picolinafen_CONF9_octanol

Title:	picolinafen_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358056
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_CONF9_octanol
H	3.176998	1.901027	-0.772369
C	2.421016	1.884677	0.001956
C	1.620220	2.988533	0.264697
C	1.794996	4.262956	-0.504353
C	0.654420	2.935987	1.262705
C	0.504209	1.775222	2.005281
C	1.303380	0.668991	1.763273
H	1.185089	-0.226329	2.359050
C	2.255162	0.734840	0.756630
O	3.122267	-0.300673	0.508042
F	2.579995	4.119677	-1.575201
F	2.340558	5.226832	0.252239
F	0.623108	4.741305	-0.941727
H	-0.243884	1.729810	2.785446
C	0.928155	-2.930075	-0.270894
C	2.656819	-1.533072	0.212755
C	3.595586	-2.562722	0.121814
C	3.124262	-3.819341	-0.189283
H	3.814309	-4.648584	-0.270048
C	1.760013	-4.023862	-0.389085
H	1.370154	-5.004688	-0.618816
H	0.019410	3.786979	1.472380
O	-1.059527	-4.151344	-0.717031
N	-1.221545	-1.921624	-0.239298
F	-6.570499	-0.629481	-0.214441
C	-5.270319	-0.966024	-0.231015
C	-4.318662	0.016426	-0.040330
H	-4.609412	1.046927	0.116849
C	-2.983317	-0.341417	-0.053166
H	-2.231085	0.424189	0.097641
C	-2.593430	-1.667292	-0.257226
C	-3.575141	-2.639223	-0.450792
C	-4.916321	-2.282469	-0.435862
H	-5.677278	-3.038390	-0.581081
H	4.646915	-2.372762	0.289901
C	-0.556131	-3.074413	-0.441488
H	-0.627490	-1.125930	-0.033002
N	1.378774	-1.708864	0.014507
H	-3.316787	-3.673600	-0.607673

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	1.082292
C2	C3	1.388814
C2	C9	1.385339
C3	C5	1.389802
C3	C4	1.498712
C4	F12	1.341315
C4	F11	1.335465
C4	F13	1.339192
C5	H22	1.082307
C5	C6	1.386131
C6	H14	1.081833
C6	C7	1.385998
C7	H8	1.081915
C7	C9	1.386923
C9	O10	1.373300
O10	C16	1.350053
C15	C20	1.379249
C15	N38	1.332617
C15	C36	1.501013
C16	C17	1.396328
C16	N38	1.305222
C17	C18	1.377686
C17	H35	1.081495
C18	C20	1.393888
C18	H19	1.081819
C20	H21	1.080179
O23	C36	1.220292
N24	C36	1.346321
N24	H37	1.014193
N24	C31	1.395376
F25	C26	1.343132
C26	C27	1.381021
C26	C33	1.378515
C27	C29	1.382520
C27	H28	1.082208
C29	H30	1.083858
C29	C31	1.396996
C31	C32	1.394946
C32	H39	1.077634
C32	C33	1.387898
C33	H34	1.082387

Solvation input


CPCM Dielectric	-0.02670946Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1390.77992033	Eh
Nuclear Repulsion	2342.27618813	Eh
Electronic Energy	-3733.05610846	Eh
One Electron Energy	-6560.24101537	Eh
Two Electron Energy	2827.18490691	Eh
Potential Energy	-2776.23964935	Eh
Kinetic Energy	1385.45972902	Eh
Virial Ratio	2.00384002
Dispersion correction	-0.017714960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23560	2.93214	1.69654
y	-22.96999	22.80260	-0.16739
z	6.50654	-5.31857	1.18796
μ [Debye]			5.28152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77992033	Eh
Final Single Point Energy	-1390.79763529
CPCM Dielectric	-0.02670946	Eh
Nuclear Repulsion	2342.27618813	Eh
Dispersion correction	-0.017714960	Eh

Report data

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