Bistrifluron_CONF1_water

Title:	Bistrifluron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344209
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_water
Cl	-0.717580	-2.364019	-0.325757
F	-3.343065	-3.310249	0.624245
F	-5.069544	-2.355782	-0.212630
F	-3.460668	-2.956658	-1.496723
F	-5.401791	2.285226	0.303022
F	-3.778747	3.239002	1.342152
F	-3.878329	3.327249	-0.801745
F	4.679613	-1.583614	1.679402
F	4.638469	1.662164	-1.681812
O	0.723509	2.544906	0.433523
O	2.547353	-1.095065	-0.189761
N	0.302607	0.327761	0.031497
N	2.469380	1.141674	0.221201
C	-3.090884	-1.086411	-0.122820
C	-3.276191	1.276249	0.149077
C	-1.084462	0.284559	0.027449
C	-1.706894	-0.963582	-0.124530
C	-3.883590	0.041999	0.016809
C	-1.897834	1.405917	0.156488
C	-3.742107	-2.431961	-0.299918
C	-4.092083	2.529468	0.251878
C	1.094862	1.405912	0.238229
C	4.602373	0.044260	0.004772
C	3.116598	-0.035006	-0.004576
C	5.340726	-0.789126	0.836705
C	5.320301	0.866646	-0.853300
C	6.718194	-0.803792	0.841013
C	6.697977	0.871684	-0.900438
C	7.388806	0.030596	-0.041508
H	-1.447196	2.380054	0.256583
H	-4.959460	-0.046935	0.016426
H	0.802514	-0.549776	-0.101201
H	3.032554	1.961504	0.413297
H	7.253985	-1.455939	1.517063
H	7.217182	1.516359	-1.596285
H	8.469600	0.024513	-0.059631

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	1.726400
F2	C20	1.335927
F3	C20	1.332483
F4	C20	1.336734
F5	C21	1.333269
F6	C21	1.338027
F7	C21	1.338756
F8	C25	1.333574
F9	C26	1.335730
O10	C22	1.213816
O11	C24	1.217398
N12	C16	1.387748
N12	C22	1.353815
N12	H32	1.018620
N13	H33	1.013009
N13	C22	1.399790
N13	C24	1.361779
C14	C17	1.389431
C14	C18	1.386069
C14	C20	1.505311
C15	C21	1.498935
C15	C19	1.384463
C15	C18	1.381956
C16	C19	1.391283
C16	C17	1.402988
C18	H31	1.079540
C19	H30	1.077978
C23	C26	1.388534
C23	C25	1.389896
C23	C24	1.487917
C25	C27	1.377553
C26	C28	1.378491
C27	C29	1.387360
C27	H34	1.081393
C28	C29	1.386519
C28	H35	1.081380
C29	H36	1.080963

Solvation input


CPCM Dielectric	-0.03153551Eh
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	-2133.13099240	Eh
Nuclear Repulsion	3001.42173315	Eh
Electronic Energy	-5134.55272554	Eh
One Electron Energy	-8912.70571233	Eh
Two Electron Energy	3778.15298679	Eh
Potential Energy	-4259.76677035	Eh
Kinetic Energy	2126.63577795	Eh
Virial Ratio	2.00305422
Dispersion correction	-0.016937939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.60302	-31.14717	3.45585
y	6.51782	-6.13657	0.38125
z	1.05730	-0.95159	0.10571
μ [Debye]			8.84146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2133.1309924	Eh
Final Single Point Energy	-2133.14793033
CPCM Dielectric	-0.03153551	Eh
Nuclear Repulsion	3001.42173315	Eh
Dispersion correction	-0.016937939	Eh

Report data

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