Benzpyrimoxan_CONF55_gas

Title:	Benzpyrimoxan_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352241
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF55_gas
F	-4.845083	2.215022	-1.512069
F	-4.348073	2.765016	0.510471
F	-5.800006	1.226325	0.145894
O	4.128700	0.931835	0.985917
O	2.757419	0.811797	-0.869779
O	0.802194	-1.338113	0.130010
N	2.070700	-3.239719	0.143553
N	4.410469	-3.106514	0.435913
C	2.972954	0.381418	0.440417
C	3.791620	2.917780	-0.343789
C	4.062586	2.341123	1.037537
C	2.581088	2.210121	-0.933564
C	3.106512	-1.110393	0.409006
C	1.985419	-1.929829	0.220184
C	4.306532	-1.778249	0.511052
C	-0.354508	-2.146723	-0.067921
C	-1.507958	-1.193650	-0.138587
C	-1.951994	-0.710452	-1.360308
C	-2.106421	-0.725232	1.026459
C	-3.547728	0.701347	-0.258099
C	-2.968482	0.230184	-1.426061
C	-3.118521	0.214132	0.972023
C	3.286771	-3.762125	0.251867
C	-4.637464	1.728721	-0.285979
H	2.106611	0.674650	1.064713
H	3.612623	3.993300	-0.276188
H	4.660464	2.766004	-0.987898
H	3.270098	2.654974	1.733932
H	5.012355	2.689083	1.443415
H	2.433672	2.465518	-1.982991
H	1.670159	2.504998	-0.390564
H	-0.468295	-2.856627	0.755232
H	-0.258798	-2.728557	-0.987608
H	5.226912	-1.229513	0.666212
H	-1.494185	-1.062592	-2.276138
H	-1.772366	-1.094247	1.988203
H	-3.292440	0.593596	-2.390927
H	-3.565888	0.569088	1.891264
H	3.351384	-4.842414	0.183290

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.335249
F2	C24	1.338651
F3	C24	1.338066
O4	C11	1.411782
O4	C9	1.391502
O5	C12	1.410841
O5	C9	1.395813
O6	C14	1.326002
O6	C16	1.425127
N7	C14	1.314898
N7	C23	1.327957
N8	C15	1.334442
N8	C23	1.313924
C9	H25	1.107376
C9	C13	1.498107
C10	H26	1.092407
C10	H27	1.092155
C10	C12	1.521185
C10	C11	1.521189
C11	H28	1.100684
C11	H29	1.089896
C12	H30	1.090072
C12	H31	1.100724
C13	C14	1.401420
C13	C15	1.377132
C15	H34	1.082721
C16	H32	1.092928
C16	H33	1.092481
C16	C17	1.497928
C17	C18	1.386813
C17	C19	1.391009
C18	H35	1.082745
C18	C21	1.386495
C19	C22	1.381924
C19	H36	1.082920
C20	C22	1.390970
C20	C24	1.497932
C20	C21	1.386238
C21	H37	1.080733
C22	H38	1.082190
C23	H39	1.084390

Total SCF energy

	Value	Units
Total Energy	-1253.58330789	Eh
Nuclear Repulsion	2057.41818535	Eh
Electronic Energy	-3311.00149325	Eh
One Electron Energy	-5805.46223840	Eh
Two Electron Energy	2494.46074515	Eh
Potential Energy	-2502.35338249	Eh
Kinetic Energy	1248.77007459	Eh
Virial Ratio	2.00385438
Dispersion correction	-0.016337688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.58373	-32.60500	-0.02127
y	-1.29842	1.97067	0.67225
z	1.31061	-1.23271	0.07790
μ [Debye]			1.72100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58330789	Eh
Final Single Point Energy	-1253.59964558
Nuclear Repulsion	2057.41818535	Eh
Dispersion correction	-0.016337688	Eh

Report data

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