butafenacil_CONF21_octanol

Title:	butafenacil_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364931
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_CONF21_octanol
Cl	3.463047	-3.201874	-0.776828
F	-5.772509	2.138189	-0.385216
F	-6.723852	0.222666	-0.409963
F	-6.015279	1.062091	1.449779
O	3.882116	-0.415460	0.018752
O	3.455149	2.171243	-0.157149
O	-2.554063	-2.477943	1.115253
O	-1.332407	0.787666	-1.771862
O	4.820765	2.600613	1.559803
O	2.568401	0.156819	1.730247
N	-1.949825	-0.855164	-0.334173
N	-4.118472	-0.918139	0.576916
C	4.943384	0.450565	0.467291
C	-0.646740	-1.431525	-0.426539
C	-4.386866	0.269452	-0.057396
C	-2.858066	-1.482616	0.498961
C	5.910840	0.530111	-0.707874
C	5.632750	-0.119092	1.694625
C	1.706747	-1.288487	0.070567
C	0.410241	-0.797689	0.193993
C	-2.187049	0.310942	-1.054846
C	-3.494247	0.880772	-0.850086
C	4.389893	1.855762	0.719040
C	-0.436960	-2.589767	-1.154794
C	2.763805	-0.463900	0.714936
C	1.908338	-2.465787	-0.648818
C	-5.090892	-1.626182	1.414981
C	0.839192	-3.116693	-1.246852
C	-5.738893	0.924923	0.153061
C	2.790578	3.440117	-0.022567
C	1.623880	3.420098	-0.948838
C	1.434458	4.316663	-1.907308
H	6.729322	1.208912	-0.470091
H	6.338739	-0.452597	-0.908485
H	5.422933	0.886529	-1.614928
H	6.515753	0.470572	1.936758
H	4.993432	-0.142440	2.574666
H	5.966734	-1.134907	1.482935
H	0.234338	0.103525	0.766827
H	-3.708769	1.812427	-1.348956
H	-1.260195	-3.088706	-1.648648
H	-6.072364	-1.622100	0.956310
H	-4.787554	-2.661713	1.501210
H	-5.139799	-1.200234	2.413640
H	1.002011	-4.035597	-1.792725
H	3.480768	4.251210	-0.263913
H	2.458683	3.565912	1.011562
H	0.890770	2.634681	-0.788453
H	0.557280	4.284865	-2.540598
H	2.146816	5.110776	-2.099511

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	1.724915
F2	C29	1.327737
F3	C29	1.334281
F4	C29	1.332922
O5	C25	1.318195
O5	C13	1.441345
O6	C23	1.319463
O6	C30	1.438683
O7	C16	1.209508
O8	C21	1.213174
O9	C23	1.203053
O10	C25	1.205957
N11	C14	1.427849
N11	C16	1.383008
N11	C21	1.391204
N12	C27	1.466042
N12	C16	1.383233
N12	C15	1.372865
C13	C17	1.524241
C13	C18	1.518579
C13	C23	1.531113
C14	C20	1.379861
C14	C24	1.384156
C15	C29	1.517205
C15	C22	1.341208
C17	H33	1.089598
C17	H35	1.089878
C17	H34	1.090439
C18	H36	1.089048
C18	H38	1.090063
C18	H37	1.088000
C19	C25	1.487456
C19	C26	1.394342
C19	C20	1.391777
C20	H39	1.082251
C21	C22	1.440625
C22	H40	1.078365
C24	C28	1.383723
C24	H41	1.081919
C26	C28	1.387226
C27	H43	1.082485
C27	H44	1.086804
C27	H42	1.083367
C28	H45	1.081144
C30	H46	1.092008
C30	H47	1.093344
C30	C31	1.489820
C31	C32	1.326037
C31	H48	1.086303
C32	H50	1.083979
C32	H49	1.082362

Solvation input


CPCM Dielectric	-0.04499901Eh
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	-2093.81581348	Eh
Nuclear Repulsion	3546.61104518	Eh
Electronic Energy	-5640.42685866	Eh
One Electron Energy	-9930.54528494	Eh
Two Electron Energy	4290.11842627	Eh
Potential Energy	-4180.63863599	Eh
Kinetic Energy	2086.82282251	Eh
Virial Ratio	2.00335102
Dispersion correction	-0.028189846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.81234	-38.95363	-2.14129
y	10.69048	-11.31719	-0.62671
z	-0.03990	-1.01720	-1.05710
μ [Debye]			6.27538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81581348	Eh
Final Single Point Energy	-2093.84400333
CPCM Dielectric	-0.04499901	Eh
Nuclear Repulsion	3546.61104518	Eh
Dispersion correction	-0.028189846	Eh

Report data

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