butafenacil_CONF309_water

Title:	butafenacil_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364711
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_CONF309_water
Cl	3.102465	-3.034355	0.370355
F	-7.006195	0.308278	0.158217
F	-6.201877	2.131367	-0.678879
F	-6.705919	0.489674	-1.955890
O	2.205164	1.201757	-0.025482
O	4.325908	1.315331	1.575878
O	-2.345186	-0.186766	1.843705
O	-2.306613	-1.458057	-2.498057
O	5.567708	2.189025	-0.068327
O	3.612441	-0.368625	-0.757885
N	-2.319139	-0.787318	-0.333393
N	-4.144395	0.379369	0.576330
C	3.161606	2.257982	-0.247017
C	-1.004604	-1.315422	-0.157367
C	-4.788186	0.244896	-0.628102
C	-2.905311	-0.197127	0.768667
C	2.591488	3.467319	0.485551
C	3.313443	2.555382	-1.728459
C	1.380689	-0.968215	-0.155556
C	0.083266	-0.476708	-0.290729
C	-2.900858	-0.914760	-1.586993
C	-4.227081	-0.365080	-1.682923
C	4.498012	1.892851	0.400746
C	-0.829226	-2.658393	0.124334
C	2.526431	-0.041868	-0.350171
C	1.548853	-2.325732	0.129525
C	-4.723881	1.022282	1.761218
C	0.450738	-3.160440	0.272702
C	-6.189716	0.800517	-0.773533
C	5.496378	0.900153	2.306126
C	6.064138	-0.357613	1.738904
C	7.326023	-0.478722	1.349622
H	3.285787	4.303597	0.414170
H	1.651947	3.771724	0.024067
H	2.410725	3.260411	1.539663
H	3.777056	1.745308	-2.287122
H	2.332580	2.756656	-2.158535
H	3.918526	3.449819	-1.866188
H	-0.081637	0.567352	-0.519227
H	-4.736691	-0.464615	-2.627520
H	-1.681170	-3.316095	0.231978
H	-3.929742	1.497981	2.325192
H	-5.418087	1.804614	1.486155
H	-5.222038	0.293238	2.396698
H	0.592705	-4.206793	0.503369
H	5.131173	0.736175	3.319405
H	6.235817	1.701709	2.336863
H	5.391096	-1.207358	1.684719
H	7.713890	-1.419131	0.980685
H	8.019961	0.352542	1.392229

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	1.724487
F2	C29	1.333077
F3	C29	1.334267
F4	C29	1.327048
O5	C25	1.324854
O5	C13	1.442037
O6	C30	1.440706
O6	C23	1.320638
O7	C16	1.212252
O8	C21	1.215869
O9	C23	1.204989
O10	C25	1.205163
N11	C16	1.380746
N11	C14	1.427544
N11	C21	1.387859
N12	C16	1.380098
N12	C27	1.467345
N12	C15	1.372300
C13	C18	1.518608
C13	C17	1.524528
C13	C23	1.529346
C14	C24	1.383360
C14	C20	1.380104
C15	C29	1.514646
C15	C22	1.341476
C17	H33	1.089269
C17	H34	1.090123
C17	H35	1.089329
C18	H38	1.088629
C18	H36	1.087778
C18	H37	1.089756
C19	C26	1.397284
C19	C20	1.393972
C19	C25	1.486176
C20	H39	1.081418
C21	C22	1.438825
C22	H40	1.077902
C24	C28	1.382885
C24	H41	1.081650
C26	C28	1.386757
C27	H42	1.083980
C27	H43	1.081492
C27	H44	1.087888
C28	H45	1.080841
C30	H47	1.090966
C30	C31	1.492001
C30	H46	1.089494
C31	H48	1.085352
C31	C32	1.326108
C32	H50	1.083681
C32	H49	1.082093

Solvation input


CPCM Dielectric	-0.06108545Eh
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	-2093.80660345	Eh
Nuclear Repulsion	3512.23639560	Eh
Electronic Energy	-5606.04299905	Eh
One Electron Energy	-9861.99599867	Eh
Two Electron Energy	4255.95299961	Eh
Potential Energy	-4180.62495633	Eh
Kinetic Energy	2086.81835287	Eh
Virial Ratio	2.00334876
Dispersion correction	-0.027799392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.57799	-45.93004	-3.35205
y	16.06353	-14.82401	1.23952
z	10.38996	-8.71814	1.67182
μ [Debye]			10.02888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80660345	Eh
Final Single Point Energy	-2093.83440284
CPCM Dielectric	-0.06108545	Eh
Nuclear Repulsion	3512.2363956	Eh
Dispersion correction	-0.027799392	Eh

Report data

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