butafenacil_CONF174_octanol

Title:	butafenacil_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364941
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_CONF174_octanol
Cl	3.353068	-2.909896	0.221798
F	-6.804836	0.339295	0.409659
F	-6.093784	1.974336	-0.807604
F	-6.716679	0.140025	-1.718973
O	2.376097	1.254459	-0.390526
O	4.413213	1.232513	1.255346
O	-1.855440	0.370958	1.508624
O	-2.427609	-2.031342	-2.282132
O	5.741197	2.268402	-0.214572
O	3.776011	-0.330452	-1.110332
N	-2.139558	-0.809036	-0.393062
N	-3.874591	0.527563	0.469424
C	3.355779	2.294777	-0.565350
C	-0.804028	-1.297781	-0.263839
C	-4.667792	0.112320	-0.572202
C	-2.580869	0.055098	0.593601
C	2.771181	3.510299	0.146556
C	3.592530	2.597193	-2.035097
C	1.573167	-0.925321	-0.406187
C	0.263767	-0.464424	-0.531152
C	-2.894740	-1.262630	-1.468740
C	-4.238235	-0.742218	-1.511956
C	4.651683	1.913121	0.150533
C	-0.590857	-2.605974	0.134944
C	2.701519	0.002456	-0.683983
C	1.778768	-2.249961	-0.012140
C	-4.335588	1.464871	1.497989
C	0.701403	-3.080425	0.258199
C	-6.083299	0.647833	-0.668486
C	5.519293	0.775001	2.028674
C	5.041778	-0.218592	3.028843
C	3.806908	-0.683562	3.160560
H	2.537066	3.299145	1.189978
H	3.480638	4.336627	0.115808
H	1.858724	3.834518	-0.354780
H	4.220440	3.480883	-2.137021
H	4.073190	1.780888	-2.569792
H	2.640593	2.816348	-2.519100
H	0.076195	0.552030	-0.850161
H	-4.864820	-1.067496	-2.326954
H	-1.425701	-3.256609	0.359459
H	-3.520633	1.650288	2.185311
H	-4.618667	2.417111	1.059318
H	-5.160946	1.048225	2.067689
H	0.871428	-4.099403	0.576707
H	5.998454	1.621841	2.529595
H	6.273717	0.315589	1.383000
H	5.826699	-0.580244	3.685276
H	3.578300	-1.419980	3.919867
H	2.979350	-0.359545	2.542929

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	1.722980
F2	C29	1.333495
F3	C29	1.333819
F4	C29	1.327615
O5	C25	1.326472
O5	C13	1.439653
O6	C30	1.425050
O6	C23	1.319359
O7	C16	1.209662
O8	C21	1.212739
O9	C23	1.202733
O10	C25	1.202969
N11	C16	1.383830
N11	C14	1.428009
N11	C21	1.390371
N12	C16	1.382881
N12	C27	1.465950
N12	C15	1.373528
C13	C18	1.519099
C13	C17	1.525142
C13	C23	1.528894
C14	C24	1.384138
C14	C20	1.380625
C15	C29	1.516478
C15	C22	1.340855
C17	H35	1.090428
C17	H34	1.089538
C17	H33	1.090012
C18	H36	1.088838
C18	H37	1.087790
C18	H38	1.090171
C19	C26	1.397217
C19	C20	1.393761
C19	C25	1.486983
C20	H39	1.081725
C21	C22	1.441414
C22	H40	1.078256
C24	C28	1.382111
C24	H41	1.081988
C26	C28	1.386892
C27	H42	1.082101
C27	H43	1.085968
C27	H44	1.085987
C28	H45	1.081051
C30	H46	1.094374
C30	C31	1.488484
C30	H47	1.094125
C31	C32	1.326066
C31	H48	1.085264
C32	H50	1.082270
C32	H49	1.082183

Solvation input


CPCM Dielectric	-0.04729699Eh
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	-2093.81546237	Eh
Nuclear Repulsion	3549.68108327	Eh
Electronic Energy	-5643.49654565	Eh
One Electron Energy	-9936.54511224	Eh
Two Electron Energy	4293.04856659	Eh
Potential Energy	-4180.63856820	Eh
Kinetic Energy	2086.82310583	Eh
Virial Ratio	2.00335072
Dispersion correction	-0.028838784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.26423	-40.24703	-2.98280
y	17.07471	-15.82668	1.24803
z	12.17540	-10.64513	1.53027
μ [Debye]			9.09253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81546237	Eh
Final Single Point Energy	-2093.84430115
CPCM Dielectric	-0.04729699	Eh
Nuclear Repulsion	3549.68108327	Eh
Dispersion correction	-0.028838784	Eh

Report data

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