butafenacil_CONF434_octanol

Title:	butafenacil_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364884
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_CONF434_octanol
Cl	3.314248	-3.082264	-0.262260
F	-6.787474	-0.159833	1.467577
F	-6.230940	1.546463	0.297622
F	-7.048563	-0.209559	-0.656484
O	3.497980	-0.193574	-0.107388
O	4.669803	2.950558	0.921343
O	-1.994139	0.079095	-1.822536
O	-2.603309	-2.556966	1.807443
O	3.216730	2.460828	-0.706634
O	2.191422	0.657275	1.493208
N	-2.299395	-1.237162	-0.013130
N	-4.058979	0.066104	-0.875441
C	4.586973	0.698452	0.190016
C	-0.937249	-1.653611	-0.102761
C	-4.840054	-0.350464	0.173829
C	-2.738816	-0.331473	-0.962404
C	5.571297	0.499887	-0.957685
C	5.238797	0.340012	1.516525
C	1.403134	-1.177321	0.217414
C	0.066889	-0.797407	0.303433
C	-3.065108	-1.751650	1.026985
C	-4.406100	-1.227561	1.090589
C	4.051917	2.129100	0.091858
C	-0.631304	-2.917534	-0.575077
C	2.401885	-0.150658	0.623302
C	1.701596	-2.464623	-0.233406
C	-4.514455	0.994348	-1.915075
C	0.688932	-3.328082	-0.622356
C	-6.239560	0.213952	0.316604
C	4.328660	4.336338	0.872010
C	5.028229	5.084978	-0.211581
C	5.964945	4.622123	-1.027424
H	6.429335	1.159429	-0.833263
H	5.937857	-0.527055	-0.960866
H	5.113588	0.709015	-1.924508
H	5.492450	-0.720564	1.513391
H	6.168175	0.893422	1.641261
H	4.608837	0.539601	2.380518
H	-0.184439	0.186787	0.677178
H	-5.023759	-1.558517	1.909979
H	-1.413905	-3.590983	-0.898913
H	-4.373462	2.029095	-1.609347
H	-3.938181	0.818885	-2.815933
H	-5.552918	0.816769	-2.167715
H	0.927774	-4.325959	-0.962902
H	4.619418	4.736503	1.845123
H	3.246726	4.463865	0.788208
H	4.714412	6.121573	-0.288422
H	6.410211	5.268050	-1.772771
H	6.329566	3.602417	-1.000082

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	1.727125
F2	C29	1.328406
F3	C29	1.332674
F4	C29	1.334447
O5	C25	1.318019
O5	C13	1.438772
O6	C30	1.428005
O6	C23	1.320841
O7	C16	1.209519
O8	C21	1.212809
O9	C23	1.202152
O10	C25	1.205731
N11	C14	1.427202
N11	C21	1.390271
N11	C16	1.383649
N12	C15	1.372798
N12	C27	1.466265
N12	C16	1.381470
C13	C17	1.524972
C13	C18	1.520848
C13	C23	1.530580
C14	C24	1.383541
C14	C20	1.380714
C15	C29	1.515773
C15	C22	1.340919
C17	H33	1.089360
C17	H35	1.089944
C17	H34	1.090406
C18	H37	1.088837
C18	H36	1.090491
C18	H38	1.087736
C19	C26	1.396232
C19	C20	1.391864
C19	C25	1.488719
C20	H39	1.082353
C21	C22	1.441171
C22	H40	1.078163
C24	C28	1.383405
C24	H41	1.082066
C26	C28	1.386482
C27	H43	1.083709
C27	H42	1.088141
C27	H44	1.083405
C28	H45	1.081099
C30	C31	1.491318
C30	H46	1.091614
C30	H47	1.092642
C31	C32	1.325621
C31	H48	1.085778
C32	H49	1.082139
C32	H50	1.083280

Solvation input


CPCM Dielectric	-0.04850815Eh
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	-2093.81493001	Eh
Nuclear Repulsion	3469.42494349	Eh
Electronic Energy	-5563.23987350	Eh
One Electron Energy	-9776.92440595	Eh
Two Electron Energy	4213.68453245	Eh
Potential Energy	-4180.63204642	Eh
Kinetic Energy	2086.81711640	Eh
Virial Ratio	2.00335334
Dispersion correction	-0.027482953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.45306	-51.87129	-0.41823
y	22.30001	-21.65848	0.64152
z	-5.34508	4.68543	-0.65964
μ [Debye]			2.56910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81493001	Eh
Final Single Point Energy	-2093.84241297
CPCM Dielectric	-0.04850815	Eh
Nuclear Repulsion	3469.42494349	Eh
Dispersion correction	-0.027482953	Eh

Report data

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