pyrisoxazole_RS_CONF8_water

Title:	pyrisoxazole_RS_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212704
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_CONF8_water
Cl	-4.628131	-0.265711	-0.012867
O	1.872309	-1.345006	-1.140857
N	2.888637	-0.411287	-0.800018
N	0.268263	2.716922	-1.206439
C	2.454419	0.125150	0.496970
C	1.905098	-1.128216	1.187304
C	1.194334	-1.817357	0.027820
C	1.350529	1.149417	0.260670
C	3.586276	0.786256	1.271749
C	-0.278532	-1.476562	-0.046302
C	4.156797	-1.119878	-0.787377
C	0.426075	1.455355	1.253099
C	1.226073	1.832972	-0.942637
C	-1.101563	-1.805661	1.026953
C	-0.837771	-0.810427	-1.129653
C	-0.585864	2.360467	0.989316
C	-2.438696	-1.443162	1.046286
C	-2.173812	-0.437948	-1.126379
C	-0.630296	2.955501	-0.259838
C	-2.961777	-0.748392	-0.032282
H	2.728917	-1.738600	1.560629
H	1.252095	-0.929349	2.033430
H	1.309885	-2.904518	0.087334
H	4.363573	0.076751	1.554502
H	3.189926	1.217870	2.190586
H	4.041883	1.594974	0.699272
H	4.249894	-1.902788	-0.026971
H	4.962589	-0.402345	-0.645398
H	4.307951	-1.575956	-1.764409
H	0.473336	0.983377	2.226115
H	1.932393	1.651088	-1.741428
H	-0.697370	-2.338894	1.879426
H	-0.232188	-0.546674	-1.984472
H	-1.331143	2.597593	1.735607
H	-3.058801	-1.695119	1.895814
H	-2.587435	0.097124	-1.970235
H	-1.416105	3.661925	-0.501023

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	1.734962
O2	C7	1.431283
O2	N3	1.421592
N3	C5	1.469179
N3	C11	1.452753
N4	C13	1.329797
N4	C19	1.326794
C5	C6	1.532723
C5	C8	1.524314
C5	C9	1.522644
C6	C7	1.524632
C6	H21	1.091154
C6	H22	1.087148
C7	C10	1.513595
C7	H23	1.094903
C8	C12	1.390370
C8	C13	1.389491
C9	H26	1.090565
C9	H25	1.089791
C9	H24	1.089742
C10	C14	1.391964
C10	C15	1.389292
C11	H27	1.095369
C11	H29	1.088782
C11	H28	1.088261
C12	C16	1.383051
C12	H30	1.082477
C13	H31	1.081682
C14	C17	1.385534
C14	H32	1.083706
C15	C18	1.386996
C15	H33	1.080283
C16	C19	1.384350
C16	H34	1.081027
C17	C20	1.385506
C17	H35	1.081531
C18	C20	1.383587
C18	H36	1.081425
C19	H37	1.083836

Solvation input


CPCM Dielectric	-0.02752216Eh
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	-1264.88244747	Eh
Nuclear Repulsion	1735.68286633	Eh
Electronic Energy	-3000.56531380	Eh
One Electron Energy	-5177.13448682	Eh
Two Electron Energy	2176.56917302	Eh
Potential Energy	-2525.55694551	Eh
Kinetic Energy	1260.67449804	Eh
Virial Ratio	2.00333786
Dispersion correction	-0.022680367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.42980	-26.84937	1.58043
y	-1.55513	0.47878	-1.07635
z	6.80479	-4.21195	2.59284
μ [Debye]			8.18881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88244747	Eh
Final Single Point Energy	-1264.90512784
CPCM Dielectric	-0.02752216	Eh
Nuclear Repulsion	1735.68286633	Eh
Dispersion correction	-0.022680367	Eh

Report data

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