Bistrifluron_CONF2_gas

Title:	Bistrifluron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344214
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_gas
Cl	-0.754251	-2.387521	0.339781
F	-3.498149	-2.941545	1.519453
F	-5.116614	-2.281230	0.274047
F	-3.430353	-3.268863	-0.608548
F	-3.392728	3.659560	-0.231361
F	-4.717115	2.513613	-1.480832
F	-5.050568	2.599871	0.641750
F	4.746493	-1.564475	-1.733594
F	4.639316	1.626059	1.675674
O	0.744972	2.501073	-0.439551
O	2.589273	-1.139468	0.186582
N	0.310620	0.288227	-0.010637
N	2.484507	1.094458	-0.231381
C	-3.108949	-1.065530	0.161728
C	-3.245703	1.307280	-0.118235
C	-1.078486	0.264430	-0.000561
C	-1.719623	-0.971005	0.153655
C	-3.872949	0.078823	0.022916
C	-1.869143	1.407784	-0.131459
C	-3.788913	-2.399618	0.336174
C	-4.098386	2.531227	-0.294862
C	1.103315	1.367330	-0.236691
C	4.632886	0.027655	-0.029130
C	3.142548	-0.081648	-0.005266
C	5.384845	-0.776062	-0.878007
C	5.334714	0.850157	0.841353
C	6.764541	-0.757806	-0.882271
C	6.713058	0.886201	0.884609
C	7.419846	0.074917	0.011251
H	-1.390943	2.366426	-0.241574
H	-4.951156	0.012734	0.029269
H	0.796616	-0.596283	0.122221
H	3.031610	1.923539	-0.408704
H	7.309700	-1.386813	-1.571838
H	7.216217	1.531017	1.591143
H	8.500641	0.092018	0.026590

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	1.724269
F2	C20	1.333558
F3	C20	1.334416
F4	C20	1.332911
F5	C21	1.332337
F6	C21	1.337782
F7	C21	1.337387
F8	C25	1.327071
F9	C26	1.334801
O10	C22	1.206207
O11	C24	1.209091
N12	C16	1.389346
N12	C22	1.357913
N12	H32	1.017940
N13	H33	1.009029
N13	C22	1.407899
N13	C24	1.366518
C14	C20	1.507506
C14	C17	1.392561
C14	C18	1.382935
C15	C19	1.380287
C15	C21	1.502102
C15	C18	1.386531
C16	C19	1.396256
C16	C17	1.400407
C18	H31	1.080249
C19	H30	1.076938
C23	C24	1.494531
C23	C25	1.389962
C23	C26	1.388097
C25	C27	1.379823
C26	C28	1.379494
C27	C29	1.386086
C27	H34	1.080903
C28	C29	1.385816
C28	H35	1.080808
C29	H36	1.081039

Total SCF energy

	Value	Units
Total Energy	-2133.12404329	Eh
Nuclear Repulsion	2996.84901256	Eh
Electronic Energy	-5129.97305585	Eh
One Electron Energy	-8903.51364747	Eh
Two Electron Energy	3773.54059162	Eh
Potential Energy	-4259.79566955	Eh
Kinetic Energy	2126.67162626	Eh
Virial Ratio	2.00303404
Dispersion correction	-0.016908075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.97258	-32.04271	2.92988
y	6.61319	-6.43451	0.17868
z	-0.92285	0.88725	-0.03560
μ [Debye]			7.46153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2133.12404329	Eh
Final Single Point Energy	-2133.14095137
Nuclear Repulsion	2996.84901256	Eh
Dispersion correction	-0.016908075	Eh

Report data

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