butafenacil_CONF807_octanol

Title:	butafenacil_CONF807_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364789
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_CONF807_octanol
Cl	3.088434	-3.222958	-1.273925
F	-6.909679	-0.421942	0.841508
F	-6.192307	1.601694	1.080806
F	-6.761625	0.883371	-0.853497
O	2.317540	0.370066	0.963426
O	5.067739	2.404970	0.297510
O	-2.198245	-1.612990	1.750281
O	-2.372855	-0.264245	-2.566292
O	3.012277	2.580456	-0.559094
O	3.630277	-0.368118	-0.686249
N	-2.281894	-0.918484	-0.398048
N	-4.050524	-0.479959	1.086487
C	3.320647	1.284031	1.442338
C	-0.978735	-1.461208	-0.607422
C	-4.755471	0.050486	0.035379
C	-2.807647	-1.043840	0.873775
C	4.427208	0.528324	2.159393
C	2.586279	2.206412	2.408709
C	1.412566	-1.224467	-0.458872
C	0.130330	-0.721280	-0.251442
C	-2.919352	-0.333619	-1.485972
C	-4.249916	0.142001	-1.203513
C	3.778217	2.141486	0.259290
C	-0.838097	-2.717295	-1.170316
C	2.583386	-0.384280	-0.093442
C	1.546738	-2.491221	-1.029630
C	-4.557157	-0.577760	2.458642
C	0.427786	-3.233748	-1.376389
C	-6.168203	0.533928	0.281224
C	5.611900	3.250177	-0.715273
C	7.096867	3.252331	-0.619432
C	7.848360	2.540266	0.209183
H	3.981693	-0.130705	2.905361
H	5.042409	-0.074174	1.494607
H	5.076904	1.222533	2.690812
H	2.242348	1.645204	3.278107
H	3.256418	2.990420	2.761099
H	1.725458	2.680224	1.936784
H	-0.005641	0.263183	0.176116
H	-4.809655	0.560928	-2.024396
H	-1.709818	-3.298037	-1.442033
H	-5.223394	0.242756	2.691476
H	-5.065314	-1.525855	2.623862
H	-3.721972	-0.504520	3.146027
H	0.543371	-4.219458	-1.804953
H	5.223270	4.266664	-0.599605
H	5.307200	2.900975	-1.706410
H	7.569297	3.916421	-1.336237
H	8.926831	2.621027	0.173880
H	7.441961	1.856969	0.943461

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	1.723933
F2	C29	1.333189
F3	C29	1.334180
F4	C29	1.327348
O5	C13	1.439066
O5	C25	1.325399
O6	C30	1.426960
O6	C23	1.316720
O7	C16	1.209779
O8	C21	1.212668
O9	C23	1.203790
O10	C25	1.203188
N11	C16	1.381906
N11	C14	1.427099
N11	C21	1.389963
N12	C15	1.372279
N12	C16	1.381286
N12	C27	1.465964
C13	C18	1.524453
C13	C17	1.519782
C13	C23	1.531079
C14	C24	1.383612
C14	C20	1.379942
C15	C22	1.341199
C15	C29	1.513264
C17	H35	1.089237
C17	H34	1.087850
C17	H33	1.090537
C18	H37	1.089924
C18	H38	1.090057
C18	H36	1.090457
C19	C26	1.395863
C19	C20	1.392966
C19	C25	1.486699
C20	H39	1.081879
C21	C22	1.440971
C22	H40	1.078265
C24	C28	1.382624
C24	H41	1.082122
C26	C28	1.386954
C27	H44	1.084157
C27	H43	1.088304
C27	H42	1.082280
C28	H45	1.081042
C30	C31	1.488058
C30	H46	1.094376
C30	H47	1.094137
C31	H48	1.085364
C31	C32	1.326040
C32	H49	1.082067
C32	H50	1.082229

Solvation input


CPCM Dielectric	-0.04829135Eh
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	-2093.81636601	Eh
Nuclear Repulsion	3469.77306816	Eh
Electronic Energy	-5563.58943417	Eh
One Electron Energy	-9777.30324343	Eh
Two Electron Energy	4213.71380926	Eh
Potential Energy	-4180.65074461	Eh
Kinetic Energy	2086.83437860	Eh
Virial Ratio	2.00334573
Dispersion correction	-0.026645103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.14407	-49.63166	-1.48759
y	17.14319	-16.52935	0.61384
z	15.59752	-13.31974	2.27778
μ [Debye]			7.08884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81636601	Eh
Final Single Point Energy	-2093.84301112
CPCM Dielectric	-0.04829135	Eh
Nuclear Repulsion	3469.77306816	Eh
Dispersion correction	-0.026645103	Eh

Report data

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