picolinafen_CONF16_water

Title:	picolinafen_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358052
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_CONF16_water
H	1.891232	3.016393	-1.016833
C	2.404971	2.763481	-0.098151
C	3.351490	3.611604	0.464725
C	3.703524	4.887322	-0.237275
C	4.003219	3.262231	1.639612
C	3.691711	2.060201	2.257649
C	2.736182	1.212289	1.722734
H	2.486051	0.287910	2.228355
C	2.101086	1.574280	0.542424
O	1.086347	0.818987	0.005137
F	4.198208	5.804741	0.599311
F	2.649549	5.442003	-0.845834
F	4.631375	4.688960	-1.184669
H	4.189788	1.787164	3.177660
C	0.080891	-2.484917	-0.326212
C	1.218623	-0.522806	-0.153835
C	2.446563	-1.145808	-0.372966
C	2.440401	-2.513898	-0.552044
H	3.370222	-3.038175	-0.724506
C	1.238611	-3.211849	-0.524215
H	1.213399	-4.282439	-0.662766
H	4.743378	3.911946	2.085347
O	-1.314115	-4.398325	-0.465102
N	-2.296121	-2.358931	-0.177727
F	-7.741227	-3.194316	-0.195274
C	-6.409704	-3.012874	-0.188030
C	-5.580205	-4.109126	-0.282695
H	-5.995709	-5.105254	-0.359848
C	-4.203044	-3.932194	-0.279009
H	-3.575039	-4.804042	-0.351280
C	-3.664242	-2.649267	-0.182338
C	-4.531642	-1.558243	-0.083514
C	-5.903396	-1.731632	-0.085417
H	-6.563220	-0.877586	-0.009940
H	3.370603	-0.586027	-0.411843
C	-1.245923	-3.185445	-0.326823
H	-2.056427	-1.379589	-0.077204
N	0.076541	-1.166368	-0.140009
H	-4.127835	-0.555860	-0.006872

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	1.082529
C2	C3	1.389979
C2	C9	1.384515
C3	C5	1.388226
C3	C4	1.498062
C4	F13	1.340825
C4	F12	1.337490
C4	F11	1.336505
C5	C6	1.387041
C5	H22	1.081039
C6	C7	1.384964
C6	H14	1.081226
C7	C9	1.388350
C7	H8	1.082910
C9	O10	1.374351
O10	C16	1.357637
C15	N38	1.331639
C15	C36	1.500392
C15	C20	1.381286
C16	C17	1.394269
C16	N38	1.310998
C17	C18	1.379774
C17	H35	1.081072
C18	H19	1.081285
C18	C20	1.390039
C20	H21	1.079812
O23	C36	1.222640
N24	C31	1.398596
N24	H37	1.013247
N24	C36	1.344720
F25	C26	1.343848
C26	C27	1.377969
C26	C33	1.381470
C27	C29	1.388485
C27	H28	1.082066
C29	C31	1.394831
C29	H30	1.076909
C31	C32	1.397313
C32	H39	1.083377
C32	C33	1.382670
C33	H34	1.081878

Solvation input


CPCM Dielectric	-0.03421659Eh
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	-1390.77002061	Eh
Nuclear Repulsion	2226.33812254	Eh
Electronic Energy	-3617.10814315	Eh
One Electron Energy	-6328.56240644	Eh
Two Electron Energy	2711.45426329	Eh
Potential Energy	-2776.19466428	Eh
Kinetic Energy	1385.42464367	Eh
Virial Ratio	2.00385829
Dispersion correction	-0.016051199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66389	6.88627	2.22238
y	-22.69049	23.26815	0.57767
z	5.20125	-4.27228	0.92897
μ [Debye]			6.29611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77002061	Eh
Final Single Point Energy	-1390.78607181
CPCM Dielectric	-0.03421659	Eh
Nuclear Repulsion	2226.33812254	Eh
Dispersion correction	-0.016051199	Eh

Report data

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