pyrisoxazole_RS_CONF11_water

Title:	pyrisoxazole_RS_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212722
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_CONF11_water
Cl	-4.672385	-0.349280	-0.036489
O	1.857128	-1.294377	-1.160287
N	2.896094	-0.396128	-0.797906
N	0.328302	2.785271	-1.177750
C	2.463636	0.134578	0.502048
C	1.876924	-1.112543	1.174074
C	1.177719	-1.788354	-0.001643
C	1.389983	1.190956	0.274592
C	3.605275	0.754664	1.296865
C	-0.296541	-1.461176	-0.079260
C	4.145042	-1.139013	-0.780337
C	0.502794	1.537494	1.287428
C	1.259335	1.868258	-0.931438
C	-1.132801	-1.896855	0.944833
C	-0.848052	-0.715285	-1.112932
C	-0.477628	2.481887	1.043982
C	-2.478162	-1.567130	0.965330
C	-2.191783	-0.370119	-1.105385
C	-0.532146	3.068761	-0.208783
C	-2.994897	-0.792241	-0.060963
H	2.682283	-1.738226	1.561903
H	1.209291	-0.904366	2.006433
H	1.299934	-2.875525	0.046560
H	4.363799	0.021335	1.568459
H	3.212885	1.174499	2.222626
H	4.082846	1.564566	0.744631
H	4.291307	-1.593245	-1.758562
H	4.210386	-1.928649	-0.023964
H	4.967990	-0.443930	-0.626267
H	0.558998	1.070246	2.262443
H	1.935009	1.652477	-1.748039
H	-0.732939	-2.496277	1.754356
H	-0.234619	-0.374769	-1.933911
H	-1.190101	2.757209	1.809004
H	-3.109611	-1.907669	1.774416
H	-2.599988	0.226146	-1.909849
H	-1.293363	3.806569	-0.433402

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	1.735160
O2	C7	1.431106
O2	N3	1.420430
N3	C5	1.469200
N3	C11	1.453292
N4	C13	1.329814
N4	C19	1.326512
C5	C6	1.533350
C5	C8	1.523286
C5	C9	1.523017
C6	C7	1.525752
C6	H21	1.091097
C6	H22	1.087149
C7	C10	1.512122
C7	H23	1.095080
C8	C12	1.390334
C8	C13	1.389358
C9	H26	1.090403
C9	H25	1.089617
C9	H24	1.089446
C10	C14	1.392090
C10	C15	1.388883
C11	H28	1.095397
C11	H27	1.088414
C11	H29	1.088173
C12	C16	1.382885
C12	H30	1.082651
C13	H31	1.081635
C14	C17	1.385328
C14	H32	1.083755
C15	C18	1.387375
C15	H33	1.079934
C16	C19	1.384490
C16	H34	1.081054
C17	C20	1.385910
C17	H35	1.081349
C18	C20	1.383473
C18	H36	1.081354
C19	H37	1.083635

Solvation input


CPCM Dielectric	-0.02755991Eh
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	-1264.88322180	Eh
Nuclear Repulsion	1727.63505165	Eh
Electronic Energy	-2992.51827345	Eh
One Electron Energy	-5161.04702932	Eh
Two Electron Energy	2168.52875587	Eh
Potential Energy	-2525.55990325	Eh
Kinetic Energy	1260.67668145	Eh
Virial Ratio	2.00333673
Dispersion correction	-0.022250543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.57139	-26.97711	1.59428
y	-1.43906	0.34983	-1.08923
z	6.96743	-4.36590	2.60153
μ [Debye]			8.23485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.8832218	Eh
Final Single Point Energy	-1264.90547235
CPCM Dielectric	-0.02755991	Eh
Nuclear Repulsion	1727.63505165	Eh
Dispersion correction	-0.022250543	Eh

Report data

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