butafenacil_CONF291_octanol

Title:	butafenacil_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364916
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_CONF291_octanol
Cl	3.403857	-3.522098	0.589167
F	-6.341096	0.835083	0.164759
F	-5.394295	2.241542	-1.174283
F	-6.205367	0.408280	-1.930007
O	2.762220	0.505933	-1.055961
O	3.349805	1.987410	1.049300
O	-1.674316	0.118918	1.711316
O	-2.068551	-2.103811	-2.211684
O	5.437542	2.317132	0.321087
O	4.083803	-0.710268	0.267883
N	-1.856254	-0.963185	-0.263171
N	-3.484019	0.589374	0.423376
C	3.758263	1.531464	-1.226424
C	-0.582915	-1.566907	-0.036281
C	-4.220396	0.260129	-0.686793
C	-2.302789	-0.073067	0.695082
C	3.007540	2.713518	-1.831257
C	4.865727	1.063322	-2.154484
C	1.822398	-1.386813	-0.081936
C	0.559109	-0.836482	-0.292318
C	-2.535152	-1.305199	-1.427131
C	-3.802951	-0.640477	-1.589183
C	4.302559	1.964802	0.136285
C	-0.496147	-2.871588	0.415313
C	3.020357	-0.525869	-0.264196
C	1.900866	-2.710498	0.360378
C	-3.898803	1.573122	1.428782
C	0.748712	-3.445133	0.599534
C	-5.553557	0.943677	-0.905135
C	3.690428	2.326031	2.390023
C	2.519395	2.072161	3.273893
C	1.347737	1.560473	2.920911
H	3.681787	3.560684	-1.952745
H	2.622323	2.449259	-2.816588
H	2.171439	3.029446	-1.207373
H	4.428593	0.692833	-3.081587
H	5.516293	1.897117	-2.412408
H	5.480912	0.276389	-1.723900
H	0.462219	0.180940	-0.644873
H	-4.385053	-0.895417	-2.460391
H	-1.389548	-3.446158	0.621447
H	-4.463413	2.380416	0.980065
H	-4.483065	1.106373	2.219197
H	-3.012987	2.019333	1.866648
H	0.822008	-4.470136	0.935413
H	3.987269	3.377906	2.448473
H	4.546156	1.732584	2.727101
H	2.696084	2.346106	4.309177
H	0.570026	1.417197	3.659168
H	1.109844	1.267057	1.907209

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	1.723375
F2	C29	1.332923
F3	C29	1.335013
F4	C29	1.327354
O5	C13	1.439748
O5	C25	1.325949
O6	C30	1.424158
O6	C23	1.319791
O7	C16	1.210193
O8	C21	1.212857
O9	C23	1.202695
O10	C25	1.203341
N11	C14	1.427358
N11	C21	1.390208
N11	C16	1.382010
N12	C27	1.466508
N12	C15	1.372271
N12	C16	1.381288
C13	C18	1.518858
C13	C17	1.525339
C13	C23	1.530038
C14	C24	1.383350
C14	C20	1.379599
C15	C29	1.514011
C15	C22	1.341514
C17	H33	1.089522
C17	H35	1.090003
C17	H34	1.090460
C18	H37	1.088566
C18	H36	1.089894
C18	H38	1.087713
C19	C26	1.397834
C19	C25	1.486455
C19	C20	1.393924
C20	H39	1.081125
C21	C22	1.440635
C22	H40	1.078351
C24	C28	1.382955
C24	H41	1.082029
C26	C28	1.387207
C27	H44	1.084205
C27	H42	1.082523
C27	H43	1.088105
C28	H45	1.081119
C30	H46	1.094519
C30	C31	1.488958
C30	H47	1.094564
C31	H48	1.085393
C31	C32	1.326350
C32	H50	1.081794
C32	H49	1.081844

Solvation input


CPCM Dielectric	-0.04692936Eh
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	-2093.81614214	Eh
Nuclear Repulsion	3585.48055746	Eh
Electronic Energy	-5679.29669960	Eh
One Electron Energy	-10007.95204244	Eh
Two Electron Energy	4328.65534284	Eh
Potential Energy	-4180.64515552	Eh
Kinetic Energy	2086.82901338	Eh
Virial Ratio	2.00334820
Dispersion correction	-0.029133737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.93162	-34.09969	-3.16807
y	19.36696	-17.80801	1.55895
z	7.11935	-6.89070	0.22865
μ [Debye]			8.99354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81614214	Eh
Final Single Point Energy	-2093.84527588
CPCM Dielectric	-0.04692936	Eh
Nuclear Repulsion	3585.48055746	Eh
Dispersion correction	-0.029133737	Eh

Report data

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