Bistrifluron_CONF6_water

Title:	Bistrifluron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344207
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_CONF6_water
Cl	-0.989144	-2.409588	-0.930099
F	-5.318308	-1.765496	-0.986680
F	-3.667406	-2.367563	-2.213309
F	-3.883949	-3.169535	-0.228918
F	-3.988130	2.163631	2.598158
F	-3.062104	3.509319	1.204465
F	-4.971832	2.630298	0.746336
F	4.704753	2.566876	0.903344
F	4.688676	-1.909228	-0.413196
O	0.658270	-0.041446	-2.093414
O	2.647851	0.514382	1.466682
N	0.344480	0.020345	0.155113
N	2.482961	0.097284	-0.768859
C	-3.197249	-0.926806	-0.412526
C	-3.089475	1.223053	0.649589
C	-1.055122	0.065135	0.104223
C	-1.804752	-0.997481	-0.395942
C	-3.834929	0.183749	0.115890
C	-1.707960	1.168402	0.632217
C	-4.018343	-2.060421	-0.962714
C	-3.779104	2.386594	1.293721
C	1.100126	0.025542	-0.965133
C	4.652255	0.330413	0.243729
C	3.168748	0.320887	0.385202
C	5.381288	1.464247	0.573558
C	5.371287	-0.801518	-0.108298
C	6.758538	1.492664	0.551403
C	6.749696	-0.828820	-0.126002
C	7.434209	0.330692	0.206014
H	-1.106675	1.976280	1.028932
H	-4.914290	0.232691	0.117403
H	0.791853	0.268731	1.032221
H	3.018712	0.040688	-1.627090
H	7.290737	2.399949	0.802671
H	7.274375	-1.737329	-0.387942
H	8.515152	0.329136	0.196907

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	1.715980
F2	C20	1.333216
F3	C20	1.334721
F4	C20	1.336657
F5	C21	1.339761
F6	C21	1.335128
F7	C21	1.334774
F8	C25	1.335009
F9	C26	1.336391
O10	C22	1.213566
O11	C24	1.215884
N12	C16	1.401243
N12	H32	1.015459
N12	C22	1.351288
N13	C24	1.360940
N13	H33	1.013308
N13	C22	1.398536
C14	C18	1.385349
C14	C17	1.394388
C14	C20	1.503990
C15	C18	1.385889
C15	C19	1.382705
C15	C21	1.498106
C16	C17	1.393292
C16	C19	1.386425
C18	H31	1.080471
C19	H30	1.082402
C23	C24	1.490268
C23	C25	1.387752
C23	C26	1.386433
C25	C27	1.377721
C26	C28	1.378793
C27	C29	1.387805
C27	H34	1.081452
C28	H35	1.081337
C28	C29	1.386817
C29	H36	1.080982

Solvation input


CPCM Dielectric	-0.03892450Eh
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	-2133.12877092	Eh
Nuclear Repulsion	2999.65490593	Eh
Electronic Energy	-5132.78367685	Eh
One Electron Energy	-8909.39774097	Eh
Two Electron Energy	3776.61406412	Eh
Potential Energy	-4259.77940580	Eh
Kinetic Energy	2126.65063488	Eh
Virial Ratio	2.00304617
Dispersion correction	-0.017109313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.33997	-32.09817	3.24180
y	4.99551	-4.42198	0.57353
z	0.84273	-0.42350	0.41923
μ [Debye]			8.43553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2133.12877092	Eh
Final Single Point Energy	-2133.14588023
CPCM Dielectric	-0.0389245	Eh
Nuclear Repulsion	2999.65490593	Eh
Dispersion correction	-0.017109313	Eh

Report data

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