pyrisoxazole_RS_CONF9_water

Title:	pyrisoxazole_RS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434216
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_RS_CONF9_water
Cl	-4.663644	-0.356741	0.013589
O	1.857108	-1.335486	-1.126066
N	2.890320	-0.419091	-0.792493
N	0.323391	2.738496	-1.257933
C	2.458620	0.139395	0.495542
C	1.892158	-1.097452	1.201888
C	1.185283	-1.801805	0.048350
C	1.369209	1.174029	0.239103
C	3.595557	0.796156	1.266329
C	-0.290225	-1.475544	-0.025504
C	4.145974	-1.149171	-0.766871
C	0.438025	1.503121	1.217541
C	1.266819	1.845990	-0.973130
C	-0.856232	-0.792526	-1.094558
C	-1.110635	-1.842921	1.037514
C	-0.558205	2.419535	0.932488
C	-2.199502	-0.446362	-1.088920
C	-2.454746	-1.508411	1.058416
C	-0.581583	3.000626	-0.323612
C	-2.986761	-0.800510	-0.007563
H	2.707375	-1.707530	1.593748
H	1.232865	-0.878555	2.038104
H	1.307836	-2.887579	0.119715
H	4.363174	0.080364	1.559332
H	3.201078	1.242355	2.178999
H	4.062995	1.593044	0.686945
H	4.963434	-0.443128	-0.632108
H	4.291962	-1.620102	-1.737641
H	4.224016	-1.923313	0.004366
H	0.466097	1.039282	2.195230
H	1.978926	1.644979	-1.762152
H	-0.251528	-0.499128	-1.940383
H	-0.698883	-2.388299	1.878731
H	-1.306996	2.676287	1.668814
H	-2.620543	0.100078	-1.921798
H	-3.074383	-1.792646	1.898119
H	-1.353446	3.716607	-0.581136

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	1.734738
O2	C7	1.431103
O2	N3	1.420767
N3	C5	1.468777
N3	C11	1.452701
N4	C19	1.326893
N4	C13	1.329562
C5	C8	1.524154
C5	C9	1.522522
C5	C6	1.532839
C6	C7	1.525266
C6	H21	1.091022
C6	H22	1.087125
C7	H23	1.094997
C7	C10	1.512952
C8	C13	1.389793
C8	C12	1.390232
C9	H26	1.090511
C9	H24	1.089699
C9	H25	1.089804
C10	C14	1.389156
C10	C15	1.392137
C11	H29	1.095533
C11	H28	1.088799
C11	H27	1.088530
C12	C16	1.383309
C12	H30	1.082502
C13	H31	1.081692
C14	C17	1.387168
C14	H32	1.080356
C15	H33	1.083800
C15	C18	1.385268
C16	H34	1.081104
C16	C19	1.384197
C17	C20	1.383666
C17	H35	1.081461
C18	C20	1.385812
C18	H36	1.081592
C19	H37	1.083845

Solvation input


CPCM Dielectric	-0.02754700Eh
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	-1264.88281793	Eh
Nuclear Repulsion	1731.06654638	Eh
Electronic Energy	-2995.94936430	Eh
One Electron Energy	-5167.88767838	Eh
Two Electron Energy	2171.93831407	Eh
Potential Energy	-2525.55705865	Eh
Kinetic Energy	1260.67424072	Eh
Virial Ratio	2.00333835
Dispersion correction	-0.022466784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50374	-26.93477	1.56897
y	-1.24516	0.20040	-1.04476
z	6.76839	-4.16339	2.60500
μ [Debye]			8.17306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88281793	Eh
Final Single Point Energy	-1264.90528471
CPCM Dielectric	-0.027547	Eh
Nuclear Repulsion	1731.06654638	Eh
Dispersion correction	-0.022466784	Eh

Report data

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