picolinafen_CONF5_water

Title:	picolinafen_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358048
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_CONF5_water
H	2.936788	1.734081	1.569639
C	2.345438	1.851727	0.670748
C	1.594271	2.998274	0.437116
C	1.572404	4.080806	1.470784
C	0.837639	3.122057	-0.719418
C	0.854912	2.099584	-1.657322
C	1.615727	0.961358	-1.450002
H	1.643960	0.179823	-2.197143
C	2.351191	0.847695	-0.279329
O	3.178718	-0.228863	-0.048462
F	2.731958	4.168408	2.132242
F	0.620772	3.870073	2.392833
F	1.332095	5.283378	0.940958
H	0.274345	2.195326	-2.564436
C	0.904588	-2.906836	0.041466
C	2.672324	-1.480358	0.027458
C	3.591670	-2.519319	0.188241
C	3.089415	-3.797338	0.284736
H	3.762262	-4.633770	0.414298
C	1.713934	-4.010390	0.208972
H	1.299952	-5.005558	0.270475
H	0.241662	4.004435	-0.907149
O	-1.098870	-4.175684	-0.000029
N	-1.230497	-1.916105	-0.307176
F	-6.556107	-0.711003	-1.017910
C	-5.261620	-1.026310	-0.842590
C	-4.893294	-2.353262	-0.787911
H	-5.636810	-3.133048	-0.888270
C	-3.558695	-2.687854	-0.605501
H	-3.289350	-3.730127	-0.572159
C	-2.598224	-1.684470	-0.478308
C	-3.001878	-0.349001	-0.541429
C	-4.331135	-0.012746	-0.723629
H	-4.633372	1.025025	-0.770200
H	4.652595	-2.316358	0.236565
C	-0.579028	-3.071965	-0.088033
H	-0.637917	-1.093156	-0.328051
N	1.380939	-1.663130	-0.034983
H	-2.265412	0.440434	-0.447563

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	1.082377
C2	C9	1.382302
C2	C3	1.390470
C3	C4	1.496938
C3	C5	1.387582
C4	F11	1.337821
C4	F13	1.335905
C4	F12	1.341710
C5	C6	1.387593
C5	H22	1.081213
C6	C7	1.384695
C6	H14	1.081240
C7	H8	1.081579
C7	C9	1.387192
C9	O10	1.377344
O10	C16	1.352198
C15	C20	1.378742
C15	N38	1.334001
C15	C36	1.498384
C16	C17	1.396599
C16	N38	1.305749
C17	C18	1.376555
C17	H35	1.081245
C18	C20	1.393944
C18	H19	1.081262
C20	H21	1.079594
O23	C36	1.223183
N24	C31	1.397719
N24	H37	1.014314
N24	C36	1.344785
F25	C26	1.343820
C26	C33	1.381038
C26	C27	1.378207
C27	C29	1.387941
C27	H28	1.082106
C29	C31	1.394798
C29	H30	1.077029
C31	C32	1.396567
C32	C33	1.383181
C32	H39	1.083698
C33	H34	1.081889

Solvation input


CPCM Dielectric	-0.03222611Eh
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	-1390.77046057	Eh
Nuclear Repulsion	2340.18420086	Eh
Electronic Energy	-3730.95466144	Eh
One Electron Energy	-6556.15011382	Eh
Two Electron Energy	2825.19545239	Eh
Potential Energy	-2776.23145769	Eh
Kinetic Energy	1385.46099712	Eh
Virial Ratio	2.00383227
Dispersion correction	-0.017525169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51497	1.40181	1.91678
y	-21.24527	21.43961	0.19434
z	-10.21863	9.18515	-1.03348
μ [Debye]			5.55713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77046057	Eh
Final Single Point Energy	-1390.78798574
CPCM Dielectric	-0.03222611	Eh
Nuclear Repulsion	2340.18420086	Eh
Dispersion correction	-0.017525169	Eh

Report data

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