Benzpyrimoxan_CONF11_octanol

Title:	Benzpyrimoxan_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352236
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_CONF11_octanol
F	-4.741473	1.438472	-1.586555
F	-5.752950	0.737831	0.176577
F	-5.018899	-0.668460	-1.270116
O	2.726583	1.177094	-1.057934
O	4.269474	0.411136	0.492716
O	1.448286	0.030205	1.309036
N	0.913535	-2.140389	0.838204
N	2.072747	-3.340118	-0.830114
C	3.533698	0.109264	-0.655827
C	4.351890	2.728949	-0.172894
C	3.494332	2.334789	-1.361588
C	5.139797	1.515423	0.285191
C	2.663935	-1.072913	-0.364758
C	1.653036	-1.075636	0.608974
C	2.812587	-2.253398	-1.055977
C	0.314691	0.098316	2.166564
C	-0.980007	0.184396	1.406290
C	-2.141502	-0.336614	1.966077
C	-1.054410	0.817968	0.170661
C	-3.422475	0.411885	0.076955
C	-3.357166	-0.221247	1.313581
C	-2.265488	0.925093	-0.494755
C	1.162432	-3.222395	0.113678
C	-4.728886	0.485411	-0.648432
H	4.229383	-0.146593	-1.476187
H	5.033678	3.534103	-0.454301
H	3.722518	3.098116	0.640861
H	4.127601	2.142785	-2.238800
H	2.787674	3.120146	-1.629927
H	5.650705	1.696600	1.231045
H	5.902865	1.254516	-0.461318
H	0.468730	1.010505	2.744675
H	0.300040	-0.738295	2.867415
H	3.566529	-2.330484	-1.832931
H	-2.098777	-0.841328	2.923624
H	-0.167636	1.232395	-0.292106
H	-4.243503	-0.637626	1.774907
H	-2.288914	1.417499	-1.457532
H	0.548170	-4.090898	0.321532

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	1.337370
F2	C24	1.339053
F3	C24	1.342392
O4	C11	1.421936
O4	C9	1.397636
O5	C9	1.397013
O5	C12	1.421259
O6	C14	1.324724
O6	C16	1.423036
N7	C23	1.325754
N7	C14	1.316475
N8	C23	1.316539
N8	C15	1.333918
C9	C13	1.496246
C9	H25	1.105636
C10	H26	1.091924
C10	C12	1.517658
C10	H27	1.092973
C10	C11	1.517815
C11	H28	1.098816
C11	H29	1.090026
C12	H30	1.090180
C12	H31	1.098918
C13	C14	1.403595
C13	C15	1.376018
C15	H34	1.085370
C16	C17	1.503885
C16	H33	1.091478
C16	H32	1.090885
C17	C19	1.390586
C17	C18	1.390641
C18	H35	1.083263
C18	C21	1.384521
C19	H36	1.082715
C19	C22	1.385989
C20	C24	1.496096
C20	C22	1.388832
C20	C21	1.390815
C21	H37	1.082491
C22	H38	1.081643
C23	H39	1.083890

Solvation input


CPCM Dielectric	-0.02935948Eh
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	-1253.60586693	Eh
Nuclear Repulsion	2103.38501788	Eh
Electronic Energy	-3356.99088481	Eh
One Electron Energy	-5898.79401895	Eh
Two Electron Energy	2541.80313414	Eh
Potential Energy	-2502.31879577	Eh
Kinetic Energy	1248.71292884	Eh
Virial Ratio	2.00391839
Dispersion correction	-0.017779345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.47938	-38.41593	2.06345
y	7.55903	-6.05492	1.50411
z	4.85525	-4.36548	0.48977
μ [Debye]			6.60870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60586693	Eh
Final Single Point Energy	-1253.62364627
CPCM Dielectric	-0.02935948	Eh
Nuclear Repulsion	2103.38501788	Eh
Dispersion correction	-0.017779345	Eh

Report data

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