butafenacil_CONF269_water

Title:	butafenacil_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364719
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_CONF269_water
Cl	3.272679	-2.131324	0.491952
F	-6.952025	1.007566	0.022370
F	-6.745800	0.576920	-2.064556
F	-7.237625	-1.004953	-0.705903
O	3.306352	0.448124	-0.877164
O	4.600176	1.135523	1.291321
O	-2.768787	-0.933975	1.909777
O	-2.032591	-0.437187	-2.528123
O	5.416116	3.009805	0.373079
O	2.003223	1.891497	0.231154
N	-2.410780	-0.710132	-0.309150
N	-4.575444	-0.529178	0.589698
C	4.383788	1.384479	-1.055202
C	-1.034275	-1.030207	-0.109322
C	-5.031422	-0.191149	-0.660150
C	-3.227295	-0.732452	0.805954
C	4.005891	2.482614	-2.036506
C	5.536333	0.550012	-1.608520
C	1.272658	-0.345476	-0.060491
C	-0.078839	-0.036951	-0.186230
C	-2.823518	-0.426333	-1.604683
C	-4.224966	-0.127996	-1.730040
C	4.837424	1.956454	0.287035
C	-0.664372	-2.343547	0.125772
C	2.226698	0.787551	-0.202407
C	1.636461	-1.667166	0.201488
C	-5.433929	-0.606351	1.777330
C	0.670497	-2.657338	0.300820
C	-6.506601	0.102452	-0.848223
C	5.053844	1.464870	2.604050
C	6.240352	0.654403	2.996339
C	6.825134	-0.294822	2.278481
H	4.887112	3.066182	-2.298050
H	3.631548	2.030636	-2.954883
H	3.250928	3.164350	-1.651458
H	6.420875	1.172775	-1.731880
H	5.788940	-0.282457	-0.952284
H	5.267751	0.151227	-2.586923
H	-0.377948	0.987093	-0.368370
H	-4.588724	0.132595	-2.710672
H	-1.410559	-3.125333	0.179734
H	-5.565262	0.371802	2.232855
H	-6.396520	-1.038616	1.533896
H	-4.971410	-1.266592	2.500088
H	0.958749	-3.677554	0.511674
H	4.218961	1.253414	3.274986
H	5.271515	2.530199	2.694123
H	6.612354	0.887503	3.988912
H	7.675632	-0.833677	2.673326
H	6.493438	-0.579194	1.287752

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	1.725405
F2	C29	1.332504
F3	C29	1.327329
F4	C29	1.334540
O5	C25	1.317634
O5	C13	1.438515
O6	C30	1.427425
O6	C23	1.318637
O7	C16	1.212133
O8	C21	1.215905
O9	C23	1.204922
O10	C25	1.206902
N11	C14	1.427286
N11	C16	1.382263
N11	C21	1.388993
N12	C15	1.372698
N12	C16	1.380432
N12	C27	1.467454
C13	C17	1.520416
C13	C23	1.527921
C13	C18	1.526714
C14	C24	1.384543
C14	C20	1.380337
C15	C22	1.341277
C15	C29	1.515825
C17	H33	1.088810
C17	H35	1.087656
C17	H34	1.089878
C18	H36	1.088791
C18	H38	1.090155
C18	H37	1.089707
C19	C26	1.395654
C19	C20	1.391956
C19	C25	1.487979
C20	H39	1.082270
C21	C22	1.438324
C22	H40	1.077899
C24	C28	1.382383
C24	H41	1.082080
C26	C28	1.386865
C27	H44	1.082692
C27	H43	1.082910
C27	H42	1.086984
C28	H45	1.080921
C30	H47	1.091064
C30	H46	1.091741
C30	C31	1.489479
C31	H48	1.085321
C31	C32	1.326016
C32	H50	1.082790
C32	H49	1.081487

Solvation input


CPCM Dielectric	-0.05672024Eh
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	-2093.80397518	Eh
Nuclear Repulsion	3495.51709430	Eh
Electronic Energy	-5589.32106948	Eh
One Electron Energy	-9828.47500845	Eh
Two Electron Energy	4239.15393897	Eh
Potential Energy	-4180.62066385	Eh
Kinetic Energy	2086.81668867	Eh
Virial Ratio	2.00334830
Dispersion correction	-0.028338104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.25160	-52.20033	-1.94872
y	7.24923	-8.91139	-1.66217
z	7.26202	-6.75474	0.50728
μ [Debye]			6.63679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80397518	Eh
Final Single Point Energy	-2093.83231329
CPCM Dielectric	-0.05672024	Eh
Nuclear Repulsion	3495.5170943	Eh
Dispersion correction	-0.028338104	Eh

Report data

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