Benzpyrimoxan_CONF18_water

Title:	Benzpyrimoxan_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352196
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_CONF18_water
F	-5.839864	1.023576	-0.516150
F	-4.842301	1.492499	1.330435
F	-5.577191	-0.497022	0.977578
O	3.858767	1.408981	1.105280
O	4.460426	0.095991	-0.706707
O	1.198624	-0.439018	-1.387155
N	0.776671	-2.018914	0.216547
N	2.100429	-2.131014	2.170792
C	3.398088	0.667024	0.012559
C	5.858187	1.975785	-0.130946
C	4.689737	2.489020	0.690237
C	5.324619	1.093721	-1.244140
C	2.550070	-0.461178	0.521254
C	1.484467	-0.994706	-0.215379
C	2.808870	-1.093341	1.717806
C	0.046953	-0.884496	-2.102467
C	-1.241606	-0.507344	-1.426906
C	-2.326255	-1.376261	-1.476899
C	-1.387332	0.713176	-0.777332
C	-3.665013	0.175319	-0.225079
C	-3.533913	-1.039860	-0.888236
C	-2.589164	1.052892	-0.175762
C	1.120638	-2.534931	1.387567
C	-4.974748	0.547086	0.393876
H	2.822793	1.331930	-0.652316
H	6.413687	2.815849	-0.551921
H	6.545984	1.409862	0.502291
H	4.098499	3.203356	0.102274
H	5.022191	2.996981	1.594870
H	6.124917	0.570679	-1.767199
H	4.781444	1.699406	-1.981360
H	0.091863	-1.959872	-2.279728
H	0.124538	-0.386681	-3.069276
H	3.619045	-0.756873	2.352521
H	-2.226355	-2.333642	-1.973304
H	-0.563715	1.413979	-0.725610
H	-4.357864	-1.739695	-0.942195
H	-2.667985	2.006903	0.327565
H	0.532324	-3.377788	1.729785

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	1.342988
F2	C24	1.337345
F3	C24	1.339331
O4	C11	1.424520
O4	C9	1.398844
O5	C12	1.425177
O5	C9	1.404274
O6	C14	1.327989
O6	C16	1.427049
N7	C23	1.325094
N7	C14	1.317777
N8	C23	1.317794
N8	C15	1.335609
C9	C13	1.500248
C9	H25	1.102326
C10	C12	1.517212
C10	H26	1.091562
C10	H27	1.092851
C10	C11	1.517573
C11	H28	1.097970
C11	H29	1.089454
C12	H31	1.097901
C12	H30	1.089789
C13	C15	1.377804
C13	C14	1.400996
C15	H34	1.082801
C16	C17	1.503001
C16	H32	1.090813
C16	H33	1.090210
C17	C18	1.390676
C17	C19	1.390270
C18	H35	1.083040
C18	C21	1.384965
C19	H36	1.082656
C19	C22	1.386252
C20	C24	1.495567
C20	C22	1.389251
C20	C21	1.390548
C21	H37	1.082394
C22	H38	1.081521
C23	H39	1.083344

Solvation input


CPCM Dielectric	-0.03281399Eh
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	-1253.59987608	Eh
Nuclear Repulsion	2066.10001428	Eh
Electronic Energy	-3319.69989036	Eh
One Electron Energy	-5823.78491351	Eh
Two Electron Energy	2504.08502315	Eh
Potential Energy	-2502.28265877	Eh
Kinetic Energy	1248.68278269	Eh
Virial Ratio	2.00393782
Dispersion correction	-0.017224332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.53467	-42.01827	1.51640
y	4.52050	-3.22049	1.30000
z	-8.44024	6.38773	-2.05250
μ [Debye]			7.27961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.59987608	Eh
Final Single Point Energy	-1253.61710041
CPCM Dielectric	-0.03281399	Eh
Nuclear Repulsion	2066.10001428	Eh
Dispersion correction	-0.017224332	Eh

Report data

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