picolinafen_CONF6_water

Title:	picolinafen_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358047
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H12F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
picolinafen_CONF6_water
H	3.128841	1.901978	1.471248
C	2.425406	1.958891	0.650746
C	1.701256	3.115552	0.391718
C	1.937553	4.342717	1.216448
C	0.801755	3.162555	-0.665141
C	0.645616	2.045871	-1.471769
C	1.374709	0.890316	-1.240499
H	1.259205	0.042762	-1.900405
C	2.254209	0.854298	-0.167391
O	3.063396	-0.224863	0.100950
F	2.387637	4.062273	2.443422
F	0.826165	5.071958	1.364663
F	2.849585	5.145904	0.648692
H	-0.046555	2.077414	-2.301892
C	0.856067	-2.963722	0.089931
C	2.586785	-1.490209	0.133212
C	3.532452	-2.510359	0.256598
C	3.062703	-3.803939	0.302738
H	3.758205	-4.626352	0.398876
C	1.693843	-4.051959	0.212807
H	1.309641	-5.060978	0.228604
H	0.227864	4.054536	-0.876040
O	-1.121894	-4.270588	-0.018683
N	-1.289968	-2.002973	-0.249799
F	-6.611565	-0.815518	-1.013475
C	-5.318058	-1.128002	-0.827278
C	-4.389837	-0.112076	-0.710387
H	-4.692552	0.925003	-0.768453
C	-3.061534	-0.444754	-0.516550
H	-2.326873	0.347058	-0.426195
C	-2.656286	-1.778989	-0.438493
C	-3.613934	-2.785182	-0.563255
C	-4.947853	-2.453871	-0.758809
H	-5.688987	-3.236183	-0.856882
H	4.588536	-2.286130	0.312518
C	-0.623050	-3.154698	-0.060285
H	-0.705330	-1.174011	-0.240915
N	1.301527	-1.707246	0.069082
H	-3.344887	-3.827198	-0.516431

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082258
C2	C3	1.389012
C2	C9	1.385201
C3	C4	1.497314
C3	C5	1.388619
C4	F12	1.337514
C4	F13	1.341364
C4	F11	1.336671
C5	H22	1.081415
C5	C6	1.386366
C6	H14	1.081295
C6	C7	1.385774
C7	H8	1.080354
C7	C9	1.387940
C9	O10	1.375274
O10	C16	1.352516
C15	C20	1.378850
C15	N38	1.333267
C15	C36	1.498941
C16	N38	1.305031
C16	C17	1.396501
C17	C18	1.377005
C17	H35	1.081073
C18	H19	1.081355
C18	C20	1.394051
C20	H21	1.079806
O23	C36	1.223024
N24	C31	1.397354
N24	H37	1.014425
N24	C36	1.344309
F25	C26	1.343680
C26	C27	1.381073
C26	C33	1.378285
C27	H28	1.081915
C27	C29	1.382981
C29	H30	1.083908
C29	C31	1.396604
C31	C32	1.394661
C32	H39	1.077208
C32	C33	1.388290
C33	H34	1.082086

Solvation input


CPCM Dielectric	-0.03228517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.5200
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1390.76947888	Eh
Nuclear Repulsion	2327.52313544	Eh
Electronic Energy	-3718.29261431	Eh
One Electron Energy	-6530.66879576	Eh
Two Electron Energy	2812.37618145	Eh
Potential Energy	-2776.22467860	Eh
Kinetic Energy	1385.45519972	Eh
Virial Ratio	2.00383576
Dispersion correction	-0.017572128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78674	3.51066	1.72392
y	-22.69552	22.74049	0.04496
z	-8.50201	7.65407	-0.84793
μ [Debye]			4.88457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.76947888	Eh
Final Single Point Energy	-1390.787051
CPCM Dielectric	-0.03228517	Eh
Nuclear Repulsion	2327.52313544	Eh
Dispersion correction	-0.017572128	Eh

Report data

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