picolinafen_CONF14_water

Title:	picolinafen_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358054
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_CONF14_water
H	2.090540	1.923175	-0.881822
C	2.477171	2.287028	0.061674
C	3.448093	3.275931	0.113732
C	4.000525	3.879878	-1.140800
C	3.912360	3.753798	1.335638
C	3.406118	3.226237	2.510454
C	2.447535	2.223784	2.477470
H	2.051959	1.806495	3.394166
C	1.990653	1.768069	1.254110
O	0.977367	0.837711	1.259810
F	5.340127	3.872453	-1.139831
F	3.628319	5.160518	-1.277861
F	3.608229	3.240325	-2.244899
H	3.762055	3.593484	3.462837
C	-0.064395	-2.075176	-0.302077
C	1.096658	-0.330443	0.582046
C	2.324279	-0.887450	0.226011
C	2.300937	-2.094475	-0.442291
H	3.230467	-2.561706	-0.737188
C	1.087121	-2.709628	-0.725822
H	1.050211	-3.653693	-1.248483
H	4.662416	4.532728	1.379990
O	-1.491668	-3.746661	-1.193567
N	-2.429625	-2.034717	-0.010710
F	-7.848859	-2.997841	0.171566
C	-6.524518	-2.779644	0.111256
C	-5.737208	-3.616791	-0.649757
H	-6.179724	-4.439823	-1.195383
C	-4.367413	-3.401082	-0.714939
H	-3.771202	-4.065127	-1.317998
C	-3.793910	-2.340774	-0.013104
C	-4.618625	-1.507554	0.745506
C	-5.983613	-1.719381	0.811522
H	-6.611815	-1.066750	1.403225
H	3.262462	-0.406929	0.465532
C	-1.400862	-2.708478	-0.553563
H	-2.167806	-1.194462	0.491620
N	-0.054790	-0.906922	0.336067
H	-4.185937	-0.679139	1.293197

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	1.082616
C2	C3	1.386841
C2	C9	1.388496
C3	C5	1.391745
C3	C4	1.497926
C4	F11	1.339623
C4	F12	1.340657
C4	F13	1.334900
C5	H22	1.082258
C5	C6	1.383761
C6	H14	1.081016
C6	C7	1.387401
C7	H8	1.082101
C7	C9	1.383122
C9	O10	1.375626
O10	C16	1.355794
C15	C20	1.381332
C15	N38	1.331217
C15	C36	1.500154
C16	C17	1.394299
C16	N38	1.310979
C17	H35	1.080952
C17	C18	1.379885
C18	C20	1.390019
C18	H19	1.081339
C20	H21	1.079720
O23	C36	1.222978
N24	C31	1.398195
N24	H37	1.013367
N24	C36	1.344246
F25	C26	1.343550
C26	C27	1.378337
C26	C33	1.380981
C27	C29	1.388207
C27	H28	1.082086
C29	C31	1.394895
C29	H30	1.077081
C31	C32	1.396388
C32	H39	1.083262
C32	C33	1.382903
C33	H34	1.081978

Solvation input


CPCM Dielectric	-0.03416466Eh
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	-1390.77025537	Eh
Nuclear Repulsion	2246.04951394	Eh
Electronic Energy	-3636.81976931	Eh
One Electron Energy	-6368.01542848	Eh
Two Electron Energy	2731.19565917	Eh
Potential Energy	-2776.20739174	Eh
Kinetic Energy	1385.43713637	Eh
Virial Ratio	2.00384941
Dispersion correction	-0.016185688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95251	9.02735	2.07483
y	-14.74472	15.89430	1.14958
z	10.36864	-8.60597	1.76267
μ [Debye]			7.51164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77025537	Eh
Final Single Point Energy	-1390.78644106
CPCM Dielectric	-0.03416466	Eh
Nuclear Repulsion	2246.04951394	Eh
Dispersion correction	-0.016185688	Eh

Report data

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