butafenacil_CONF501_octanol

Title:	butafenacil_CONF501_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364867
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_CONF501_octanol
Cl	3.165316	-3.466283	0.288763
F	-5.936826	2.063395	-0.646335
F	-6.461923	0.528597	-2.041964
F	-6.846843	0.231420	0.045152
O	2.494999	0.662953	-0.815367
O	4.955616	2.764116	0.618342
O	-2.245570	-0.526984	1.843479
O	-2.108116	-1.541146	-2.561878
O	2.944680	2.173630	1.404541
O	3.697763	-0.591913	0.592230
N	-2.165896	-0.996338	-0.362584
N	-3.997631	0.151232	0.563349
C	3.493286	1.693164	-0.892004
C	-0.873100	-1.574860	-0.179283
C	-4.600304	0.119905	-0.669579
C	-2.773816	-0.461926	0.757156
C	2.816031	2.831341	-1.650587
C	4.723971	1.210378	-1.646442
C	1.519436	-1.306904	-0.058321
C	0.245575	-0.767017	-0.226840
C	-2.711253	-1.033860	-1.640039
C	-4.019246	-0.436529	-1.742919
C	3.762808	2.202510	0.524453
C	-0.748469	-2.938741	0.016156
C	2.698155	-0.398152	-0.046871
C	1.635743	-2.685201	0.135818
C	-4.614769	0.727964	1.761166
C	0.509332	-3.493777	0.164582
C	-5.974911	0.741119	-0.825446
C	5.308257	3.402567	1.846245
C	5.845820	2.462395	2.871702
C	6.119145	1.175646	2.708460
H	3.483762	3.689433	-1.717091
H	2.577154	2.513342	-2.665927
H	1.896072	3.149623	-1.159515
H	5.369271	2.051278	-1.895321
H	5.315304	0.482627	-1.095322
H	4.410245	0.755875	-2.586757
H	0.122606	0.296757	-0.379572
H	-4.495221	-0.457356	-2.710135
H	-1.624743	-3.572684	0.048378
H	-5.255222	0.003634	2.260645
H	-3.831457	1.028889	2.446617
H	-5.178518	1.620848	1.521527
H	0.612990	-4.560998	0.303175
H	4.460539	3.962658	2.248100
H	6.072415	4.134878	1.578509
H	6.034025	2.934624	3.831138
H	6.517353	0.592890	3.528754
H	5.964335	0.646197	1.777175

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	1.724261
F2	C29	1.334895
F3	C29	1.327502
F4	C29	1.333416
O5	C25	1.325821
O5	C13	1.436588
O6	C30	1.428188
O6	C23	1.321744
O7	C16	1.209700
O8	C21	1.212807
O9	C23	1.201966
O10	C25	1.202169
N11	C14	1.428149
N11	C21	1.389501
N11	C16	1.381659
N12	C27	1.465689
N12	C15	1.372701
N12	C16	1.382479
C13	C18	1.522118
C13	C17	1.526293
C13	C23	1.529191
C14	C24	1.383438
C14	C20	1.380690
C15	C22	1.341382
C15	C29	1.516491
C17	H33	1.089316
C17	H35	1.090312
C17	H34	1.090459
C18	H36	1.088791
C18	H37	1.087672
C18	H38	1.090500
C19	C26	1.396753
C19	C20	1.393771
C19	C25	1.488402
C20	H39	1.081695
C21	C22	1.441608
C22	H40	1.078190
C24	H41	1.082025
C24	C28	1.382808
C26	C28	1.386876
C27	H43	1.083502
C27	H44	1.082812
C27	H42	1.088262
C28	H45	1.081163
C30	C31	1.491462
C30	H46	1.092618
C30	H47	1.091741
C31	H48	1.085789
C31	C32	1.325548
C32	H50	1.082393
C32	H49	1.082154

Solvation input


CPCM Dielectric	-0.04926490Eh
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	-2093.81603271	Eh
Nuclear Repulsion	3495.87231980	Eh
Electronic Energy	-5589.68835251	Eh
One Electron Energy	-9829.97305338	Eh
Two Electron Energy	4240.28470087	Eh
Potential Energy	-4180.62667238	Eh
Kinetic Energy	2086.81063967	Eh
Virial Ratio	2.00335699
Dispersion correction	-0.027354161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.21202	-45.63767	-1.42565
y	20.07391	-18.20105	1.87286
z	7.08267	-7.52294	-0.44027
μ [Debye]			6.08649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81603271	Eh
Final Single Point Energy	-2093.84338687
CPCM Dielectric	-0.0492649	Eh
Nuclear Repulsion	3495.8723198	Eh
Dispersion correction	-0.027354161	Eh

Report data

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