Benzpyrimoxan_CONF36_water

Title:	Benzpyrimoxan_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352186
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_CONF36_water
F	-5.646680	1.592774	-0.558279
F	-5.931034	-0.534624	-0.602843
F	-4.913127	0.444957	-2.222443
O	3.862595	0.948991	0.978524
O	4.296032	0.518110	-1.251124
O	1.074418	-0.023105	1.286552
N	1.135994	-2.283965	0.892974
N	2.843236	-3.206564	-0.455771
C	3.324394	0.533539	-0.249231
C	5.390558	2.397913	-0.200952
C	4.349800	2.285236	0.897703
C	4.819084	1.822621	-1.483515
C	2.779492	-0.852123	-0.067760
C	1.640564	-1.081384	0.717827
C	3.337625	-1.976597	-0.630944
C	-0.111905	-0.162623	2.054502
C	-1.363608	-0.031887	1.231311
C	-2.576816	0.084049	1.909729
C	-1.368172	-0.007115	-0.155518
C	-3.758056	0.254433	-0.173156
C	-3.764114	0.227760	1.219881
C	-2.559901	0.131356	-0.856461
C	1.766777	-3.287912	0.297655
C	-5.053470	0.436990	-0.894250
H	2.515931	1.225508	-0.543927
H	5.662282	3.444001	-0.352222
H	6.297451	1.858753	0.082274
H	3.516248	2.972720	0.703778
H	4.764923	2.530848	1.874615
H	5.578651	1.724776	-2.258097
H	4.024997	2.473640	-1.871398
H	-0.073195	0.643609	2.787389
H	-0.115048	-1.103906	2.605928
H	4.214634	-1.902924	-1.260265
H	-2.590711	0.071867	2.992781
H	-0.451776	-0.084795	-0.724436
H	-4.688910	0.325490	1.774419
H	-2.526629	0.146417	-1.936890
H	1.350270	-4.274971	0.457431

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	1.341869
F2	C24	1.341294
F3	C24	1.335611
O4	C9	1.403440
O4	C11	1.424588
O5	C9	1.395746
O5	C12	1.424548
O6	C16	1.420062
O6	C14	1.328128
N7	C14	1.315853
N7	C23	1.326726
N8	C15	1.337133
N8	C23	1.316447
C9	H25	1.104210
C9	C13	1.499970
C10	H27	1.092413
C10	C11	1.517536
C10	C12	1.517403
C10	H26	1.091337
C11	H29	1.089500
C11	H28	1.097748
C12	H30	1.089263
C12	H31	1.097658
C13	C14	1.402449
C13	C15	1.375911
C15	H34	1.081951
C16	C17	1.503827
C16	H33	1.090914
C16	H32	1.090244
C17	C18	1.394835
C17	C19	1.387058
C18	C21	1.380659
C18	H35	1.083210
C19	H36	1.081427
C19	C22	1.389501
C20	C21	1.393306
C20	C22	1.384785
C20	C24	1.493787
C21	H37	1.082733
C22	H38	1.081046
C23	H39	1.083186

Solvation input


CPCM Dielectric	-0.03307961Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60017448	Eh
Nuclear Repulsion	2054.68981285	Eh
Electronic Energy	-3308.28998733	Eh
One Electron Energy	-5800.69313180	Eh
Two Electron Energy	2492.40314447	Eh
Potential Energy	-2502.29712297	Eh
Kinetic Energy	1248.69694849	Eh
Virial Ratio	2.00392667
Dispersion correction	-0.016941309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.21254	-40.23565	0.97690
y	8.22205	-6.14761	2.07443
z	7.02014	-6.24291	0.77723
μ [Debye]			6.15393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60017448	Eh
Final Single Point Energy	-1253.61711579
CPCM Dielectric	-0.03307961	Eh
Nuclear Repulsion	2054.68981285	Eh
Dispersion correction	-0.016941309	Eh

Report data

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