Bistrifluron_CONF1_gas

Title:	Bistrifluron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344215
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_CONF1_gas
Cl	-0.733061	-2.324647	-0.615524
F	-3.286702	-3.297378	0.563122
F	-5.068501	-2.334090	-0.143377
F	-3.553003	-2.924183	-1.543312
F	-5.181234	2.199467	1.215322
F	-3.432055	3.451845	1.133636
F	-4.529388	3.013720	-0.664438
F	4.503136	-1.423289	1.757371
F	4.805506	1.460654	-1.890895
O	0.748593	2.548437	0.270525
O	2.563705	-1.089019	-0.461270
N	0.304931	0.348544	-0.211588
N	2.481113	1.139544	0.000362
C	-3.087825	-1.071525	-0.171454
C	-3.248904	1.278409	0.248682
C	-1.079970	0.300493	-0.119709
C	-1.707646	-0.942168	-0.282654
C	-3.860503	0.045583	0.094486
C	-1.877546	1.414790	0.139694
C	-3.749331	-2.417012	-0.325787
C	-4.098243	2.493362	0.489286
C	1.101439	1.420881	0.029204
C	4.609167	0.026676	-0.063980
C	3.123882	-0.048174	-0.208518
C	5.250496	-0.713268	0.919646
C	5.406866	0.763031	-0.925506
C	6.622274	-0.708783	1.067272
C	6.782884	0.786735	-0.824274
C	7.379667	0.046619	0.184911
H	-1.410360	2.378092	0.262898
H	-4.932075	-0.048782	0.186035
H	0.791186	-0.526302	-0.398529
H	3.039498	1.952876	0.213043
H	7.083159	-1.285579	1.856762
H	7.369626	1.367916	-1.521505
H	8.456151	0.056266	0.284480

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	1.723910
F2	C20	1.333877
F3	C20	1.334301
F4	C20	1.333467
F5	C21	1.336552
F6	C21	1.333298
F7	C21	1.337063
F8	C25	1.328330
F9	C26	1.334274
O10	C22	1.205868
O11	C24	1.208735
N12	C16	1.388777
N12	C22	1.357318
N12	H32	1.018207
N13	H33	1.009225
N13	C22	1.408362
N13	C24	1.366549
C14	C18	1.384083
C14	C17	1.390681
C14	C20	1.507231
C15	C19	1.382426
C15	C21	1.501792
C15	C18	1.384807
C16	C19	1.394660
C16	C17	1.401690
C18	H31	1.079608
C19	H30	1.077679
C23	C25	1.387927
C23	C24	1.494177
C23	C26	1.385918
C25	C27	1.379706
C26	C28	1.379940
C27	C29	1.386664
C27	H34	1.080927
C28	C29	1.386498
C28	H35	1.080818
C29	H36	1.081122

Total SCF energy

	Value	Units
Total Energy	-2133.12369145	Eh
Nuclear Repulsion	3000.44259282	Eh
Electronic Energy	-5133.56628427	Eh
One Electron Energy	-8910.66922629	Eh
Two Electron Energy	3777.10294202	Eh
Potential Energy	-4259.80887780	Eh
Kinetic Energy	2126.68518635	Eh
Virial Ratio	2.00302748
Dispersion correction	-0.016964990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.76297	-31.87413	2.88884
y	6.67071	-6.51255	0.15816
z	1.17878	-1.02120	0.15759
μ [Debye]			7.36475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2133.12369145	Eh
Final Single Point Energy	-2133.14065644
Nuclear Repulsion	3000.44259282	Eh
Dispersion correction	-0.016964990	Eh

Report data

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