Benzpyrimoxan_CONF16_octanol

Title:	Benzpyrimoxan_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352231
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_CONF16_octanol
F	-5.873400	-0.517029	-0.513163
F	-4.808659	0.666151	-1.960443
F	-5.605656	1.593012	-0.197253
O	4.183257	0.380998	1.032666
O	4.180854	0.967350	-1.204476
O	1.141437	-0.111554	1.369704
N	0.791544	-2.021780	0.158325
N	2.233922	-2.589241	-1.618855
C	3.399206	0.656993	-0.094330
C	5.846638	1.939734	0.245012
C	4.974837	1.500796	1.407908
C	4.971937	2.126860	-0.980709
C	2.600416	-0.576306	-0.392664
C	1.486765	-0.927450	0.381698
C	2.924976	-1.470444	-1.388611
C	-0.014378	-0.422293	2.142255
C	-1.295011	-0.201183	1.389232
C	-2.376697	-1.043725	1.605529
C	-1.436707	0.865715	0.506075
C	-3.712038	0.224568	0.068737
C	-3.583632	-0.833351	0.956631
C	-2.633538	1.074936	-0.155168
C	1.201230	-2.803013	-0.831581
C	-4.998782	0.484031	-0.646599
H	2.731290	1.509328	0.125588
H	6.354537	2.875185	0.488288
H	6.615376	1.188574	0.046449
H	4.327574	2.327309	1.732331
H	5.571544	1.191476	2.266297
H	5.563744	2.284002	-1.882520
H	4.319987	3.001791	-0.852500
H	0.041162	0.256432	2.994685
H	0.038542	-1.442346	2.527187
H	3.774108	-1.290569	-2.036256
H	-2.279318	-1.883368	2.282746
H	-0.610994	1.541209	0.321094
H	-4.405253	-1.510336	1.146477
H	-2.715940	1.908405	-0.841646
H	0.625634	-3.705613	-1.001882

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	1.335995
F2	C24	1.339963
F3	C24	1.341658
O4	C9	1.400368
O4	C11	1.421743
O5	C9	1.392738
O5	C12	1.421389
O6	C14	1.327062
O6	C16	1.424536
N7	C23	1.325927
N7	C14	1.315593
N8	C23	1.316036
N8	C15	1.335019
C9	C13	1.499365
C9	H25	1.104966
C10	H27	1.092990
C10	H26	1.091885
C10	C11	1.518233
C10	C12	1.517402
C11	H29	1.090215
C11	H28	1.098783
C12	H30	1.090042
C12	H31	1.098627
C13	C14	1.401127
C13	C15	1.377219
C15	H34	1.082970
C16	C17	1.501983
C16	H33	1.091550
C16	H32	1.091050
C17	C19	1.392234
C17	C18	1.388058
C18	H35	1.083100
C18	C21	1.386369
C19	C22	1.383264
C19	H36	1.082734
C20	C22	1.391554
C20	C24	1.494904
C20	C21	1.387096
C21	H37	1.081393
C22	H38	1.082919
C23	H39	1.083974

Solvation input


CPCM Dielectric	-0.02771164Eh
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	-1253.60644120	Eh
Nuclear Repulsion	2066.32988514	Eh
Electronic Energy	-3319.93632634	Eh
One Electron Energy	-5824.14562903	Eh
Two Electron Energy	2504.20930269	Eh
Potential Energy	-2502.33164213	Eh
Kinetic Energy	1248.72520093	Eh
Virial Ratio	2.00390898
Dispersion correction	-0.017172104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.22996	-41.83237	1.39758
y	5.99429	-4.37182	1.62247
z	9.14995	-7.54911	1.60084
μ [Debye]			6.79585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.6064412	Eh
Final Single Point Energy	-1253.6236133
CPCM Dielectric	-0.02771164	Eh
Nuclear Repulsion	2066.32988514	Eh
Dispersion correction	-0.017172104	Eh

Report data

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