butafenacil_CONF802_water

Title:	butafenacil_CONF802_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364598
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_CONF802_water
Cl	3.525390	-3.482968	-1.502649
F	-4.810571	2.508154	0.937019
F	-5.717520	1.747413	-0.848690
F	-6.023387	0.722297	1.006988
O	3.315542	-0.444797	0.975719
O	2.428575	1.972053	0.611659
O	-1.587246	-1.428688	1.754620
O	-1.778588	-0.422757	-2.654016
O	4.498811	2.756947	0.271166
O	3.804653	-0.186789	-1.198058
N	-1.699156	-0.939681	-0.446386
N	-3.248362	-0.034431	1.072979
C	4.184600	0.633558	1.397183
C	-0.454833	-1.608790	-0.648954
C	-3.894120	0.549910	0.012242
C	-2.147781	-0.837554	0.856965
C	5.650634	0.316881	1.170061
C	3.901843	0.805153	2.884895
C	1.939162	-1.508912	-0.569918
C	0.703450	-0.939931	-0.303118
C	-2.274584	-0.320155	-1.548232
C	-3.469407	0.424643	-1.253647
C	3.742946	1.908940	0.671263
C	-0.400129	-2.865008	-1.225634
C	3.141132	-0.666901	-0.315513
C	1.993772	-2.760896	-1.167223
C	-3.688176	0.087327	2.467949
C	0.831887	-3.448929	-1.477816
C	-5.124820	1.387500	0.283132
C	1.778475	3.070486	-0.058459
C	0.340581	3.013331	0.332739
C	-0.636800	2.696041	-0.506925
H	5.935072	0.293441	0.121461
H	6.265984	1.062863	1.671009
H	5.884509	-0.649489	1.616298
H	4.463485	1.655038	3.270503
H	2.844667	0.972128	3.086123
H	4.224407	-0.082640	3.428662
H	0.639143	0.044785	0.141682
H	-3.976998	0.893940	-2.080848
H	-1.307094	-3.393560	-1.486184
H	-2.830334	-0.043506	3.116079
H	-4.080606	1.076284	2.669277
H	-4.430875	-0.668422	2.712784
H	0.881558	-4.431553	-1.925521
H	1.908071	2.956757	-1.136045
H	2.230516	4.013675	0.253917
H	0.111554	3.256201	1.365349
H	-1.671371	2.689466	-0.188488
H	-0.442885	2.445914	-1.543572

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	1.726196
F2	C29	1.334985
F3	C29	1.327348
F4	C29	1.331873
O5	C25	1.321752
O5	C13	1.447668
O6	C23	1.317235
O6	C30	1.441611
O7	C16	1.212198
O8	C21	1.216264
O9	C23	1.204378
O10	C25	1.204016
N11	C16	1.382179
N11	C21	1.388882
N11	C14	1.427263
N12	C16	1.379474
N12	C27	1.467720
N12	C15	1.372451
C13	C17	1.516946
C13	C23	1.532520
C13	C18	1.524035
C14	C24	1.383342
C14	C20	1.381519
C15	C22	1.341100
C15	C29	1.513130
C17	H34	1.089079
C17	H33	1.086746
C17	H35	1.089815
C18	H37	1.089034
C18	H36	1.089238
C18	H38	1.089911
C19	C25	1.489442
C19	C26	1.388243
C19	C20	1.386328
C20	H39	1.082427
C21	C22	1.438439
C22	H40	1.078031
C24	H41	1.081591
C24	C28	1.386515
C26	C28	1.385581
C27	H44	1.087521
C27	H42	1.083089
C27	H43	1.082853
C28	H45	1.080952
C30	H47	1.091570
C30	H46	1.091293
C30	C31	1.491255
C31	H48	1.085229
C31	C32	1.327020
C32	H49	1.082489
C32	H50	1.083884

Solvation input


CPCM Dielectric	-0.05935473Eh
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	-2093.80369991	Eh
Nuclear Repulsion	3654.28223783	Eh
Electronic Energy	-5748.08593774	Eh
One Electron Energy	-10144.86876064	Eh
Two Electron Energy	4396.78282290	Eh
Potential Energy	-4180.63481001	Eh
Kinetic Energy	2086.83111010	Eh
Virial Ratio	2.00334123
Dispersion correction	-0.031660996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.28888	-29.41326	-3.12438
y	11.30418	-10.90071	0.40347
z	15.16878	-12.68706	2.48172
μ [Debye]			10.19367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80369991	Eh
Final Single Point Energy	-2093.83536091
CPCM Dielectric	-0.05935473	Eh
Nuclear Repulsion	3654.28223783	Eh
Dispersion correction	-0.031660996	Eh

Report data

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