butafenacil_CONF743_water

Title:	butafenacil_CONF743_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364613
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_CONF743_water
Cl	3.442969	-3.746685	0.133149
F	-5.264703	2.203141	-1.507761
F	-6.362213	0.492157	-0.823679
F	-5.570063	1.919123	0.588856
O	3.375527	0.044413	-0.757329
O	2.727614	2.165727	0.644919
O	-2.338825	-1.667048	1.686528
O	-1.065671	-0.053174	-2.351594
O	4.852480	2.470146	1.274959
O	3.718546	-0.677721	1.337955
N	-1.720903	-0.905256	-0.351224
N	-3.825888	-0.373525	0.557576
C	4.365076	1.094130	-0.656200
C	-0.483869	-1.608995	-0.230299
C	-4.032498	0.483622	-0.493938
C	-2.614012	-1.019158	0.700178
C	4.179917	1.929422	-1.918044
C	5.774250	0.535487	-0.589281
C	1.896148	-1.536497	0.064941
C	0.677672	-0.883972	-0.046809
C	-1.905309	-0.105186	-1.473402
C	-3.137384	0.637857	-1.480909
C	4.028345	1.970815	0.552759
C	-0.441052	-2.990187	-0.325979
C	3.109666	-0.703994	0.299706
C	1.932327	-2.921938	-0.000946
C	-4.797576	-0.596767	1.634692
C	0.771450	-3.650374	-0.206322
C	-5.320867	1.281742	-0.553531
C	2.209927	2.952630	1.717193
C	0.740892	3.121500	1.537694
C	0.018757	2.802917	0.470399
H	4.842009	2.793819	-1.889142
H	4.440623	1.338039	-2.795769
H	3.155903	2.284872	-2.028468
H	6.494523	1.346292	-0.687467
H	5.987545	0.003527	0.334459
H	5.933317	-0.143428	-1.426949
H	0.634105	0.193922	0.031459
H	-3.303058	1.309254	-2.307815
H	-1.344245	-3.561157	-0.494865
H	-4.680385	0.134069	2.432166
H	-5.810421	-0.574785	1.249870
H	-4.641251	-1.588993	2.042536
H	0.807443	-4.728280	-0.279857
H	2.699817	3.930266	1.746314
H	2.417589	2.457519	2.669596
H	0.252820	3.564837	2.399010
H	-1.050278	2.970207	0.465163
H	0.438417	2.370983	-0.429590

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	1.726334
F2	C29	1.327662
F3	C29	1.334476
F4	C29	1.331691
O5	C13	1.446147
O5	C25	1.322164
O6	C30	1.427231
O6	C23	1.318478
O7	C16	1.211766
O8	C21	1.216108
O9	C23	1.204202
O10	C25	1.203905
N11	C21	1.390468
N11	C14	1.428329
N11	C16	1.384219
N12	C16	1.380515
N12	C27	1.467717
N12	C15	1.372250
C13	C18	1.517344
C13	C17	1.524548
C13	C23	1.530865
C14	C20	1.381486
C14	C24	1.385164
C15	C22	1.341316
C15	C29	1.516721
C17	H34	1.090001
C17	H33	1.089212
C17	H35	1.089561
C18	H38	1.089915
C18	H37	1.087093
C18	H36	1.088962
C19	C20	1.386709
C19	C26	1.387479
C19	C25	1.490235
C20	H39	1.081610
C21	C22	1.438811
C22	H40	1.077959
C24	H41	1.081798
C24	C28	1.385758
C26	C28	1.385797
C27	H42	1.088035
C27	H44	1.084106
C27	H43	1.083709
C28	H45	1.081011
C30	H47	1.093311
C30	C31	1.489564
C30	H46	1.093898
C31	C32	1.327438
C31	H48	1.084724
C32	H50	1.082895
C32	H49	1.082058

Solvation input


CPCM Dielectric	-0.05835819Eh
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	-2093.80472703	Eh
Nuclear Repulsion	3611.08363188	Eh
Electronic Energy	-5704.88835891	Eh
One Electron Energy	-10058.97908957	Eh
Two Electron Energy	4354.09073066	Eh
Potential Energy	-4180.59883265	Eh
Kinetic Energy	2086.79410562	Eh
Virial Ratio	2.00335952
Dispersion correction	-0.030267261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.67897	-30.99427	-3.31530
y	14.08583	-13.37299	0.71284
z	2.62286	-3.30031	-0.67745
μ [Debye]			8.78974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80472703	Eh
Final Single Point Energy	-2093.83499429
CPCM Dielectric	-0.05835819	Eh
Nuclear Repulsion	3611.08363188	Eh
Dispersion correction	-0.030267261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License