butafenacil_CONF565_octanol

Title:	butafenacil_CONF565_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364857
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_CONF565_octanol
Cl	3.252429	-2.484561	-1.496351
F	-7.114213	-0.622711	-0.019697
F	-6.532212	0.516254	1.717815
F	-6.590257	1.442592	-0.210487
O	2.332612	1.049964	0.641548
O	4.553625	1.406254	-0.721382
O	-2.508286	-2.495432	1.185872
O	-1.985447	0.995683	-1.638376
O	5.738497	1.743562	1.148705
O	3.569535	-0.791527	0.914700
N	-2.263992	-0.767422	-0.239903
N	-4.328735	-1.177983	0.811104
C	3.334826	1.892717	1.242288
C	-0.925132	-1.194963	-0.496694
C	-4.830661	-0.061984	0.186622
C	-3.007359	-1.544272	0.629970
C	3.408646	1.679318	2.744342
C	2.892022	3.314934	0.916931
C	1.443073	-0.943554	-0.151312
C	0.133240	-0.550000	0.112075
C	-2.715076	0.369121	-0.899791
C	-4.090528	0.705169	-0.627000
C	4.688198	1.647615	0.572788
C	-0.699578	-2.230346	-1.387606
C	2.568602	-0.248289	0.527215
C	1.661896	-1.988268	-1.049693
C	-5.132763	-2.026788	1.695817
C	0.595790	-2.625295	-1.665886
C	-6.280424	0.318288	0.424285
C	5.720478	1.103680	-1.482661
C	6.438293	2.311357	-1.980316
C	6.077911	3.576593	-1.817717
H	4.033920	2.445887	3.199701
H	2.411250	1.773167	3.174646
H	3.814133	0.708259	3.020584
H	1.938094	3.528562	1.400394
H	3.623909	4.029530	1.291647
H	2.776383	3.469979	-0.155696
H	-0.062734	0.255107	0.807658
H	-4.486985	1.581980	-1.113128
H	-1.529218	-2.724434	-1.875894
H	-6.003513	-2.414592	1.175485
H	-4.531390	-2.872968	2.002104
H	-5.432590	-1.490501	2.591719
H	0.776014	-3.423216	-2.372737
H	5.365371	0.508692	-2.326653
H	6.399288	0.464660	-0.911557
H	7.336807	2.075537	-2.542521
H	6.674994	4.374998	-2.238309
H	5.187898	3.877875	-1.278688

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	1.724994
F2	C29	1.333343
F3	C29	1.332594
F4	C29	1.327777
O5	C25	1.324471
O5	C13	1.440678
O6	C23	1.323345
O6	C30	1.425708
O7	C16	1.209465
O8	C21	1.212620
O9	C23	1.201671
O10	C25	1.202963
N11	C21	1.389482
N11	C16	1.383029
N11	C14	1.428733
N12	C27	1.466168
N12	C16	1.383117
N12	C15	1.373813
C13	C18	1.524675
C13	C23	1.529680
C13	C17	1.518932
C14	C24	1.384419
C14	C20	1.380843
C15	C29	1.517532
C15	C22	1.341008
C17	H34	1.090306
C17	H35	1.087973
C17	H33	1.089012
C18	H38	1.089927
C18	H36	1.090574
C18	H37	1.089366
C19	C26	1.395134
C19	C20	1.392810
C19	C25	1.486811
C20	H39	1.081868
C21	C22	1.441947
C22	H40	1.078098
C24	C28	1.382535
C24	H41	1.082059
C26	C28	1.386391
C27	H43	1.082350
C27	H44	1.086343
C27	H42	1.085976
C28	H45	1.081109
C30	H46	1.091986
C30	H47	1.093293
C30	C31	1.490437
C31	H48	1.085824
C31	C32	1.325570
C32	H50	1.083257
C32	H49	1.082061

Solvation input


CPCM Dielectric	-0.04855698Eh
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	-2093.81546568	Eh
Nuclear Repulsion	3498.84177980	Eh
Electronic Energy	-5592.65724548	Eh
One Electron Energy	-9834.93224448	Eh
Two Electron Energy	4242.27499900	Eh
Potential Energy	-4180.63818751	Eh
Kinetic Energy	2086.82272183	Eh
Virial Ratio	2.00335090
Dispersion correction	-0.027819518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.34224	-44.52668	-3.18443
y	17.31089	-17.16320	0.14769
z	4.76836	-4.94169	-0.17334
μ [Debye]			8.11486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81546568	Eh
Final Single Point Energy	-2093.8432852
CPCM Dielectric	-0.04855698	Eh
Nuclear Repulsion	3498.8417798	Eh
Dispersion correction	-0.027819518	Eh

Report data

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