picolinafen_CONF7_water

Title:	picolinafen_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358046
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_CONF7_water
H	3.330756	1.935952	-0.660862
C	2.504801	1.932448	0.037831
C	1.738276	3.066269	0.267551
C	2.072152	4.357504	-0.412782
C	0.679316	3.030754	1.166882
C	0.408145	1.855872	1.850448
C	1.178354	0.719771	1.649524
H	0.969518	-0.179181	2.212402
C	2.217887	0.769463	0.733583
O	3.072810	-0.288885	0.525078
F	1.002078	4.917990	-0.990595
F	2.997506	4.212621	-1.365026
F	2.547670	5.259399	0.460016
H	-0.407559	1.823349	2.559825
C	0.902081	-2.920443	-0.329347
C	2.611434	-1.517008	0.197852
C	3.562040	-2.534371	0.091736
C	3.107279	-3.787403	-0.252989
H	3.807126	-4.606181	-0.348352
C	1.746532	-4.001445	-0.468397
H	1.374554	-4.982398	-0.723642
H	0.070009	3.905982	1.350567
O	-1.059714	-4.155507	-0.838745
N	-1.270834	-1.965492	-0.218460
F	-6.651907	-0.802869	-0.133054
C	-5.344195	-1.108273	-0.163636
C	-4.959970	-2.407247	-0.418813
H	-5.701540	-3.175906	-0.592445
C	-3.610222	-2.731334	-0.449989
H	-3.333381	-3.753642	-0.646341
C	-2.651013	-1.744616	-0.223976
C	-3.071396	-0.438049	0.034445
C	-4.415021	-0.112383	0.064298
H	-4.727832	0.903910	0.263820
H	4.610127	-2.340941	0.273183
C	-0.578385	-3.083757	-0.496977
H	-0.698403	-1.166881	0.033824
N	1.337218	-1.699806	-0.015225
H	-2.336941	0.337328	0.218027

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	1.081844
C2	C9	1.385253
C2	C3	1.387761
C3	C4	1.497202
C3	C5	1.389768
C4	F12	1.335680
C4	F11	1.339056
C4	F13	1.342128
C5	C6	1.386053
C5	H22	1.082136
C6	H14	1.081502
C6	C7	1.387198
C7	H8	1.080999
C7	C9	1.386379
C9	O10	1.376397
O10	C16	1.352121
C15	N38	1.333406
C15	C20	1.378767
C15	C36	1.498850
C16	N38	1.304777
C16	C17	1.396402
C17	H35	1.081122
C17	C18	1.376856
C18	H19	1.081331
C18	C20	1.394219
C20	H21	1.079716
O23	C36	1.223573
N24	H37	1.014448
N24	C31	1.397752
N24	C36	1.344460
F25	C26	1.343249
C26	C33	1.380983
C26	C27	1.378433
C27	C29	1.388461
C27	H28	1.082086
C29	C31	1.394552
C29	H30	1.077176
C31	C32	1.396646
C32	H39	1.083668
C32	C33	1.382851
C33	H34	1.081902

Solvation input


CPCM Dielectric	-0.03252723Eh
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	-1390.76983909	Eh
Nuclear Repulsion	2331.16543093	Eh
Electronic Energy	-3721.93527001	Eh
One Electron Energy	-6537.99374014	Eh
Two Electron Energy	2816.05847013	Eh
Potential Energy	-2776.22072934	Eh
Kinetic Energy	1385.45089025	Eh
Virial Ratio	2.00383915
Dispersion correction	-0.017613002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83397	4.40476	1.57079
y	-23.20081	23.12976	-0.07105
z	5.73762	-4.47575	1.26187
μ [Debye]			5.12458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.76983909	Eh
Final Single Point Energy	-1390.78745209
CPCM Dielectric	-0.03252723	Eh
Nuclear Repulsion	2331.16543093	Eh
Dispersion correction	-0.017613002	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License