butafenacil_CONF714_octanol

Title:	butafenacil_CONF714_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364816
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_CONF714_octanol
Cl	3.232991	-2.554042	-1.394862
F	-6.982697	0.486046	-0.884728
F	-7.102495	-0.827132	0.805345
F	-6.407126	1.203600	1.048551
O	3.391437	-0.348157	0.440732
O	4.996849	2.773259	0.610588
O	-2.272936	-1.757019	1.716414
O	-2.588076	-0.560717	-2.634592
O	4.616969	1.505441	-1.188295
O	1.948581	1.322727	0.116950
N	-2.417836	-1.101043	-0.439160
N	-4.218335	-0.794213	1.040825
C	4.389871	0.522388	0.999861
C	-1.051132	-1.463483	-0.628893
C	-4.955587	-0.314630	-0.012857
C	-2.931212	-1.253588	0.835214
C	5.657768	-0.323444	1.055267
C	3.981717	0.969816	2.394956
C	1.281042	-0.880408	-0.430794
C	-0.066104	-0.572662	-0.258507
C	-3.114085	-0.623718	-1.543748
C	-4.468681	-0.225766	-1.259296
C	4.648232	1.657403	0.005587
C	-0.718724	-2.677014	-1.203484
C	2.237355	0.153140	0.052866
C	1.609050	-2.099803	-1.028708
C	-4.742213	-0.953458	2.401253
C	0.612653	-2.985880	-1.414090
C	-6.376313	0.139294	0.243997
C	5.359506	3.899353	-0.211951
C	5.692459	5.023329	0.705994
C	6.855564	5.659650	0.682407
H	5.513534	-1.171386	1.725389
H	5.933099	-0.701222	0.070793
H	6.486985	0.269990	1.439216
H	4.811506	1.470153	2.891479
H	3.128115	1.644445	2.400609
H	3.730124	0.092197	2.991459
H	-0.343156	0.375655	0.183127
H	-5.054604	0.153828	-2.080898
H	-1.487822	-3.379804	-1.495687
H	-5.272792	-1.896850	2.509317
H	-3.913316	-0.940797	3.097992
H	-5.390211	-0.129585	2.671978
H	0.875546	-3.922956	-1.884908
H	4.513008	4.158723	-0.853419
H	6.207949	3.640792	-0.848822
H	4.912926	5.336711	1.393767
H	7.052359	6.498461	1.337518
H	7.651681	5.372549	0.005338

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	1.725568
F2	C29	1.327388
F3	C29	1.332828
F4	C29	1.334543
O5	C13	1.437826
O5	C25	1.316679
O6	C30	1.440895
O6	C23	1.316319
O7	C16	1.209663
O8	C21	1.212681
O9	C23	1.203920
O10	C25	1.206412
N11	C14	1.426619
N11	C16	1.382336
N11	C21	1.390222
N12	C15	1.372511
N12	C27	1.466483
N12	C16	1.382023
C13	C17	1.525144
C13	C18	1.520879
C13	C23	1.530879
C14	C24	1.383224
C14	C20	1.378778
C15	C29	1.513434
C15	C22	1.341113
C17	H35	1.089579
C17	H33	1.090354
C17	H34	1.089822
C18	H36	1.088771
C18	H38	1.090564
C18	H37	1.088022
C19	C26	1.397145
C19	C20	1.392549
C19	C25	1.488853
C20	H39	1.082175
C21	C22	1.440211
C22	H40	1.078159
C24	C28	1.382866
C24	H41	1.082039
C26	C28	1.387969
C27	H43	1.082902
C27	H42	1.087741
C27	H44	1.082571
C28	H45	1.081154
C30	H47	1.091931
C30	H46	1.093304
C30	C31	1.488893
C31	C32	1.325999
C31	H48	1.085777
C32	H49	1.082360
C32	H50	1.083813

Solvation input


CPCM Dielectric	-0.04730635Eh
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	-2093.81524938	Eh
Nuclear Repulsion	3437.24110571	Eh
Electronic Energy	-5531.05635509	Eh
One Electron Energy	-9712.48749162	Eh
Two Electron Energy	4181.43113652	Eh
Potential Energy	-4180.65885658	Eh
Kinetic Energy	2086.84360720	Eh
Virial Ratio	2.00334076
Dispersion correction	-0.026375535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.66947	-52.53627	-0.86680
y	18.29716	-18.32249	-0.02532
z	15.70011	-13.43524	2.26487
μ [Debye]			6.16437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81524938	Eh
Final Single Point Energy	-2093.84162492
CPCM Dielectric	-0.04730635	Eh
Nuclear Repulsion	3437.24110571	Eh
Dispersion correction	-0.026375535	Eh

Report data

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