butafenacil_CONF613_octanol

Title:	butafenacil_CONF613_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364848
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_CONF613_octanol
Cl	3.262182	-3.118845	-0.526160
F	-6.500067	1.205213	-1.226257
F	-7.122765	-0.538583	-0.153700
F	-6.368993	1.180089	0.912145
O	3.531300	-0.216577	-0.195264
O	4.731080	2.733199	1.269383
O	-2.679145	-2.318322	1.430619
O	-1.860895	0.210361	-2.227355
O	3.277210	2.508268	-0.416029
O	2.261181	0.440074	1.522448
N	-2.269258	-1.031363	-0.376504
N	-4.371295	-0.996769	0.678315
C	4.634079	0.619681	0.202223
C	-0.930518	-1.526876	-0.407737
C	-4.799792	-0.107403	-0.276126
C	-3.085901	-1.504448	0.633334
C	5.592678	0.586677	-0.982691
C	5.307796	0.068619	1.448885
C	1.412989	-1.184147	0.024374
C	0.093605	-0.744955	0.087266
C	-2.645195	-0.134378	-1.369246
C	-4.007965	0.324415	-1.268815
C	4.109046	2.053120	0.323125
C	-0.663772	-2.772236	-0.949534
C	2.443507	-0.247159	0.549191
C	1.671957	-2.448366	-0.503726
C	-5.238964	-1.532932	1.731306
C	0.637503	-3.239554	-0.980784
C	-6.212660	0.434775	-0.184344
C	4.398721	4.111095	1.438577
C	5.111420	5.016761	0.492162
C	6.039078	4.677111	-0.391656
H	5.112280	0.926452	-1.900260
H	6.451456	1.228343	-0.787684
H	5.961612	-0.427708	-1.137307
H	4.696813	0.149354	2.345362
H	5.547785	-0.983022	1.289409
H	6.246356	0.589560	1.632592
H	-0.127713	0.226807	0.509884
H	-4.346003	1.028083	-2.012622
H	-1.464893	-3.385344	-1.340902
H	-5.859714	-0.756523	2.163303
H	-5.858739	-2.343237	1.352374
H	-4.618222	-1.919649	2.530198
H	0.846102	-4.222932	-1.378725
H	4.684908	4.349925	2.464626
H	3.318206	4.258924	1.369755
H	4.816531	6.057254	0.588648
H	6.496326	5.428695	-1.021808
H	6.384775	3.660303	-0.533224

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	1.725938
F2	C29	1.327313
F3	C29	1.332913
F4	C29	1.334999
O5	C25	1.318500
O5	C13	1.439946
O6	C30	1.427476
O6	C23	1.320923
O7	C16	1.209754
O8	C21	1.212569
O9	C23	1.202273
O10	C25	1.205305
N11	C14	1.427842
N11	C16	1.382204
N11	C21	1.389765
N12	C15	1.373149
N12	C16	1.382751
N12	C27	1.465984
C13	C17	1.524474
C13	C18	1.520437
C13	C23	1.531347
C14	C24	1.384059
C14	C20	1.380310
C15	C29	1.516106
C15	C22	1.341226
C17	H34	1.089616
C17	H33	1.090029
C17	H35	1.090411
C18	H38	1.089047
C18	H37	1.090402
C18	H36	1.087883
C19	C26	1.394347
C19	C20	1.391984
C19	C25	1.488404
C20	H39	1.082547
C21	C22	1.441430
C22	H40	1.078270
C24	C28	1.382996
C24	H41	1.082065
C26	C28	1.386960
C27	H44	1.083097
C27	H43	1.088258
C27	H42	1.083865
C28	H45	1.081158
C30	C31	1.491265
C30	H46	1.091659
C30	H47	1.092750
C31	H48	1.085769
C31	C32	1.325536
C32	H49	1.082149
C32	H50	1.083257

Solvation input


CPCM Dielectric	-0.04891994Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81539050	Eh
Nuclear Repulsion	3465.53341438	Eh
Electronic Energy	-5559.34880488	Eh
One Electron Energy	-9769.18645754	Eh
Two Electron Energy	4209.83765266	Eh
Potential Energy	-4180.63339804	Eh
Kinetic Energy	2086.81800754	Eh
Virial Ratio	2.00335314
Dispersion correction	-0.027501775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.26990	-50.95430	-0.68440
y	15.70555	-16.01235	-0.30681
z	6.90555	-6.14047	0.76508
μ [Debye]			2.72325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8153905	Eh
Final Single Point Energy	-2093.84289228
CPCM Dielectric	-0.04891994	Eh
Nuclear Repulsion	3465.53341438	Eh
Dispersion correction	-0.027501775	Eh

Report data

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