butafenacil_CONF625_octanol

Title:	butafenacil_CONF625_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364843
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_CONF625_octanol
Cl	3.379629	-3.937643	0.077548
F	-5.140046	2.468778	-0.699623
F	-6.050409	0.820481	-1.720253
F	-6.086855	0.880864	0.419401
O	3.165976	0.167089	-0.917743
O	2.413902	1.513542	1.149007
O	-1.401934	-0.233289	1.626746
O	-2.033986	-1.765656	-2.588013
O	4.421861	2.453730	1.458183
O	3.949541	-1.020082	0.814629
N	-1.714230	-0.990493	-0.480220
N	-3.233521	0.511281	0.506935
C	3.963057	1.330799	-0.626538
C	-0.483945	-1.707729	-0.380284
C	-4.023769	0.395327	-0.609807
C	-2.077043	-0.236411	0.622100
C	3.467692	2.392055	-1.604881
C	5.448798	1.080094	-0.821073
C	1.916331	-1.668006	-0.232108
C	0.705566	-1.006305	-0.403769
C	-2.439706	-1.095471	-1.662527
C	-3.679492	-0.359382	-1.663675
C	3.651545	1.817169	0.791868
C	-0.484922	-3.084976	-0.248626
C	3.137462	-0.838535	-0.052936
C	1.908853	-3.054505	-0.094193
C	-3.572737	1.354023	1.657376
C	0.717423	-3.761502	-0.127234
C	-5.337443	1.149345	-0.650026
C	1.950499	1.890919	2.443654
C	1.423192	3.283920	2.496594
C	1.296318	4.123517	1.478610
H	3.702245	2.093637	-2.627297
H	2.390932	2.545247	-1.529693
H	3.963840	3.342346	-1.411523
H	5.870911	0.403322	-0.082194
H	5.619644	0.661184	-1.813057
H	5.993360	2.021602	-0.766948
H	0.685513	0.068562	-0.518899
H	-4.302047	-0.444557	-2.540028
H	-1.415867	-3.636195	-0.234275
H	-2.667567	1.561685	2.214901
H	-3.969724	2.309717	1.335109
H	-4.278239	0.856742	2.319373
H	0.722225	-4.839163	-0.040759
H	2.733151	1.744476	3.192030
H	1.151550	1.183494	2.675860
H	1.106635	3.587896	3.489460
H	0.891646	5.115085	1.632319
H	1.588144	3.879117	0.464437

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	1.724126
F2	C29	1.335039
F3	C29	1.327350
F4	C29	1.333182
O5	C13	1.440264
O5	C25	1.326644
O6	C30	1.425927
O6	C23	1.323442
O7	C16	1.210411
O8	C21	1.212551
O9	C23	1.201071
O10	C25	1.202123
N11	C14	1.427591
N11	C21	1.391110
N11	C16	1.383973
N12	C27	1.465877
N12	C15	1.372971
N12	C16	1.381936
C13	C18	1.519251
C13	C17	1.526043
C13	C23	1.531493
C14	C24	1.383526
C14	C20	1.381117
C15	C29	1.515223
C15	C22	1.341175
C17	H33	1.090597
C17	H34	1.090199
C17	H35	1.089313
C18	H36	1.087263
C18	H37	1.090278
C18	H38	1.088997
C19	C26	1.393361
C19	C25	1.487039
C19	C20	1.390420
C20	H39	1.081201
C21	C22	1.441838
C22	H40	1.078343
C24	C28	1.384939
C24	H41	1.081992
C26	C28	1.385800
C27	H42	1.083185
C27	H43	1.083885
C27	H44	1.087778
C28	H45	1.081136
C30	H46	1.092729
C30	C31	1.490405
C30	H47	1.092103
C31	H48	1.085538
C31	C32	1.325636
C32	H50	1.083255
C32	H49	1.081939

Solvation input


CPCM Dielectric	-0.04628852Eh
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	-2093.81331396	Eh
Nuclear Repulsion	3610.48352759	Eh
Electronic Energy	-5704.29684155	Eh
One Electron Energy	-10057.60648547	Eh
Two Electron Energy	4353.30964391	Eh
Potential Energy	-4180.63658239	Eh
Kinetic Energy	2086.82326843	Eh
Virial Ratio	2.00334961
Dispersion correction	-0.029483684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.15250	-33.12466	-2.97216
y	22.56998	-21.22685	1.34312
z	7.19250	-7.22840	-0.03590
μ [Debye]			8.29071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81331396	Eh
Final Single Point Energy	-2093.84279764
CPCM Dielectric	-0.04628852	Eh
Nuclear Repulsion	3610.48352759	Eh
Dispersion correction	-0.029483684	Eh

Report data

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