butafenacil_CONF585_water

Title:	butafenacil_CONF585_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364658
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_CONF585_water
Cl	3.403557	-3.169492	-0.556466
F	-6.906085	-0.380346	-0.009869
F	-6.117160	1.558866	0.516599
F	-6.350781	1.009646	-1.539448
O	3.821015	-0.391947	0.088126
O	3.764456	1.847679	1.517396
O	-2.122322	-1.048633	1.892168
O	-1.994210	-0.818260	-2.621916
O	5.052662	2.890828	0.010986
O	2.534277	1.026414	-1.055158
N	-2.074266	-0.951984	-0.361471
N	-4.021195	-0.388265	0.827928
C	4.966055	0.482408	0.013516
C	-0.740582	-1.462773	-0.346150
C	-4.600962	-0.017456	-0.360320
C	-2.706092	-0.807011	0.857717
C	5.552637	0.490174	-1.387579
C	5.967748	-0.089582	1.009773
C	1.636601	-1.074468	-0.441049
C	0.328360	-0.593794	-0.414230
C	-2.628318	-0.651192	-1.598127
C	-3.968743	-0.131320	-1.537970
C	4.582970	1.886092	0.481682
C	-0.531437	-2.830711	-0.311907
C	2.704745	-0.041820	-0.516340
C	1.838366	-2.456474	-0.423200
C	-4.693609	-0.304482	2.129298
C	0.758610	-3.325410	-0.356313
C	-6.007445	0.547283	-0.343738
C	3.312464	3.096173	2.076140
C	2.255928	3.719380	1.226868
C	2.345372	4.950708	0.742733
H	6.514359	1.000577	-1.383470
H	5.728677	-0.535913	-1.709786
H	4.915258	0.978759	-2.121417
H	6.850227	0.547578	1.051133
H	5.551231	-0.163803	2.013626
H	6.285687	-1.081985	0.690123
H	0.150640	0.473238	-0.437832
H	-4.428222	0.158157	-2.469228
H	-1.368508	-3.514276	-0.264131
H	-4.561822	0.676053	2.580245
H	-5.747582	-0.533991	2.037225
H	-4.270825	-1.052675	2.789044
H	0.922814	-4.393726	-0.351400
H	4.153822	3.771475	2.237451
H	2.909157	2.818944	3.049580
H	1.368490	3.121910	1.043408
H	1.540833	5.390084	0.167609
H	3.216865	5.570906	0.915964

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	1.725102
F2	C29	1.333986
F3	C29	1.332485
F4	C29	1.327171
O5	C13	1.442630
O5	C25	1.316825
O6	C30	1.440565
O6	C23	1.320661
O7	C16	1.212129
O8	C21	1.215791
O9	C23	1.204848
O10	C25	1.208515
N11	C14	1.428234
N11	C21	1.388081
N11	C16	1.380812
N12	C27	1.467216
N12	C15	1.373158
N12	C16	1.380482
C13	C18	1.524168
C13	C17	1.518949
C13	C23	1.528484
C14	C24	1.384257
C14	C20	1.379274
C15	C29	1.515717
C15	C22	1.341464
C17	H35	1.087881
C17	H34	1.089799
C17	H33	1.088778
C18	H36	1.089244
C18	H38	1.090011
C18	H37	1.089365
C19	C25	1.487603
C19	C26	1.396771
C19	C20	1.394009
C20	H39	1.081988
C21	C22	1.438967
C22	H40	1.078035
C24	H41	1.081772
C24	C28	1.382360
C26	C28	1.387587
C27	H43	1.082595
C27	H42	1.087276
C27	H44	1.083422
C28	H45	1.080873
C30	H46	1.090842
C30	C31	1.491951
C30	H47	1.089540
C31	C32	1.326105
C31	H48	1.085437
C32	H49	1.082175
C32	H50	1.083584

Solvation input


CPCM Dielectric	-0.06009122Eh
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	-2093.80569471	Eh
Nuclear Repulsion	3516.27302883	Eh
Electronic Energy	-5610.07872354	Eh
One Electron Energy	-9870.24867064	Eh
Two Electron Energy	4260.16994710	Eh
Potential Energy	-4180.62317514	Eh
Kinetic Energy	2086.81748043	Eh
Virial Ratio	2.00334874
Dispersion correction	-0.027847495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.44175	-43.46673	-2.02499
y	14.77919	-15.79677	-1.01758
z	11.46415	-9.31781	2.14634
μ [Debye]			7.93385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80569471	Eh
Final Single Point Energy	-2093.83354221
CPCM Dielectric	-0.06009122	Eh
Nuclear Repulsion	3516.27302883	Eh
Dispersion correction	-0.027847495	Eh

Report data

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