Benzpyrimoxan_CONF24_water

Title:	Benzpyrimoxan_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352192
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_CONF24_water
F	-4.435183	2.862247	0.098918
F	-5.224044	1.214294	1.226430
F	-5.676568	1.395275	-0.868481
O	3.296539	0.662326	-1.048798
O	2.442311	0.897474	1.096919
O	1.113654	-1.181629	-0.501200
N	2.050854	-3.200804	0.035017
N	4.209891	-3.307609	0.994364
C	3.420346	0.291933	0.296783
C	2.433371	2.811540	-0.374934
C	3.445958	2.067122	-1.223056
C	2.536097	2.318321	1.055341
C	3.273621	-1.193050	0.391486
C	2.128277	-1.887442	-0.029971
C	4.280869	-1.976632	0.901037
C	-0.104920	-1.826035	-0.851053
C	-1.240651	-0.859417	-0.686487
C	-2.428399	-1.118616	-1.362133
C	-1.181050	0.230884	0.175863
C	-3.489297	0.738160	-0.275908
C	-3.550503	-0.333514	-1.156915
C	-2.298043	1.023836	0.380237
C	3.093792	-3.843106	0.545692
C	-4.703241	1.551342	0.034535
H	4.419322	0.585477	0.665076
H	2.629090	3.884538	-0.414492
H	1.423569	2.644573	-0.758563
H	4.465680	2.369054	-0.949154
H	3.313830	2.268981	-2.285669
H	1.729838	2.705986	1.677152
H	3.487678	2.638324	1.500251
H	-0.279276	-2.692461	-0.210313
H	-0.045463	-2.187816	-1.880611
H	5.194643	-1.512835	1.255470
H	-2.484817	-1.952886	-2.050603
H	-0.270096	0.471871	0.705406
H	-4.461518	-0.571458	-1.688728
H	-2.226247	1.859967	1.063923
H	3.007907	-4.921549	0.597871

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	1.339579
F2	C24	1.343671
F3	C24	1.336847
O4	C11	1.423427
O4	C9	1.401109
O5	C12	1.424546
O5	C9	1.401232
O6	C16	1.422174
O6	C14	1.322758
N7	C23	1.327050
N7	C14	1.317246
N8	C23	1.316716
N8	C15	1.336132
C9	H25	1.104428
C9	C13	1.495216
C10	H26	1.091419
C10	C12	1.516412
C10	C11	1.516180
C10	H27	1.093046
C11	H28	1.098189
C11	H29	1.089656
C12	H30	1.089489
C12	H31	1.098113
C13	C14	1.404144
C13	C15	1.374115
C15	H34	1.084303
C16	C17	1.500439
C16	H32	1.091623
C16	H33	1.092891
C17	C19	1.391386
C17	C18	1.390837
C18	C21	1.384780
C18	H35	1.083135
C19	H36	1.080892
C19	C22	1.384996
C20	C24	1.493754
C20	C22	1.389685
C20	C21	1.388670
C21	H37	1.081384
C22	H38	1.082449
C23	H39	1.083115

Solvation input


CPCM Dielectric	-0.03398904Eh
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	-1253.59923625	Eh
Nuclear Repulsion	2086.80936573	Eh
Electronic Energy	-3340.40860198	Eh
One Electron Energy	-5865.39390388	Eh
Two Electron Energy	2524.98530189	Eh
Potential Energy	-2502.31322161	Eh
Kinetic Energy	1248.71398536	Eh
Virial Ratio	2.00391223
Dispersion correction	-0.017583870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.23538	-32.16117	1.07421
y	0.13088	0.85141	0.98229
z	-2.58823	2.15267	-0.43556
μ [Debye]			3.86198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.59923625	Eh
Final Single Point Energy	-1253.61682012
CPCM Dielectric	-0.03398904	Eh
Nuclear Repulsion	2086.80936573	Eh
Dispersion correction	-0.017583870	Eh

Report data

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