Benzpyrimoxan_CONF41_octanol

Title:	Benzpyrimoxan_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352217
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_CONF41_octanol
F	-5.069257	2.520434	0.379440
F	-6.210441	0.716400	0.114028
F	-5.415616	1.741907	-1.594840
O	3.808083	1.013043	1.270381
O	3.812173	0.754068	-1.028377
O	0.776057	-1.158175	0.010165
N	1.946454	-3.089188	0.357074
N	4.282063	-3.047963	0.682815
C	3.133938	0.483423	0.165619
C	4.631139	2.822251	-0.099629
C	3.929885	2.426992	1.186776
C	3.928514	2.151190	-1.264388
C	3.092277	-1.006805	0.327285
C	1.926680	-1.776439	0.233102
C	4.249995	-1.721743	0.553996
C	-0.415303	-1.936897	-0.044457
C	-1.594223	-1.014762	-0.138425
C	-2.716870	-1.437057	-0.845652
C	-1.636287	0.212916	0.511662
C	-3.892113	0.568627	-0.245164
C	-3.858935	-0.659347	-0.898263
C	-2.776480	1.002883	0.456240
C	3.120624	-3.660816	0.576043
C	-5.139233	1.390575	-0.330182
H	2.121549	0.917765	0.115840
H	4.608616	3.907230	-0.221130
H	5.679463	2.514901	-0.066368
H	2.934574	2.890123	1.234577
H	4.487229	2.746918	2.067485
H	4.483674	2.267640	-2.195505
H	2.931900	2.589773	-1.412645
H	-0.501678	-2.556483	0.852723
H	-0.388388	-2.610259	-0.904593
H	5.201505	-1.208657	0.637975
H	-2.700385	-2.387998	-1.363662
H	-0.785783	0.572809	1.075280
H	-4.713936	-1.019288	-1.456470
H	-2.774080	1.953547	0.971677
H	3.119786	-4.739838	0.678033

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	1.336054
F2	C24	1.341388
F3	C24	1.341336
O4	C11	1.421646
O4	C9	1.398380
O5	C9	1.399599
O5	C12	1.421684
O6	C14	1.325098
O6	C16	1.424335
N7	C23	1.324153
N7	C14	1.318738
N8	C15	1.332847
N8	C23	1.317547
C9	H25	1.102752
C9	C13	1.499550
C10	H27	1.092956
C10	C11	1.517506
C10	H26	1.091993
C10	C12	1.516795
C11	H29	1.090245
C11	H28	1.098826
C12	H30	1.090294
C12	H31	1.098897
C13	C15	1.379437
C13	C14	1.399937
C15	H34	1.084288
C16	C17	1.499672
C16	H32	1.093746
C16	H33	1.092692
C17	C18	1.392422
C17	C19	1.389811
C18	C21	1.382720
C18	H35	1.083003
C19	H36	1.081917
C19	C22	1.388222
C20	C21	1.391244
C20	C24	1.496040
C20	C22	1.387510
C21	H37	1.082672
C22	H38	1.081408
C23	H39	1.083832

Solvation input


CPCM Dielectric	-0.02678789Eh
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	-1253.60596136	Eh
Nuclear Repulsion	2024.10929398	Eh
Electronic Energy	-3277.71525534	Eh
One Electron Energy	-5739.10201255	Eh
Two Electron Energy	2461.38675721	Eh
Potential Energy	-2502.30651268	Eh
Kinetic Energy	1248.70055132	Eh
Virial Ratio	2.00392841
Dispersion correction	-0.016174260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.86047	-37.71652	0.14394
y	0.89396	0.11361	1.00757
z	1.06145	-1.20878	-0.14732
μ [Debye]			2.61399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60596136	Eh
Final Single Point Energy	-1253.62213562
CPCM Dielectric	-0.02678789	Eh
Nuclear Repulsion	2024.10929398	Eh
Dispersion correction	-0.016174260	Eh

Report data

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