butafenacil_CONF179_water

Title:	butafenacil_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364743
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_CONF179_water
Cl	3.268028	-2.868526	0.419308
F	-6.773462	-0.014680	-1.804079
F	-6.867833	0.276077	0.313659
F	-6.239808	1.889028	-0.979491
O	2.402561	1.262614	-0.308381
O	4.551449	1.207064	1.197904
O	-2.080636	0.243481	1.628028
O	-2.294456	-1.776233	-2.414770
O	5.796843	2.204494	-0.366362
O	3.717913	-0.367921	-1.086730
N	-2.184538	-0.738791	-0.402656
N	-3.995772	0.505446	0.432454
C	3.393644	2.278930	-0.557442
C	-0.857281	-1.230851	-0.211241
C	-4.725821	0.115375	-0.662803
C	-2.718502	0.018608	0.622309
C	2.884196	3.514260	0.177226
C	3.537029	2.560465	-2.043296
C	1.524622	-0.889530	-0.304441
C	0.225086	-0.412352	-0.466038
C	-2.850007	-1.108493	-1.563813
C	-4.212484	-0.649961	-1.637870
C	4.725075	1.873464	0.074651
C	-0.670628	-2.531289	0.224573
C	2.672631	0.002315	-0.615742
C	1.703930	-2.204236	0.131010
C	-4.514186	1.355854	1.509700
C	0.612314	-3.015517	0.399695
C	-6.166126	0.571559	-0.780062
C	5.701372	0.746013	1.905690
C	5.273033	-0.185482	2.984427
C	4.040501	-0.610816	3.227619
H	3.607554	4.323348	0.086788
H	1.947332	3.850931	-0.266763
H	2.717882	3.319483	1.236259
H	4.169358	3.433430	-2.195421
H	3.967541	1.730769	-2.599528
H	2.558130	2.789927	-2.463489
H	0.055919	0.599339	-0.809625
H	-4.788642	-0.949094	-2.498581
H	-1.519201	-3.168860	0.433429
H	-4.988056	0.761199	2.287582
H	-3.689650	1.908665	1.944264
H	-5.210808	2.091194	1.127995
H	0.761733	-4.026590	0.751125
H	6.243905	1.596521	2.328142
H	6.386437	0.232983	1.224438
H	6.094352	-0.536209	3.600285
H	3.852440	-1.299903	4.040097
H	3.176960	-0.298599	2.654974

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	1.723601
F2	C29	1.327081
F3	C29	1.332639
F4	C29	1.334513
O5	C25	1.325052
O5	C13	1.441241
O6	C30	1.426833
O6	C23	1.317548
O7	C16	1.211987
O8	C21	1.215994
O9	C23	1.205305
O10	C25	1.204790
N11	C21	1.388457
N11	C14	1.428417
N11	C16	1.381783
N12	C16	1.380027
N12	C15	1.372849
N12	C27	1.467108
C13	C18	1.519073
C13	C17	1.524898
C13	C23	1.528611
C14	C24	1.384165
C14	C20	1.380717
C15	C29	1.515365
C15	C22	1.341644
C17	H33	1.089059
C17	H34	1.090040
C17	H35	1.089564
C18	H36	1.088600
C18	H37	1.087718
C18	H38	1.089706
C19	C26	1.396503
C19	C20	1.393774
C19	C25	1.486681
C20	H39	1.081752
C21	C22	1.439472
C22	H40	1.078083
C24	C28	1.382420
C24	H41	1.081755
C26	C28	1.386360
C27	H43	1.083654
C27	H44	1.082454
C27	H42	1.087781
C28	H45	1.080786
C30	H46	1.093696
C30	C31	1.488231
C30	H47	1.093900
C31	C32	1.326343
C31	H48	1.084830
C32	H50	1.082176
C32	H49	1.081817

Solvation input


CPCM Dielectric	-0.05971769Eh
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	-2093.80713227	Eh
Nuclear Repulsion	3538.30598755	Eh
Electronic Energy	-5632.11311982	Eh
One Electron Energy	-9913.82790697	Eh
Two Electron Energy	4281.71478715	Eh
Potential Energy	-4180.61085271	Eh
Kinetic Energy	2086.80372044	Eh
Virial Ratio	2.00335605
Dispersion correction	-0.028691296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.34358	-41.55448	-3.21090
y	17.26816	-15.93070	1.33746
z	12.27484	-10.64918	1.62565
μ [Debye]			9.75912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80713227	Eh
Final Single Point Energy	-2093.83582356
CPCM Dielectric	-0.05971769	Eh
Nuclear Repulsion	3538.30598755	Eh
Dispersion correction	-0.028691296	Eh

Report data

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