butafenacil_CONF354_octanol

Title:	butafenacil_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364900
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_CONF354_octanol
Cl	3.238200	-2.757261	0.357993
F	-6.707690	0.435158	-1.939321
F	-7.223067	-1.107283	-0.541780
F	-6.812592	0.898218	0.146954
O	3.448749	-0.027513	-0.446143
O	4.720126	3.115933	0.396547
O	-2.681711	-1.285822	1.901379
O	-2.071066	-0.847040	-2.558222
O	4.521342	1.335268	1.736082
O	1.916339	1.417948	0.281508
N	-2.393807	-1.097125	-0.329175
N	-4.503776	-0.756214	0.647999
C	4.429144	1.007896	-0.647894
C	-1.027439	-1.476541	-0.167955
C	-4.982586	-0.405663	-0.589760
C	-3.164946	-1.056425	0.816366
C	4.089391	1.807739	-1.895653
C	5.748700	0.265755	-0.824210
C	1.294555	-0.848066	0.002066
C	-0.051033	-0.505175	-0.115962
C	-2.828346	-0.789027	-1.612936
C	-4.215190	-0.404908	-1.690029
C	4.535198	1.830346	0.640615
C	-0.690090	-2.815991	-0.090523
C	2.246169	0.296914	-0.019272
C	1.624947	-2.201994	0.108511
C	-5.315786	-0.754996	1.867949
C	0.635558	-3.174566	0.063403
C	-6.445220	-0.037250	-0.727433
C	4.883477	3.995646	1.508004
C	6.269894	4.017254	2.055127
C	7.329661	3.389739	1.565229
H	4.916757	2.462522	-2.164825
H	3.935206	1.121061	-2.728568
H	3.195626	2.418780	-1.786633
H	6.568062	0.976314	-0.930052
H	5.963637	-0.379868	0.026946
H	5.719130	-0.345210	-1.726787
H	-0.331533	0.537759	-0.181817
H	-4.598034	-0.131683	-2.660291
H	-1.454953	-3.579832	-0.142721
H	-5.366995	0.239480	2.306395
H	-6.313722	-1.130113	1.675130
H	-4.863213	-1.426355	2.587515
H	0.902212	-4.218977	0.147160
H	4.164071	3.758242	2.295543
H	4.620553	4.984791	1.128114
H	6.373845	4.640806	2.937760
H	8.294826	3.490077	2.043992
H	7.295530	2.760008	0.684442

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	1.724282
F2	C29	1.326926
F3	C29	1.335846
F4	C29	1.332147
O5	C25	1.316689
O5	C13	1.440121
O6	C23	1.321553
O6	C30	1.426855
O7	C16	1.209708
O8	C21	1.212602
O9	C23	1.202224
O10	C25	1.206637
N11	C14	1.427204
N11	C16	1.381512
N11	C21	1.389889
N12	C27	1.465483
N12	C15	1.372659
N12	C16	1.382367
C13	C23	1.532295
C13	C17	1.520554
C13	C18	1.524168
C14	C24	1.383447
C14	C20	1.378268
C15	C29	1.514589
C15	C22	1.341450
C17	H34	1.090434
C17	H35	1.088151
C17	H33	1.088912
C18	H38	1.090320
C18	H36	1.089702
C18	H37	1.089722
C19	C26	1.397716
C19	C20	1.393597
C19	C25	1.488961
C20	H39	1.082002
C21	C22	1.441120
C22	H40	1.078253
C24	C28	1.381887
C24	H41	1.082217
C26	C28	1.388100
C27	H42	1.088044
C27	H43	1.083406
C27	H44	1.083199
C28	H45	1.081163
C30	C31	1.490625
C30	H46	1.092760
C30	H47	1.091720
C31	H48	1.085663
C31	C32	1.325474
C32	H49	1.082047
C32	H50	1.083287

Solvation input


CPCM Dielectric	-0.04861692Eh
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	-2093.81439112	Eh
Nuclear Repulsion	3455.13248578	Eh
Electronic Energy	-5548.94687690	Eh
One Electron Energy	-9748.31104321	Eh
Two Electron Energy	4199.36416631	Eh
Potential Energy	-4180.65065929	Eh
Kinetic Energy	2086.83626817	Eh
Virial Ratio	2.00334388
Dispersion correction	-0.027379448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.76169	-53.08181	-1.32013
y	19.20299	-18.90748	0.29552
z	4.98993	-5.44898	-0.45904
μ [Debye]			3.63111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81439112	Eh
Final Single Point Energy	-2093.84177057
CPCM Dielectric	-0.04861692	Eh
Nuclear Repulsion	3455.13248578	Eh
Dispersion correction	-0.027379448	Eh

Report data

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