pyrisoxazole_RR_CONF2_water

Title:	pyrisoxazole_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212789
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_CONF2_water
Cl	-5.826555	-1.297257	-0.681619
O	0.014371	1.872029	0.020092
N	1.405640	1.756114	-0.169318
N	4.746302	-1.486409	0.911644
C	1.602625	0.292029	-0.205717
C	0.682148	-0.203185	0.920728
C	-0.434945	0.851929	0.916989
C	3.059547	-0.073953	-0.055949
C	1.122618	-0.247801	-1.556450
C	-1.782558	0.342634	0.475981
C	2.071641	2.427771	0.939920
C	4.032246	0.532603	-0.848556
C	3.483634	-1.083456	0.797791
C	-2.419392	-0.612368	1.266095
C	-2.424563	0.789418	-0.672723
C	5.350273	0.131845	-0.732079
C	-3.657502	-1.124711	0.918417
C	-3.668755	0.287517	-1.033723
C	5.658021	-0.880994	0.163227
C	-4.274287	-0.667145	-0.236461
H	0.312469	-1.211517	0.738277
H	1.184089	-0.209799	1.887849
H	-0.544313	1.273058	1.923085
H	1.247310	-1.330324	-1.586967
H	1.699285	0.179129	-2.377337
H	0.070016	-0.034598	-1.739635
H	1.706665	3.451855	0.991658
H	3.140065	2.480666	0.744274
H	1.930570	1.961428	1.921245
H	3.767238	1.315338	-1.548139
H	2.772019	-1.611330	1.421160
H	-1.944901	-0.968750	2.172607
H	-1.966569	1.534149	-1.308157
H	6.128017	0.591138	-1.325984
H	-4.133595	-1.867873	1.543182
H	-4.154497	0.645009	-1.931343
H	6.681254	-1.219314	0.274507

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	1.733419
O2	C7	1.430704
O2	N3	1.408880
N3	C5	1.477726
N3	C11	1.457769
N4	C13	1.330287
N4	C19	1.325853
C5	C6	1.536683
C5	C9	1.531765
C5	C8	1.509634
C6	C7	1.536612
C6	H22	1.089638
C6	H21	1.089350
C7	C10	1.506629
C7	H23	1.096148
C8	C12	1.393657
C8	C13	1.388459
C9	H25	1.090261
C9	H24	1.090108
C9	H26	1.089488
C10	C14	1.393509
C10	C15	1.389715
C11	H29	1.095617
C11	H27	1.088408
C11	H28	1.087476
C12	C16	1.382523
C12	H30	1.082737
C13	H31	1.083345
C14	C17	1.384302
C14	H32	1.083473
C15	C18	1.389331
C15	H33	1.080814
C16	C19	1.386407
C16	H34	1.080999
C17	C20	1.386915
C17	H35	1.081335
C18	C20	1.383357
C18	H36	1.081419
C19	H37	1.083443

Solvation input


CPCM Dielectric	-0.02534760Eh
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	-1264.88423215	Eh
Nuclear Repulsion	1620.72348020	Eh
Electronic Energy	-2885.60771235	Eh
One Electron Energy	-4946.57833638	Eh
Two Electron Energy	2060.97062402	Eh
Potential Energy	-2525.53743904	Eh
Kinetic Energy	1260.65320689	Eh
Virial Ratio	2.00335622
Dispersion correction	-0.018985239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.70559	-23.67769	1.02791
y	6.34413	-6.02073	0.32341
z	2.55403	-2.15672	0.39731
μ [Debye]			2.91924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88423215	Eh
Final Single Point Energy	-1264.90321739
CPCM Dielectric	-0.0253476	Eh
Nuclear Repulsion	1620.7234802	Eh
Dispersion correction	-0.018985239	Eh

Report data

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