fluopicolide_CONF4_water

Title:	fluopicolide_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396856
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF4_water
Cl	0.793007	1.385247	-1.928818
Cl	-3.799816	1.396236	-1.958895
Cl	-0.584976	-1.911343	0.801888
F	4.106441	-0.560956	3.013576
F	3.616601	-2.013899	1.507010
F	4.850131	-0.330850	1.007449
O	-3.638464	-0.395156	1.119817
N	-2.180110	1.326855	1.079691
N	0.541930	1.134158	2.011803
C	-1.076086	2.059904	0.498015
C	0.248646	1.386874	0.742169
C	1.127770	1.025092	-0.275340
C	2.564253	0.072549	1.358282
C	-2.141564	-0.307188	-0.702250
C	2.294838	0.349390	0.029423
C	-2.719377	0.209072	0.586059
C	1.656850	0.495214	2.318229
C	3.787539	-0.704763	1.726607
C	-2.620419	0.131076	-1.930284
C	-1.194102	-1.324252	-0.705844
C	-2.173555	-0.406519	-3.124640
C	-0.720981	-1.874796	-1.884025
C	-1.220848	-1.411537	-3.090346
H	-1.060615	3.041017	0.971373
H	-1.253056	2.241155	-0.559299
H	-2.537337	1.650215	1.968600
H	2.968929	0.050010	-0.762553
H	1.827768	0.318788	3.372575
H	-2.563049	-0.049303	-4.067508
H	0.023457	-2.658421	-1.862608
H	-0.861398	-1.838293	-4.016394

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.725041
Cl2	C19	1.729863
Cl3	C20	1.728863
F4	C18	1.333667
F5	C18	1.338387
F6	C18	1.336451
O7	C16	1.222583
N8	C16	1.335635
N8	H26	1.011104
N8	C10	1.447265
N9	C11	1.327347
N9	C17	1.321058
C10	H25	1.087236
C10	H24	1.089445
C10	C11	1.505821
C11	C12	1.392505
C12	C15	1.382571
C13	C17	1.386912
C13	C15	1.383868
C13	C18	1.495428
C14	C19	1.389045
C14	C20	1.390006
C14	C16	1.503374
C15	H27	1.082244
C17	H28	1.082582
C19	C21	1.383901
C20	C22	1.383854
C21	C23	1.385239
C21	H29	1.080883
C22	H30	1.081071
C22	C23	1.385527
C23	H31	1.081152

Solvation input


CPCM Dielectric	-0.03676573Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.35160145	Eh
Nuclear Repulsion	2531.24684538	Eh
Electronic Energy	-4934.59844683	Eh
One Electron Energy	-8345.82176605	Eh
Two Electron Energy	3411.22331922	Eh
Potential Energy	-4800.91830072	Eh
Kinetic Energy	2397.56669927	Eh
Virial Ratio	2.00241282
Dispersion correction	-0.022181971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13423	11.92531	1.79109
y	4.11125	-2.85868	1.25257
z	-5.59281	3.83742	-1.75539
μ [Debye]			7.12535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35160145	Eh
Final Single Point Energy	-2403.37378342
CPCM Dielectric	-0.03676573	Eh
Nuclear Repulsion	2531.24684538	Eh
Dispersion correction	-0.022181971	Eh

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