butafenacil_CONF19_water

Title:	butafenacil_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364738
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_CONF19_water
Cl	3.442302	-3.220734	-0.430285
F	-6.708484	-0.076026	-0.663636
F	-6.212760	1.154057	1.041138
F	-5.940839	1.907498	-0.940856
O	3.994061	-0.497926	0.261519
O	3.897513	1.915125	-0.774068
O	-2.453775	-2.117894	1.407444
O	-1.346231	0.747536	-1.915738
O	4.839876	2.780952	1.071044
O	2.532201	0.605988	1.528457
N	-1.925911	-0.742118	-0.305205
N	-4.101293	-0.786176	0.588908
C	5.057084	0.416441	0.612247
C	-0.619532	-1.317142	-0.335860
C	-4.423566	0.269971	-0.225309
C	-2.809149	-1.267867	0.620476
C	6.188504	0.101509	-0.358406
C	5.516844	0.210633	2.043884
C	1.733034	-1.161394	0.180349
C	0.441669	-0.635940	0.220440
C	-2.197186	0.317477	-1.160100
C	-3.538954	0.828677	-1.065647
C	4.570315	1.846765	0.360466
C	-0.423289	-2.550817	-0.932572
C	2.788668	-0.278808	0.744791
C	1.916852	-2.418241	-0.400312
C	-5.021785	-1.396457	1.556926
C	0.842537	-3.105184	-0.947942
C	-5.835969	0.818186	-0.191541
C	3.142941	3.096114	-1.114241
C	1.691932	2.775126	-0.986369
C	0.861273	3.434981	-0.190640
H	6.557918	-0.908474	-0.181926
H	5.875292	0.180299	-1.398164
H	7.014649	0.792476	-0.195526
H	6.408272	0.806755	2.233102
H	4.768344	0.479275	2.785161
H	5.788233	-0.834707	2.188023
H	0.272444	0.327947	0.681391
H	-3.797468	1.657601	-1.704385
H	-1.249995	-3.088080	-1.377880
H	-6.043370	-1.365329	1.202565
H	-4.765739	-2.443244	1.669885
H	-4.949600	-0.907162	2.525620
H	0.993430	-4.078915	-1.391787
H	3.406019	3.324442	-2.147232
H	3.428454	3.943631	-0.492150
H	1.321752	1.956957	-1.596498
H	-0.189696	3.180786	-0.140365
H	1.196506	4.255818	0.432434

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	1.723917
F2	C29	1.335579
F3	C29	1.332020
F4	C29	1.326300
O5	C13	1.445370
O5	C25	1.317018
O6	C30	1.442162
O6	C23	1.320796
O7	C16	1.211675
O8	C21	1.216579
O9	C23	1.204280
O10	C25	1.209451
N11	C16	1.383259
N11	C14	1.427662
N11	C21	1.388228
N12	C16	1.379369
N12	C27	1.468607
N12	C15	1.371953
C13	C18	1.517669
C13	C17	1.523634
C13	C23	1.531719
C14	C20	1.378279
C14	C24	1.384388
C15	C29	1.515441
C15	C22	1.341961
C17	H34	1.088764
C17	H33	1.089806
C17	H35	1.089257
C18	H38	1.089570
C18	H37	1.087158
C18	H36	1.088948
C19	C26	1.396646
C19	C25	1.487251
C19	C20	1.394752
C20	H39	1.081754
C21	C22	1.438954
C22	H40	1.077929
C24	C28	1.381982
C24	H41	1.081847
C26	C28	1.387783
C27	H44	1.087653
C27	H42	1.081747
C27	H43	1.083551
C28	H45	1.080703
C30	H47	1.089403
C30	H46	1.090144
C30	C31	1.491580
C31	H48	1.085675
C31	C32	1.326118
C32	H49	1.082441
C32	H50	1.083686

Solvation input


CPCM Dielectric	-0.05599021Eh
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	-2093.80312994	Eh
Nuclear Repulsion	3580.37382918	Eh
Electronic Energy	-5674.17695911	Eh
One Electron Energy	-9998.53576365	Eh
Two Electron Energy	4324.35880454	Eh
Potential Energy	-4180.62475075	Eh
Kinetic Energy	2086.82162081	Eh
Virial Ratio	2.00334552
Dispersion correction	-0.030002911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.21178	-39.39427	-2.18250
y	8.88395	-10.07937	-1.19542
z	4.36308	-5.32852	-0.96543
μ [Debye]			6.78444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80312994	Eh
Final Single Point Energy	-2093.83313285
CPCM Dielectric	-0.05599021	Eh
Nuclear Repulsion	3580.37382918	Eh
Dispersion correction	-0.030002911	Eh

Report data

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