pyrisoxazole_RR_CONF11_water

Title:	pyrisoxazole_RR_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434270
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_RR_CONF11_water
Cl	-5.857751	-1.144476	-0.535862
O	0.064328	1.821172	0.283835
N	1.463629	1.656616	0.058469
N	5.108047	0.086724	1.161072
C	1.603450	0.220444	-0.243086
C	0.731752	-0.354673	0.882102
C	-0.359650	0.718306	1.061543
C	3.055736	-0.177201	-0.069620
C	1.053333	-0.183704	-1.611996
C	-1.735361	0.284107	0.626115
C	1.816358	2.561858	-1.009477
C	3.657256	-1.161868	-0.842961
C	3.842889	0.407080	0.922666
C	-2.367622	-0.730498	1.341216
C	-2.404724	0.854025	-0.449730
C	4.976884	-1.512307	-0.599566
C	-3.629469	-1.179266	0.990953
C	-3.673054	0.417997	-0.811849
C	5.660353	-0.860631	0.409295
C	-4.274678	-0.596480	-0.089614
H	0.333368	-1.336754	0.630944
H	1.307699	-0.457100	1.801434
H	-0.409248	1.006064	2.118859
H	0.050847	0.212649	-1.769081
H	0.976608	-1.267274	-1.692978
H	1.681919	0.166502	-2.431415
H	2.863278	2.399040	-1.262602
H	1.722568	3.591015	-0.664762
H	1.215863	2.444748	-1.916791
H	3.114970	-1.665239	-1.631103
H	3.424833	1.178294	1.556208
H	-1.871087	-1.184858	2.190196
H	-1.949433	1.647067	-1.025592
H	5.465780	-2.277456	-1.186162
H	-4.101624	-1.970440	1.556453
H	-4.180214	0.872894	-1.651476
H	6.693525	-1.108734	0.620704

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	1.733654
O2	C7	1.414532
O2	N3	1.426854
N3	C5	1.474135
N3	C11	1.443741
N4	C19	1.329546
N4	C13	1.326684
C5	C9	1.529666
C5	C8	1.515700
C5	C6	1.535143
C6	H21	1.089162
C6	C7	1.540987
C6	H22	1.089669
C7	H23	1.096896
C7	C10	1.506887
C8	C12	1.389047
C8	C13	1.394857
C9	H26	1.090510
C9	H24	1.089380
C9	H25	1.089297
C10	C15	1.389351
C10	C14	1.393035
C11	H27	1.089322
C11	H28	1.089399
C11	H29	1.094316
C12	C16	1.386891
C12	H30	1.081029
C13	H31	1.082089
C14	H32	1.083401
C14	C17	1.384317
C15	H33	1.080658
C15	C18	1.389213
C16	H34	1.081003
C16	C19	1.381887
C17	H35	1.081054
C17	C20	1.386924
C18	H36	1.081257
C18	C20	1.383018
C19	H37	1.083371

Solvation input


CPCM Dielectric	-0.02412585Eh
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	-1264.88311600	Eh
Nuclear Repulsion	1618.31205475	Eh
Electronic Energy	-2883.19517074	Eh
One Electron Energy	-4941.83999667	Eh
Two Electron Energy	2058.64482592	Eh
Potential Energy	-2525.54941046	Eh
Kinetic Energy	1260.66629446	Eh
Virial Ratio	2.00334491
Dispersion correction	-0.018860741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.36052	-22.93878	0.42174
y	3.69807	-4.81246	-1.11439
z	-3.93091	2.96856	-0.96235
μ [Debye]			3.89305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.883116	Eh
Final Single Point Energy	-1264.90197674
CPCM Dielectric	-0.02412585	Eh
Nuclear Repulsion	1618.31205475	Eh
Dispersion correction	-0.018860741	Eh

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