Bistrifluron_CONF2_water

Title:	Bistrifluron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344208
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H7ClF8N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Bistrifluron_CONF2_water
Cl	-0.722393	-2.365799	0.291509
F	-3.453426	-2.937518	1.494785
F	-5.077450	-2.316669	0.238646
F	-3.374069	-3.284626	-0.629323
F	-3.419092	3.644142	-0.368749
F	-4.970901	2.447136	-1.254228
F	-4.866846	2.659168	0.879198
F	4.719975	-1.625596	-1.660199
F	4.638917	1.679764	1.645164
O	0.747629	2.536152	-0.469177
O	2.562046	-1.108504	0.156049
N	0.316662	0.320445	-0.068770
N	2.487771	1.128994	-0.248554
C	-3.088568	-1.065999	0.121763
C	-3.251339	1.301737	-0.137489
C	-1.071034	0.285606	-0.051150
C	-1.700383	-0.954751	0.105487
C	-3.868955	0.067883	-0.002156
C	-1.876674	1.419035	-0.167540
C	-3.749644	-2.405957	0.304364
C	-4.120835	2.519852	-0.223777
C	1.114219	1.395691	-0.271103
C	4.619393	0.033031	-0.014839
C	3.133960	-0.047888	-0.019235
C	5.368487	-0.812123	-0.826142
C	5.328813	0.875261	0.831964
C	6.746043	-0.820379	-0.820400
C	6.706260	0.893878	0.882337
C	7.407061	0.039358	0.044877
H	-1.415126	2.385449	-0.274520
H	-4.947448	-0.005962	0.012994
H	0.812465	-0.559614	0.062009
H	3.051235	1.950102	-0.434825
H	7.289363	-1.484876	-1.478355
H	7.217789	1.558393	1.565339
H	8.487813	0.041752	0.067310

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	C17	1.726883
F2	C20	1.336938
F3	C20	1.332426
F4	C20	1.335997
F5	C21	1.333225
F6	C21	1.337808
F7	C21	1.338841
F8	C25	1.333401
F9	C26	1.335843
O10	C22	1.214196
O11	C24	1.217668
N12	C16	1.388245
N12	C22	1.353953
N12	H32	1.018542
N13	H33	1.013117
N13	C22	1.399386
N13	C24	1.362057
C14	C20	1.505275
C14	C17	1.392731
C14	C18	1.382045
C15	C19	1.379988
C15	C21	1.499091
C15	C18	1.386420
C16	C19	1.395444
C16	C17	1.399679
C18	H31	1.081124
C19	H30	1.076303
C23	C24	1.487642
C23	C25	1.390554
C23	C26	1.389138
C25	C27	1.377593
C26	C28	1.378493
C27	C29	1.387370
C27	H34	1.081507
C28	C29	1.386602
C28	H35	1.081542
C29	H36	1.080987

Solvation input


CPCM Dielectric	-0.03158642Eh
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	-2133.13097703	Eh
Nuclear Repulsion	2999.58643226	Eh
Electronic Energy	-5132.71740929	Eh
One Electron Energy	-8909.03017830	Eh
Two Electron Energy	3776.31276900	Eh
Potential Energy	-4259.75790674	Eh
Kinetic Energy	2126.62692971	Eh
Virial Ratio	2.00305839
Dispersion correction	-0.016918725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.90301	-31.37070	3.53231
y	6.60785	-6.16200	0.44585
z	-1.14854	1.05517	-0.09337
μ [Debye]			9.05276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2133.13097703	Eh
Final Single Point Energy	-2133.14789576
CPCM Dielectric	-0.03158642	Eh
Nuclear Repulsion	2999.58643226	Eh
Dispersion correction	-0.016918725	Eh

Report data

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