butafenacil_CONF241_octanol

Title:	butafenacil_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364925
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_CONF241_octanol
Cl	3.400977	-2.414831	0.275111
F	-6.687225	0.437050	-1.939458
F	-7.135717	-0.768230	-0.228088
F	-6.583486	1.304193	0.017443
O	3.545834	0.219743	-0.883982
O	4.749425	1.429345	1.197086
O	-2.419114	-0.707526	1.854051
O	-2.101930	-0.991148	-2.650360
O	4.963746	3.306147	0.004001
O	2.097346	1.695824	-0.049215
N	-2.266149	-0.858198	-0.394424
N	-4.314819	-0.366223	0.651901
C	4.536462	1.232929	-1.149087
C	-0.889746	-1.214212	-0.257268
C	-4.874896	-0.202524	-0.589958
C	-2.966655	-0.642671	0.777409
C	4.149341	2.044693	-2.372862
C	5.831374	0.466584	-1.396231
C	1.433625	-0.568342	-0.228657
C	0.083698	-0.240896	-0.346236
C	-2.790548	-0.766503	-1.677873
C	-4.180023	-0.382834	-1.723431
C	4.741221	2.126113	0.075342
C	-0.541828	-2.535276	-0.035050
C	2.388096	0.567401	-0.360633
C	1.773851	-1.900254	0.016497
C	-5.034260	-0.188858	1.916566
C	0.789874	-2.873838	0.114020
C	-6.333785	0.197345	-0.683076
C	4.993632	2.131253	2.413831
C	5.044962	1.168279	3.546554
C	4.889019	-0.146902	3.489396
H	4.962529	2.712989	-2.651637
H	3.974856	1.373472	-3.213859
H	3.256089	2.647840	-2.221067
H	5.735839	-0.152494	-2.288558
H	6.650982	1.165379	-1.561634
H	6.094379	-0.175406	-0.556087
H	-0.203501	0.788003	-0.519626
H	-4.624223	-0.256520	-2.697849
H	-1.303484	-3.300962	0.033790
H	-6.082578	-0.434060	1.812771
H	-4.626545	-0.873975	2.651418
H	-4.928804	0.828681	2.287483
H	1.063221	-3.901105	0.311581
H	4.204657	2.870202	2.585082
H	5.938041	2.680365	2.352084
H	5.237873	1.644458	4.502753
H	4.954969	-0.743375	4.389740
H	4.692111	-0.683304	2.570590

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	1.726039
F2	C29	1.326979
F3	C29	1.335082
F4	C29	1.333488
O5	C25	1.317239
O5	C13	1.441586
O6	C23	1.320554
O6	C30	1.425756
O7	C16	1.209614
O8	C21	1.212597
O9	C23	1.202949
O10	C25	1.206174
N11	C21	1.389476
N11	C14	1.428301
N11	C16	1.382155
N12	C27	1.465753
N12	C15	1.372114
N12	C16	1.381927
C13	C18	1.524848
C13	C23	1.529356
C13	C17	1.518700
C14	C24	1.384066
C14	C20	1.379439
C15	C29	1.515560
C15	C22	1.341686
C17	H34	1.090073
C17	H33	1.088857
C17	H35	1.088452
C18	H37	1.089693
C18	H38	1.089571
C18	H36	1.090244
C19	C26	1.396368
C19	C20	1.394040
C19	C25	1.489411
C20	H39	1.082211
C21	C22	1.442192
C22	H40	1.078313
C24	H41	1.082189
C24	C28	1.382127
C26	C28	1.387655
C27	H44	1.088157
C27	H42	1.081604
C27	H43	1.084262
C28	H45	1.081215
C30	H47	1.094187
C30	H46	1.094465
C30	C31	1.487621
C31	C32	1.325627
C31	H48	1.085485
C32	H49	1.082011
C32	H50	1.081991

Solvation input


CPCM Dielectric	-0.04612870Eh
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	-2093.81619915	Eh
Nuclear Repulsion	3500.68589197	Eh
Electronic Energy	-5594.50209112	Eh
One Electron Energy	-9838.81438133	Eh
Two Electron Energy	4244.31229021	Eh
Potential Energy	-4180.62847017	Eh
Kinetic Energy	2086.81227101	Eh
Virial Ratio	2.00335628
Dispersion correction	-0.027919236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.13644	-48.53759	-1.40116
y	8.74381	-9.98959	-1.24578
z	9.18553	-8.48579	0.69975
μ [Debye]			5.08668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81619915	Eh
Final Single Point Energy	-2093.84411839
CPCM Dielectric	-0.0461287	Eh
Nuclear Repulsion	3500.68589197	Eh
Dispersion correction	-0.027919236	Eh

Report data

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