butafenacil_CONF98_water

Title:	butafenacil_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364582
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF98_water
Cl	3.390171	-3.545324	0.548206
F	-6.309385	0.784212	0.165673
F	-5.439547	2.300288	-1.102167
F	-6.183412	0.483179	-1.951485
O	2.977214	0.355077	-1.162405
O	2.625688	2.078896	0.762960
O	-1.511733	0.332974	1.540847
O	-2.089867	-2.089090	-2.239164
O	4.811621	2.569988	0.809172
O	3.986965	-0.608943	0.585866
N	-1.811094	-0.879283	-0.339856
N	-3.402305	0.715603	0.332586
C	3.866318	1.493854	-1.144737
C	-0.550716	-1.510576	-0.111994
C	-4.183340	0.335006	-0.731538
C	-2.203405	0.077632	0.578466
C	3.247568	2.497326	-2.110240
C	5.267865	1.121259	-1.591063
C	1.852467	-1.390672	-0.102783
C	0.613432	-0.799850	-0.331142
C	-2.529752	-1.259883	-1.466399
C	-3.802351	-0.604032	-1.609358
C	3.847769	2.095757	0.264300
C	-0.501915	-2.826368	0.313223
C	3.065388	-0.539395	-0.187396
C	1.894251	-2.721769	0.313937
C	-3.767458	1.812806	1.236496
C	0.724491	-3.438166	0.508434
C	-5.540382	0.986282	-0.904776
C	2.410575	2.426778	2.147776
C	2.752164	1.265336	3.024580
C	1.835787	0.416738	3.473884
H	3.277240	2.103698	-3.126289
H	2.213470	2.726707	-1.856110
H	3.818677	3.424761	-2.094829
H	5.868569	2.022007	-1.709125
H	5.781435	0.459789	-0.897691
H	5.218440	0.633215	-2.564409
H	0.554878	0.229350	-0.658322
H	-4.420757	-0.902390	-2.440559
H	-1.412132	-3.383792	0.490577
H	-2.987235	1.924920	1.977130
H	-3.843802	2.749398	0.692942
H	-4.692520	1.600254	1.762940
H	0.765442	-4.472531	0.819708
H	1.349705	2.662082	2.206941
H	2.978371	3.321080	2.405999
H	3.799056	1.113472	3.264730
H	2.106371	-0.432236	4.088474
H	0.783540	0.536602	3.243547

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	C26	1.723630
F2	C29	1.333439
F3	C29	1.332570
F4	C29	1.327479
O5	C25	1.326083
O5	C13	1.444864
O6	C30	1.443957
O6	C23	1.320011
O7	C16	1.212348
O8	C21	1.215833
O9	C23	1.204488
O10	C25	1.205021
N11	C14	1.427937
N11	C21	1.389397
N11	C16	1.383080
N12	C15	1.373765
N12	C27	1.467734
N12	C16	1.380154
C13	C23	1.532324
C13	C17	1.523812
C13	C18	1.517356
C14	C24	1.383654
C14	C20	1.381448
C15	C29	1.515168
C15	C22	1.340714
C17	H33	1.090036
C17	H34	1.089292
C17	H35	1.089284
C18	H38	1.089969
C18	H37	1.087226
C18	H36	1.089096
C19	C26	1.395428
C19	C25	1.484254
C19	C20	1.391555
C20	H39	1.081540
C21	C22	1.438779
C22	H40	1.078118
C24	C28	1.384368
C24	H41	1.081975
C26	C28	1.385421
C27	H43	1.085580
C27	H42	1.081599
C27	H44	1.085385
C28	H45	1.080962
C30	H46	1.088262
C30	C31	1.494796
C30	H47	1.090343
C31	C32	1.327305
C31	H48	1.084766
C32	H49	1.082448
C32	H50	1.083811

Solvation input


CPCM Dielectric	-0.05613337Eh
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	-2093.80256925	Eh
Nuclear Repulsion	3618.49967574	Eh
Electronic Energy	-5712.30224500	Eh
One Electron Energy	-10074.34492964	Eh
Two Electron Energy	4362.04268465	Eh
Potential Energy	-4180.62849533	Eh
Kinetic Energy	2086.82592608	Eh
Virial Ratio	2.00334318
Dispersion correction	-0.030144654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.03865	-35.51074	-3.47209
y	17.02335	-15.58418	1.43917
z	7.37340	-7.58757	-0.21417
μ [Debye]			9.56895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80256925	Eh
Final Single Point Energy	-2093.83271391
CPCM Dielectric	-0.05613337	Eh
Nuclear Repulsion	3618.49967574	Eh
Dispersion correction	-0.030144654	Eh

Report data

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