Benzpyrimoxan_CONF47_octanol

Title:	Benzpyrimoxan_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352213
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_CONF47_octanol
F	-5.767963	1.212177	0.358097
F	-5.424850	1.683696	-1.713006
F	-4.538568	2.892503	-0.170239
O	4.271253	0.835197	1.127898
O	3.010050	0.823415	-0.806936
O	0.887007	-1.208791	-0.079967
N	2.015402	-3.188937	0.084987
N	4.309677	-3.214151	0.630470
C	3.115459	0.364953	0.511362
C	4.120899	2.866778	-0.167921
C	4.272998	2.254622	1.212784
C	2.920425	2.241180	-0.856010
C	3.155457	-1.132837	0.466660
C	2.007723	-1.874546	0.150764
C	4.288362	-1.879780	0.697053
C	-0.312247	-1.949680	-0.301595
C	-1.447270	-0.975127	-0.385857
C	-2.401021	-1.111710	-1.385515
C	-1.597802	0.039621	0.556905
C	-3.636059	0.744979	-0.502047
C	-3.495811	-0.262689	-1.444881
C	-2.681997	0.896301	0.499842
C	3.169352	-3.795839	0.328297
C	-4.837496	1.633918	-0.513326
H	2.236614	0.707829	1.087239
H	3.985837	3.946989	-0.083971
H	5.024796	2.691922	-0.756747
H	3.457262	2.587788	1.868835
H	5.213609	2.541926	1.682404
H	2.868541	2.518737	-1.908942
H	1.989327	2.573740	-0.376844
H	-0.476758	-2.649116	0.522441
H	-0.235056	-2.533987	-1.220704
H	5.224279	-1.399007	0.953357
H	-2.294778	-1.890160	-2.130774
H	-0.871195	0.167210	1.349064
H	-4.223834	-0.399587	-2.233030
H	-2.775777	1.676216	1.244542
H	3.165601	-4.877814	0.263936

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	1.342763
F2	C24	1.336673
F3	C24	1.338321
O4	C11	1.421962
O4	C9	1.391799
O5	C12	1.421442
O5	C9	1.399717
O6	C14	1.323809
O6	C16	1.426971
N7	C14	1.316058
N7	C23	1.326322
N8	C15	1.336201
N8	C23	1.315299
C9	H25	1.105245
C9	C13	1.498991
C10	H26	1.091854
C10	H27	1.092850
C10	C12	1.518544
C10	C11	1.517964
C11	H29	1.089879
C11	H28	1.098557
C12	H30	1.090136
C12	H31	1.098699
C13	C14	1.402575
C13	C15	1.376401
C15	H34	1.082947
C16	H33	1.091849
C16	C17	1.498376
C16	H32	1.093302
C17	C19	1.393260
C17	C18	1.388385
C18	H35	1.082905
C18	C21	1.386696
C19	C22	1.382981
C19	H36	1.082475
C20	C24	1.494587
C20	C22	1.391731
C20	C21	1.387083
C21	H37	1.081636
C22	H38	1.082423
C23	H39	1.083894

Solvation input


CPCM Dielectric	-0.02739931Eh
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	-1253.60708943	Eh
Nuclear Repulsion	2045.40251366	Eh
Electronic Energy	-3299.00960308	Eh
One Electron Energy	-5781.85126595	Eh
Two Electron Energy	2482.84166286	Eh
Potential Energy	-2502.33149977	Eh
Kinetic Energy	1248.72441035	Eh
Virial Ratio	2.00391013
Dispersion correction	-0.016400970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.88657	-34.92831	-0.04174
y	-0.40877	1.40008	0.99131
z	2.61401	-2.38012	0.23389
μ [Debye]			2.59107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60708943	Eh
Final Single Point Energy	-1253.6234904
CPCM Dielectric	-0.02739931	Eh
Nuclear Repulsion	2045.40251366	Eh
Dispersion correction	-0.016400970	Eh

Report data

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