Benzpyrimoxan_CONF45_octanol

Title:	Benzpyrimoxan_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352214
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_CONF45_octanol
F	-6.129040	0.961788	-0.019481
F	-5.189207	1.861827	-1.732056
F	-4.832342	2.654696	0.233940
O	2.967977	0.749333	1.395336
O	4.315648	0.896713	-0.479047
O	0.806121	-1.191794	0.127878
N	1.962991	-3.159489	0.021305
N	4.316159	-3.162802	-0.128639
C	3.121357	0.408155	0.045805
C	4.199787	2.788050	1.014848
C	2.940810	2.158109	1.583553
C	4.379375	2.314911	-0.416249
C	3.137322	-1.089810	-0.030588
C	1.956813	-1.842828	0.041024
C	4.297858	-1.827815	-0.109225
C	-0.401410	-1.949442	0.152613
C	-1.561540	-1.008844	0.022345
C	-2.726854	-1.267240	0.732984
C	-1.531904	0.076518	-0.849722
C	-3.811890	0.607360	-0.297671
C	-3.850283	-0.470118	0.575287
C	-2.646028	0.882199	-1.005874
C	3.143937	-3.756005	-0.063508
C	-4.991830	1.513069	-0.453509
H	2.277627	0.822833	-0.534091
H	4.121017	3.876604	1.041959
H	5.067290	2.503693	1.615621
H	2.050706	2.585009	1.101061
H	2.851112	2.330738	2.656144
H	5.348756	2.604427	-0.821593
H	3.603998	2.751251	-1.060607
H	-0.470927	-2.518518	1.082312
H	-0.411770	-2.666968	-0.672198
H	5.261065	-1.335553	-0.161534
H	-2.765096	-2.103312	1.420499
H	-0.641019	0.300900	-1.421548
H	-4.741055	-0.700750	1.143689
H	-2.595289	1.721139	-1.688119
H	3.135041	-4.839734	-0.075953

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	1.336240
F2	C24	1.339878
F3	C24	1.342138
O4	C9	1.400415
O4	C11	1.421553
O5	C12	1.421017
O5	C9	1.393015
O6	C16	1.425754
O6	C14	1.324946
N7	C23	1.325767
N7	C14	1.316823
N8	C15	1.335254
N8	C23	1.315384
C9	C13	1.499997
C9	H25	1.104589
C10	H26	1.091737
C10	C12	1.517943
C10	C11	1.518313
C10	H27	1.092863
C11	H28	1.098784
C11	H29	1.090091
C12	H30	1.089873
C12	H31	1.098544
C13	C15	1.377563
C13	C14	1.402058
C15	H34	1.082971
C16	H32	1.092255
C16	C17	1.499198
C16	H33	1.093281
C17	C18	1.389148
C17	C19	1.392620
C18	C21	1.386494
C18	H35	1.083123
C19	H36	1.082131
C19	C22	1.383755
C20	C21	1.387259
C20	C24	1.495611
C20	C22	1.391518
C21	H37	1.081548
C22	H38	1.082522
C23	H39	1.083837

Solvation input


CPCM Dielectric	-0.02689390Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60660594	Eh
Nuclear Repulsion	2037.16393200	Eh
Electronic Energy	-3290.77053794	Eh
One Electron Energy	-5765.34151432	Eh
Two Electron Energy	2474.57097638	Eh
Potential Energy	-2502.31577586	Eh
Kinetic Energy	1248.70916991	Eh
Virial Ratio	2.00392200
Dispersion correction	-0.016289286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.81903	-35.76026	0.05877
y	-0.05414	1.02877	0.97462
z	4.77772	-4.77024	0.00748
μ [Debye]			2.48187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60660594	Eh
Final Single Point Energy	-1253.62289523
CPCM Dielectric	-0.0268939	Eh
Nuclear Repulsion	2037.163932	Eh
Dispersion correction	-0.016289286	Eh

Report data

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