butafenacil_CONF125_octanol

Title:	butafenacil_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364958
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_CONF125_octanol
Cl	3.414570	-3.235200	-0.592663
F	-6.827607	0.135189	-0.338865
F	-6.053231	1.012989	1.474963
F	-5.851587	2.038317	-0.394245
O	3.782611	-0.429178	0.102070
O	3.310808	2.122160	-0.278241
O	-2.603205	-2.489775	1.255923
O	-1.474529	0.572576	-1.881474
O	4.674459	2.714675	1.396292
O	2.446657	0.211506	1.773106
N	-2.037248	-0.957362	-0.304566
N	-4.193737	-0.991777	0.633630
C	4.824662	0.485827	0.491452
C	-0.722952	-1.512452	-0.364851
C	-4.479081	0.162894	-0.052581
C	-2.926561	-1.540420	0.579473
C	5.798984	0.486315	-0.681386
C	5.514865	0.034824	1.766845
C	1.619439	-1.319494	0.168416
C	0.313700	-0.846337	0.257385
C	-2.304363	0.147162	-1.106339
C	-3.607583	0.728790	-0.900230
C	4.249495	1.897832	0.621674
C	-0.482546	-2.680956	-1.065713
C	2.658002	-0.452982	0.789400
C	1.850283	-2.511739	-0.517832
C	-5.149467	-1.684029	1.503525
C	0.802857	-3.190284	-1.122703
C	-5.817328	0.838992	0.174943
C	2.678709	3.415970	-0.318593
C	3.480097	4.384362	-1.122231
C	3.047798	4.899124	-2.265939
H	6.236950	-0.504638	-0.804587
H	5.312058	0.768135	-1.615082
H	6.609263	1.189869	-0.492824
H	6.405326	0.636965	1.941488
H	4.881155	0.109835	2.647916
H	5.836999	-1.001017	1.658782
H	0.113604	0.068302	0.800446
H	-3.833274	1.634617	-1.440050
H	-1.289062	-3.201149	-1.565129
H	-5.120444	-1.291627	2.517875
H	-6.154873	-1.616016	1.105106
H	-4.895170	-2.737264	1.532075
H	0.990750	-4.116703	-1.647498
H	2.514056	3.779086	0.697980
H	1.707102	3.238485	-0.777726
H	4.446056	4.678146	-0.724295
H	3.637510	5.618761	-2.819354
H	2.086578	4.630056	-2.688778

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	1.725106
F2	C29	1.334167
F3	C29	1.332658
F4	C29	1.327979
O5	C25	1.318232
O5	C13	1.440390
O6	C23	1.319585
O6	C30	1.440528
O7	C16	1.209718
O8	C21	1.212615
O9	C23	1.203271
O10	C25	1.205773
N11	C21	1.390742
N11	C16	1.382881
N11	C14	1.427982
N12	C15	1.373161
N12	C16	1.381911
N12	C27	1.466066
C13	C17	1.524747
C13	C18	1.518687
C13	C23	1.530207
C14	C24	1.383620
C14	C20	1.380411
C15	C29	1.516503
C15	C22	1.340991
C17	H34	1.090095
C17	H33	1.090404
C17	H35	1.089539
C18	H36	1.089034
C18	H38	1.090144
C18	H37	1.087888
C19	C20	1.391671
C19	C25	1.488314
C19	C26	1.394874
C20	H39	1.082367
C21	C22	1.441927
C22	H40	1.078362
C24	C28	1.383808
C24	H41	1.081890
C26	C28	1.386865
C27	H42	1.087992
C27	H43	1.083607
C27	H44	1.083875
C28	H45	1.081187
C30	H47	1.089185
C30	H46	1.091964
C30	C31	1.491925
C31	H48	1.085237
C31	C32	1.326624
C32	H50	1.084036
C32	H49	1.082546

Solvation input


CPCM Dielectric	-0.04504827Eh
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	-2093.81483168	Eh
Nuclear Repulsion	3512.89377396	Eh
Electronic Energy	-5606.70860564	Eh
One Electron Energy	-9863.17171551	Eh
Two Electron Energy	4256.46310987	Eh
Potential Energy	-4180.63885702	Eh
Kinetic Energy	2086.82402534	Eh
Virial Ratio	2.00334997
Dispersion correction	-0.027297106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.38488	-42.41511	-2.03023
y	12.71228	-13.32986	-0.61759
z	-1.31323	0.21824	-1.09500
μ [Debye]			6.06966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81483168	Eh
Final Single Point Energy	-2093.84212879
CPCM Dielectric	-0.04504827	Eh
Nuclear Repulsion	3512.89377396	Eh
Dispersion correction	-0.027297106	Eh

Report data

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