butafenacil_CONF400_water

Title:	butafenacil_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364699
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_CONF400_water
Cl	3.363949	-3.818305	0.087377
F	-5.168399	2.568707	-0.534340
F	-5.932926	1.123212	-1.914070
F	-6.180124	0.801373	0.188383
O	3.258975	0.219468	-0.780151
O	2.629733	1.913785	1.134975
O	-1.634158	-0.505120	1.654506
O	-1.813888	-1.302408	-2.793552
O	4.784381	2.205295	1.655297
O	3.784039	-0.895401	1.090478
N	-1.721480	-0.882956	-0.570434
N	-3.339970	0.447550	0.494377
C	4.198488	1.281265	-0.503443
C	-0.493741	-1.602811	-0.462205
C	-4.017910	0.517553	-0.697535
C	-2.201594	-0.323120	0.599102
C	3.872553	2.371534	-1.517369
C	5.633116	0.814573	-0.665534
C	1.888419	-1.558723	-0.173185
C	0.687242	-0.891929	-0.373170
C	-2.321807	-0.786616	-1.816745
C	-3.562950	-0.055500	-1.822049
C	3.924983	1.831520	0.898722
C	-0.489142	-2.985535	-0.418775
C	3.093564	-0.740310	0.115442
C	1.888718	-2.949400	-0.119300
C	-3.782964	1.092006	1.736244
C	0.710303	-3.662417	-0.266321
C	-5.337178	1.261095	-0.736730
C	2.188625	2.404522	2.400530
C	0.721447	2.651520	2.361963
C	-0.080705	2.596967	1.306468
H	2.829861	2.681774	-1.465476
H	4.499637	3.243412	-1.336035
H	4.080295	2.014594	-2.526015
H	5.940602	0.088636	0.083417
H	5.758356	0.369713	-1.652393
H	6.307673	1.667554	-0.605946
H	0.666027	0.188599	-0.418167
H	-4.097973	0.006048	-2.755978
H	-1.413123	-3.542788	-0.495196
H	-4.276579	2.033374	1.532843
H	-4.441984	0.439415	2.304419
H	-2.913470	1.322540	2.340301
H	0.720434	-4.743002	-0.244602
H	2.710506	3.330431	2.656464
H	2.428924	1.673138	3.177338
H	0.311081	2.918507	3.330419
H	-1.134181	2.821339	1.413549
H	0.258320	2.351632	0.308243

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	1.724534
F2	C29	1.333903
F3	C29	1.326671
F4	C29	1.333318
O5	C13	1.444529
O5	C25	1.323111
O6	C30	1.427245
O6	C23	1.319187
O7	C16	1.212017
O8	C21	1.215802
O9	C23	1.204441
O10	C25	1.204784
N11	C14	1.427322
N11	C21	1.386710
N11	C16	1.382657
N12	C15	1.373010
N12	C27	1.467583
N12	C16	1.378695
C13	C18	1.517311
C13	C23	1.530899
C13	C17	1.524128
C14	C20	1.381304
C14	C24	1.383414
C15	C29	1.514879
C15	C22	1.341607
C17	H33	1.089104
C17	H34	1.089168
C17	H35	1.089922
C18	H38	1.089107
C18	H37	1.089714
C18	H36	1.087410
C19	C20	1.388321
C19	C25	1.485086
C19	C26	1.391721
C20	H39	1.081673
C21	C22	1.440484
C22	H40	1.078082
C24	H41	1.081717
C24	C28	1.385669
C26	C28	1.385161
C27	H44	1.083536
C27	H42	1.082221
C27	H43	1.087660
C28	H45	1.080851
C30	H47	1.093662
C30	C31	1.488323
C30	H46	1.093238
C31	C32	1.326836
C31	H48	1.085168
C32	H49	1.082414
C32	H50	1.082396

Solvation input


CPCM Dielectric	-0.06132825Eh
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	-2093.80649199	Eh
Nuclear Repulsion	3627.13807331	Eh
Electronic Energy	-5720.94456530	Eh
One Electron Energy	-10090.95646396	Eh
Two Electron Energy	4370.01189866	Eh
Potential Energy	-4180.63223301	Eh
Kinetic Energy	2086.82574102	Eh
Virial Ratio	2.00334515
Dispersion correction	-0.030837275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.93186	-31.95860	-3.02674
y	18.56603	-16.94005	1.62598
z	7.45717	-7.75923	-0.30206
μ [Debye]			8.76689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80649199	Eh
Final Single Point Energy	-2093.83732926
CPCM Dielectric	-0.06132825	Eh
Nuclear Repulsion	3627.13807331	Eh
Dispersion correction	-0.030837275	Eh

Report data

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