838466
H	3.429922	0.590303	1.934933
H	3.122630	-0.946114	-2.050793
H	-1.993301	1.943204	-0.252469
H	-1.835241	-1.971597	1.486869
H	5.796086	-0.156124	1.931662
H	-4.208130	1.450918	-1.157148
H	-4.048501	-2.471770	0.568081
H	6.696242	-1.276576	-0.088801

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	1.733522
O2	N3	1.426832
O2	C7	1.414539
N3	C5	1.474021
N3	C11	1.444075
N4	C13	1.329991
N4	C19	1.326130
C5	C6	1.535355
C5	C9	1.530241
C5	C8	1.515455
C6	C7	1.540920
C6	H22	1.089411
C6	H21	1.088981
C7	C10	1.507625
C7	H23	1.096868
C8	C12	1.393543
C8	C13	1.390494
C9	H25	1.090409
C9	H26	1.089633
C9	H24	1.089177
C10	C15	1.393389
C10	C14	1.389710
C11	H29	1.094299
C11	H28	1.089487
C11	H27	1.089230
C12	C16	1.383392
C12	H30	1.080729
C13	H31	1.082550
C14	C17	1.389049
C14	H32	1.080843
C15	C18	1.384485
C15	H33	1.083514
C16	C19	1.385338
C16	H34	1.081144
C17	C20	1.383313
C17	H35	1.081503
C18	C20	1.386967
C18	H36	1.081327
C19	H37	1.083499

Solvation input


CPCM Dielectric	-0.02287210Eh
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	-1264.88294054	Eh
Nuclear Repulsion	1618.12118345	Eh
Electronic Energy	-2883.00412399	Eh
One Electron Energy	-4941.41685724	Eh
Two Electron Energy	2058.41273325	Eh
Potential Energy	-2525.54114022	Eh
Kinetic Energy	1260.65819968	Eh
Virial Ratio	2.00335122
Dispersion correction	-0.018872027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.56685	-22.96098	0.60588
y	6.37204	-6.26465	0.10739
z	1.62885	-0.83892	0.78992
μ [Debye]			2.54510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88294054	Eh
Final Single Point Energy	-1264.90181257
CPCM Dielectric	-0.0228721	Eh
Nuclear Repulsion	1618.12118345	Eh
Dispersion correction	-0.018872027	Eh

Report data

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