Benzpyrimoxan_CONF13_octanol

Title:	Benzpyrimoxan_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352234
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_CONF13_octanol
F	-4.783443	0.176918	-1.808561
F	-5.347859	1.650763	-0.352041
F	-5.752136	-0.429404	0.013998
O	2.661265	1.084405	-1.247796
O	4.184466	0.515502	0.407551
O	1.420698	0.027666	1.215539
N	0.955733	-2.175948	0.831307
N	2.180004	-3.411661	-0.763246
C	3.510193	0.095405	-0.741269
C	4.146997	2.789416	-0.402216
C	3.369614	2.266657	-1.596812
C	4.989959	1.660735	0.162543
C	2.687321	-1.106606	-0.398004
C	1.665304	-1.099698	0.564935
C	2.888258	-2.312656	-1.028413
C	0.315770	0.082332	2.109129
C	-1.007641	0.128436	1.396626
C	-1.140351	0.716404	0.141915
C	-2.138889	-0.378268	2.024573
C	-3.507446	0.282465	0.166652
C	-2.379866	0.789587	-0.471230
C	-3.384592	-0.297954	1.422297
C	1.248265	-3.279833	0.157404
C	-4.844617	0.413208	-0.491312
H	4.249074	-0.177996	-1.516193
H	4.787561	3.619375	-0.706427
H	3.460019	3.163885	0.360310
H	4.052917	2.060843	-2.433008
H	2.628218	2.986113	-1.946060
H	5.446882	1.933513	1.113731
H	5.799889	1.407273	-0.535023
H	0.466989	1.006507	2.668958
H	0.344611	-0.743497	2.822573
H	3.657244	-2.400272	-1.789308
H	-0.277286	1.118382	-0.374206
H	-2.051471	-0.847354	2.997224
H	-2.452794	1.249947	-1.448539
H	-4.244056	-0.701681	1.940707
H	0.659267	-4.157809	0.396131

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	1.339672
F2	C24	1.343202
F3	C24	1.337507
O4	C11	1.421721
O4	C9	1.398345
O5	C9	1.396751
O5	C12	1.421410
O6	C14	1.324412
O6	C16	1.422096
N7	C23	1.326002
N7	C14	1.316343
N8	C23	1.316477
N8	C15	1.334072
C9	C13	1.496589
C9	H25	1.105079
C10	C12	1.517715
C10	H27	1.092525
C10	H26	1.091649
C10	C11	1.518111
C11	H28	1.099312
C11	H29	1.090532
C12	H31	1.098557
C12	H30	1.089929
C13	C14	1.404214
C13	C15	1.375626
C15	H34	1.085347
C16	C17	1.503730
C16	H33	1.091709
C16	H32	1.091043
C17	C18	1.391983
C17	C19	1.389528
C18	H35	1.082981
C18	C21	1.384810
C19	H36	1.083390
C19	C22	1.385988
C20	C24	1.496007
C20	C21	1.391223
C20	C22	1.388749
C21	H37	1.082766
C22	H38	1.081861
C23	H39	1.083859

Solvation input


CPCM Dielectric	-0.02937231Eh
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	-1253.60602308	Eh
Nuclear Repulsion	2098.91981418	Eh
Electronic Energy	-3352.52583727	Eh
One Electron Energy	-5889.85054816	Eh
Two Electron Energy	2537.32471089	Eh
Potential Energy	-2502.30771511	Eh
Kinetic Energy	1248.70169203	Eh
Virial Ratio	2.00392754
Dispersion correction	-0.017679797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.46837	-38.41997	2.04840
y	7.86218	-6.36428	1.49790
z	3.31727	-2.88332	0.43395
μ [Debye]			6.54382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60602308	Eh
Final Single Point Energy	-1253.62370288
CPCM Dielectric	-0.02937231	Eh
Nuclear Repulsion	2098.91981418	Eh
Dispersion correction	-0.017679797	Eh

Report data

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