pyrisoxazole_RS_CONF1_water

Title:	pyrisoxazole_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212724
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_CONF1_water
Cl	-4.696305	-0.443562	-0.022775
O	1.843818	-1.349737	-1.110411
N	2.893091	-0.444585	-0.801867
N	-0.469413	2.471517	1.007166
C	2.471378	0.154604	0.469923
C	1.889735	-1.054708	1.212104
C	1.177780	-1.787070	0.079205
C	1.395624	1.194823	0.181896
C	3.617743	0.817796	1.221240
C	-0.299122	-1.469923	-0.000821
C	4.136882	-1.194492	-0.756534
C	1.263997	1.811008	-1.054598
C	0.504668	1.587647	1.176082
C	-0.873896	-0.836548	-1.095532
C	-1.116777	-1.810550	1.073551
C	0.246685	2.731437	-1.250377
C	-2.225196	-0.521824	-1.109860
C	-2.467073	-1.502241	1.077136
C	-0.602123	3.017604	-0.196481
C	-3.010025	-0.851178	-0.019298
H	2.697918	-1.660889	1.623882
H	1.231120	-0.803511	2.039714
H	1.302391	-2.870564	0.177858
H	3.229770	1.296629	2.120028
H	4.096919	1.590057	0.618758
H	4.374332	0.099635	1.536209
H	4.965319	-0.498765	-0.636650
H	4.276488	-1.691443	-1.715033
H	4.200413	-1.950594	0.033574
H	1.937489	1.565582	-1.863072
H	0.578429	1.168264	2.173313
H	-0.272619	-0.563235	-1.950098
H	-0.698581	-2.316391	1.935954
H	0.111068	3.216195	-2.207462
H	-2.653081	-0.016601	-1.965053
H	-3.083537	-1.765458	1.925762
H	-1.414444	3.723679	-0.322647

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	1.734850
O2	C7	1.431801
O2	N3	1.419674
N3	C5	1.467760
N3	C11	1.453077
N4	C19	1.328378
N4	C13	1.326119
C5	C6	1.533485
C5	C8	1.523897
C5	C9	1.522647
C6	C7	1.525351
C6	H21	1.090952
C6	H22	1.087112
C7	C10	1.512688
C7	H23	1.095089
C8	C13	1.391589
C8	C12	1.387778
C9	H25	1.090404
C9	H24	1.089782
C9	H26	1.089673
C10	C15	1.392430
C10	C14	1.389216
C11	H29	1.095444
C11	H28	1.088655
C11	H27	1.088447
C12	C16	1.385800
C12	H30	1.080489
C13	H31	1.084340
C14	C17	1.387540
C14	H32	1.080054
C15	C18	1.385051
C15	H33	1.083744
C16	C19	1.383135
C16	H34	1.081385
C17	C20	1.383386
C17	H35	1.081523
C18	C20	1.385946
C18	H36	1.081424
C19	H37	1.083663

Solvation input


CPCM Dielectric	-0.02603148Eh
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	-1264.88311771	Eh
Nuclear Repulsion	1726.03933997	Eh
Electronic Energy	-2990.92245768	Eh
One Electron Energy	-5158.04603726	Eh
Two Electron Energy	2167.12357958	Eh
Potential Energy	-2525.55754794	Eh
Kinetic Energy	1260.67443023	Eh
Virial Ratio	2.00333844
Dispersion correction	-0.022128459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.91743	-27.58753	2.32991
y	-0.44592	-0.28796	-0.73388
z	3.32448	-2.79275	0.53173
μ [Debye]			6.35438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88311771	Eh
Final Single Point Energy	-1264.90524617
CPCM Dielectric	-0.02603148	Eh
Nuclear Repulsion	1726.03933997	Eh
Dispersion correction	-0.022128459	Eh

Report data

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