butafenacil_CONF687_octanol

Title:	butafenacil_CONF687_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364824
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_CONF687_octanol
Cl	3.203087	-3.083925	0.382895
F	-6.981296	0.080470	0.153564
F	-6.188044	1.868499	-0.766290
F	-6.703292	0.173106	-1.968788
O	2.249988	1.068958	-0.134552
O	4.479710	1.136783	1.285334
O	-2.226208	-0.203133	1.749303
O	-2.321251	-1.814573	-2.474468
O	5.570966	2.229432	-0.334846
O	3.620575	-0.479663	-0.983524
N	-2.269107	-0.977891	-0.369262
N	-4.094104	0.209023	0.521156
C	3.166869	2.146398	-0.399108
C	-0.943692	-1.477612	-0.193757
C	-4.767762	-0.010880	-0.654619
C	-2.829193	-0.316259	0.707024
C	2.616330	3.329932	0.391265
C	3.216007	2.467234	-1.883378
C	1.434914	-1.098333	-0.244887
C	0.129968	-0.633298	-0.391374
C	-2.890499	-1.211461	-1.589441
C	-4.228285	-0.684477	-1.681742
C	4.552456	1.821905	0.158973
C	-0.743454	-2.799439	0.163263
C	2.564644	-0.164914	-0.500932
C	1.628590	-2.432960	0.114842
C	-4.672690	0.887804	1.685448
C	0.545827	-3.274729	0.321671
C	-6.173878	0.533799	-0.805807
C	5.702316	0.857131	1.989332
C	6.126834	2.037660	2.796374
C	7.319178	2.607955	2.692090
H	2.512327	3.098918	1.451213
H	3.281656	4.186934	0.291863
H	1.639238	3.617745	0.002139
H	3.786327	3.380141	-2.049942
H	3.667615	1.676303	-2.479597
H	2.204281	2.643062	-2.250326
H	-0.052054	0.393772	-0.678291
H	-4.760967	-0.850056	-2.604401
H	-1.584625	-3.460646	0.325503
H	-3.871605	1.332825	2.264286
H	-5.328127	1.696549	1.386616
H	-5.212608	0.185269	2.318844
H	0.706147	-4.303538	0.612835
H	6.482646	0.532799	1.298984
H	5.452404	0.015940	2.636330
H	5.405313	2.409617	3.517789
H	7.602359	3.441360	3.322218
H	8.060077	2.259624	1.981797

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	1.724717
F2	C29	1.333351
F3	C29	1.335360
F4	C29	1.327744
O5	C13	1.439284
O5	C25	1.325022
O6	C30	1.438257
O6	C23	1.320369
O7	C16	1.209435
O8	C21	1.212873
O9	C23	1.203037
O10	C25	1.202893
N11	C16	1.381971
N11	C21	1.389072
N11	C14	1.427322
N12	C16	1.382197
N12	C27	1.466656
N12	C15	1.372814
C13	C23	1.528595
C13	C17	1.525954
C13	C18	1.519345
C14	C24	1.383758
C14	C20	1.380096
C15	C29	1.515485
C15	C22	1.341548
C17	H33	1.089805
C17	H35	1.090396
C17	H34	1.089492
C18	H36	1.089223
C18	H38	1.090484
C18	H37	1.088576
C19	C26	1.395759
C19	C20	1.393054
C19	C25	1.487656
C20	H39	1.081816
C21	C22	1.440799
C22	H40	1.078177
C24	C28	1.383199
C24	H41	1.082167
C26	C28	1.386986
C27	H42	1.083898
C27	H43	1.083036
C27	H44	1.089154
C28	H45	1.081169
C30	C31	1.491704
C30	H46	1.091186
C30	H47	1.090259
C31	C32	1.325819
C31	H48	1.085995
C32	H49	1.082505
C32	H50	1.083874

Solvation input


CPCM Dielectric	-0.04862096Eh
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	-2093.81613845	Eh
Nuclear Repulsion	3484.54680566	Eh
Electronic Energy	-5578.36294412	Eh
One Electron Energy	-9806.38498132	Eh
Two Electron Energy	4228.02203720	Eh
Potential Energy	-4180.63896891	Eh
Kinetic Energy	2086.82283046	Eh
Virial Ratio	2.00335117
Dispersion correction	-0.026954443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.37555	-45.39879	-3.02323
y	22.95073	-21.78333	1.16740
z	12.62169	-10.91029	1.71140
μ [Debye]			9.31550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81613845	Eh
Final Single Point Energy	-2093.8430929
CPCM Dielectric	-0.04862096	Eh
Nuclear Repulsion	3484.54680566	Eh
Dispersion correction	-0.026954443	Eh

Report data

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