butafenacil_CONF269_octanol

Title:	butafenacil_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364920
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_CONF269_octanol
Cl	3.208053	-2.150173	0.553544
F	-6.973564	1.040572	-0.033350
F	-6.832751	0.485607	-2.095750
F	-7.292695	-1.009476	-0.629354
O	3.275521	0.418706	-0.856298
O	4.582113	0.966233	1.339317
O	-2.763631	-0.772237	1.865450
O	-2.120452	-0.573714	-2.609170
O	5.462011	2.850400	0.512062
O	1.996710	1.853397	0.292799
N	-2.451798	-0.712161	-0.371269
N	-4.596424	-0.465620	0.560909
C	4.377826	1.330860	-0.994358
C	-1.075883	-1.035867	-0.171713
C	-5.080298	-0.206276	-0.696546
C	-3.242216	-0.651256	0.761218
C	4.032638	2.487966	-1.919375
C	5.502978	0.489040	-1.591185
C	1.231621	-0.363223	-0.063187
C	-0.114102	-0.047044	-0.227531
C	-2.889862	-0.505717	-1.674217
C	-4.296431	-0.208947	-1.785520
C	4.848097	1.825904	0.372688
C	-0.717571	-2.351401	0.068277
C	2.204028	0.759875	-0.167924
C	1.581827	-1.685593	0.210417
C	-5.419208	-0.485878	1.773739
C	0.610299	-2.672832	0.277492
C	-6.558976	0.082223	-0.861658
C	5.013285	1.268573	2.664156
C	6.383853	0.763408	2.959167
C	7.155760	0.046687	2.154872
H	4.933306	3.046165	-2.169825
H	3.622549	2.096692	-2.850640
H	3.314845	3.183125	-1.489771
H	6.409229	1.085878	-1.683519
H	5.726893	-0.384603	-0.979277
H	5.223296	0.147667	-2.588307
H	-0.404487	0.979129	-0.413707
H	-4.680342	-0.005120	-2.772429
H	-1.470584	-3.127872	0.104907
H	-5.466395	0.499272	2.233821
H	-6.419015	-0.844213	1.564195
H	-4.982332	-1.181382	2.481210
H	0.888456	-3.694588	0.495334
H	4.290805	0.783494	3.322588
H	4.949608	2.340546	2.862220
H	6.732609	1.016355	3.955705
H	8.134585	-0.278118	2.480879
H	6.863217	-0.244857	1.153672

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	1.725741
F2	C29	1.332820
F3	C29	1.326897
F4	C29	1.335708
O5	C25	1.318466
O5	C13	1.437415
O6	C23	1.320664
O6	C30	1.425664
O7	C16	1.209549
O8	C21	1.212746
O9	C23	1.202459
O10	C25	1.204590
N11	C21	1.390033
N11	C14	1.427498
N11	C16	1.382388
N12	C27	1.465722
N12	C15	1.372074
N12	C16	1.381472
C13	C23	1.528083
C13	C17	1.521087
C13	C18	1.526706
C14	C24	1.384418
C14	C20	1.380547
C15	C29	1.515580
C15	C22	1.341760
C17	H33	1.088813
C17	H35	1.087673
C17	H34	1.090194
C18	H38	1.090417
C18	H37	1.089872
C18	H36	1.089051
C19	C26	1.395050
C19	C20	1.392102
C19	C25	1.489260
C20	H39	1.082597
C21	C22	1.441838
C22	H40	1.078389
C24	C28	1.382146
C24	H41	1.082256
C26	C28	1.386725
C27	H42	1.088312
C27	H43	1.082556
C27	H44	1.084021
C28	H45	1.081116
C30	H47	1.091975
C30	C31	1.490195
C30	H46	1.091243
C31	H48	1.085680
C31	C32	1.325300
C32	H50	1.083042
C32	H49	1.081609

Solvation input


CPCM Dielectric	-0.04687670Eh
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	-2093.81425493	Eh
Nuclear Repulsion	3493.44863787	Eh
Electronic Energy	-5587.26289280	Eh
One Electron Energy	-9824.23973730	Eh
Two Electron Energy	4236.97684450	Eh
Potential Energy	-4180.64593773	Eh
Kinetic Energy	2086.83168280	Eh
Virial Ratio	2.00334602
Dispersion correction	-0.028406549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.19017	-53.02933	-1.83916
y	7.97341	-9.48523	-1.51182
z	7.24626	-6.78412	0.46213
μ [Debye]			6.16441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81425493	Eh
Final Single Point Energy	-2093.84266148
CPCM Dielectric	-0.0468767	Eh
Nuclear Repulsion	3493.44863787	Eh
Dispersion correction	-0.028406549	Eh

Report data

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