Benzpyrimoxan_CONF30_water

Title:	Benzpyrimoxan_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352187
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_CONF30_water
F	-5.725792	1.309142	0.391235
F	-4.806417	2.119614	-1.376048
F	-4.290563	2.902435	0.554605
O	2.628271	0.721047	-1.065921
O	2.881438	0.677025	1.242085
O	1.014320	-1.319954	0.274101
N	2.125678	-3.308974	0.086940
N	4.470707	-3.349912	-0.213952
C	3.382146	0.234834	0.010640
C	2.106612	2.710195	0.199865
C	2.624814	2.144796	-1.108509
C	2.894661	2.096687	1.341038
C	3.331724	-1.260079	-0.013007
C	2.140508	-1.991963	0.116541
C	4.468132	-2.014130	-0.177761
C	-0.226029	-2.018662	0.293657
C	-1.329169	-1.005854	0.210459
C	-1.189244	0.179429	-0.508180
C	-2.544666	-1.282601	0.823232
C	-3.461394	0.776424	0.004754
C	-2.246133	1.066452	-0.607093
C	-3.610469	-0.401848	0.721338
C	3.292213	-3.920130	-0.077710
C	-4.573586	1.767766	-0.103671
H	4.428431	0.570305	-0.099592
H	2.219864	3.795509	0.208670
H	1.042648	2.486575	0.312930
H	3.641257	2.511065	-1.303776
H	1.997813	2.432536	-1.951641
H	2.467306	2.348890	2.311053
H	3.930326	2.461092	1.325267
H	-0.317232	-2.610059	1.207033
H	-0.287222	-2.705566	-0.553939
H	5.428017	-1.522308	-0.289176
H	-0.255806	0.423373	-0.997253
H	-2.665958	-2.195616	1.392744
H	-2.112057	1.982596	-1.168335
H	-4.542458	-0.646504	1.211861
H	3.262512	-5.002592	-0.103796

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	1.335233
F2	C24	1.340504
F3	C24	1.341977
O4	C11	1.424390
O4	C9	1.401326
O5	C12	1.423168
O5	C9	1.400963
O6	C16	1.423742
O6	C14	1.320879
N7	C23	1.327187
N7	C14	1.317427
N8	C23	1.316267
N8	C15	1.336275
C9	H25	1.104266
C9	C13	1.495950
C10	H26	1.091242
C10	C11	1.516592
C10	C12	1.516473
C10	H27	1.093073
C11	H29	1.089402
C11	H28	1.097925
C12	H31	1.098017
C12	H30	1.089572
C13	C14	1.404077
C13	C15	1.373739
C15	H34	1.084288
C16	C17	1.499873
C16	H33	1.092703
C16	H32	1.091936
C17	C18	1.393168
C17	C19	1.389069
C18	H35	1.081669
C18	C21	1.383332
C19	C22	1.386378
C19	H36	1.082891
C20	C24	1.493816
C20	C21	1.391162
C20	C22	1.387098
C21	H37	1.082723
C22	H38	1.081237
C23	H39	1.083184

Solvation input


CPCM Dielectric	-0.03461320Eh
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	-1253.60043796	Eh
Nuclear Repulsion	2093.76957341	Eh
Electronic Energy	-3347.37001137	Eh
One Electron Energy	-5879.28322364	Eh
Two Electron Energy	2531.91321227	Eh
Potential Energy	-2502.32726312	Eh
Kinetic Energy	1248.72682516	Eh
Virial Ratio	2.00390287
Dispersion correction	-0.017817095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.16560	-30.36159	0.80401
y	-1.75877	2.64705	0.88827
z	1.40406	-1.30844	0.09562
μ [Debye]			3.05503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60043796	Eh
Final Single Point Energy	-1253.61825505
CPCM Dielectric	-0.0346132	Eh
Nuclear Repulsion	2093.76957341	Eh
Dispersion correction	-0.017817095	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License