butafenacil_CONF227_octanol

Title:	butafenacil_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364928
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_CONF227_octanol
Cl	3.392910	-3.200956	-0.306044
F	-6.748694	0.078476	0.630117
F	-6.065657	1.760912	-0.534558
F	-6.736166	-0.021362	-1.510077
O	3.709550	-0.347446	-0.084896
O	3.331341	1.918077	1.195049
O	-1.769035	0.017722	1.561047
O	-2.513457	-2.270327	-2.270780
O	4.678910	3.027242	-0.208161
O	2.388820	0.871348	-1.407087
N	-2.141220	-1.111630	-0.356543
N	-3.813926	0.248298	0.588070
C	4.776008	0.619100	-0.142521
C	-0.798046	-1.594119	-0.313339
C	-4.651874	-0.128509	-0.432856
C	-2.529849	-0.260560	0.662661
C	5.440957	0.629946	-1.508324
C	5.761188	0.174552	0.933492
C	1.565049	-1.171754	-0.538881
C	0.244674	-0.732948	-0.587994
C	-2.940331	-1.519708	-1.419706
C	-4.275170	-0.974748	-1.402415
C	4.246406	2.001064	0.245167
C	-0.546290	-2.920554	-0.009836
C	2.595541	-0.118357	-0.749303
C	1.808656	-2.520187	-0.268473
C	-4.203938	1.207666	1.625737
C	0.756248	-3.385949	-0.009785
C	-6.061944	0.429436	-0.458844
C	2.793237	3.137430	1.733900
C	3.736252	3.764924	2.705598
C	4.146979	5.022196	2.615985
H	5.719010	-0.387274	-1.785180
H	4.809218	1.041102	-2.292780
H	6.356194	1.219169	-1.471932
H	5.293130	0.115197	1.916081
H	6.167879	-0.806366	0.685320
H	6.591923	0.876950	0.992457
H	0.039138	0.302630	-0.825245
H	-4.937793	-1.272574	-2.199329
H	-1.358368	-3.597247	0.220490
H	-5.056097	0.848629	2.194859
H	-3.376612	1.326845	2.312847
H	-4.417353	2.181401	1.194285
H	0.953634	-4.428631	0.196984
H	1.877815	2.823482	2.236222
H	2.519593	3.825426	0.932050
H	4.056875	3.142163	3.535586
H	4.795836	5.458339	3.364725
H	3.842344	5.666503	1.799361

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	1.724737
F2	C29	1.334404
F3	C29	1.333632
F4	C29	1.327737
O5	C13	1.440439
O5	C25	1.317169
O6	C23	1.321555
O6	C30	1.437615
O7	C16	1.209701
O8	C21	1.212426
O9	C23	1.202334
O10	C25	1.206205
N11	C16	1.383521
N11	C14	1.427858
N11	C21	1.391194
N12	C16	1.383240
N12	C15	1.373474
N12	C27	1.466032
C13	C18	1.525125
C13	C17	1.519109
C13	C23	1.529904
C14	C24	1.383808
C14	C20	1.379970
C15	C29	1.516666
C15	C22	1.340922
C17	H35	1.089113
C17	H34	1.087895
C17	H33	1.090275
C18	H38	1.089477
C18	H37	1.090499
C18	H36	1.089992
C19	C26	1.396688
C19	C20	1.392247
C19	C25	1.488569
C20	H39	1.082107
C21	C22	1.441900
C22	H40	1.078351
C24	C28	1.383184
C24	H41	1.081866
C26	C28	1.387093
C27	H43	1.082031
C27	H44	1.086212
C27	H42	1.085810
C28	H45	1.081157
C30	H47	1.091413
C30	C31	1.492388
C30	H46	1.090361
C31	H48	1.086053
C31	C32	1.325692
C32	H50	1.083886
C32	H49	1.082519

Solvation input


CPCM Dielectric	-0.04544376Eh
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	-2093.81414614	Eh
Nuclear Repulsion	3502.00445959	Eh
Electronic Energy	-5595.81860573	Eh
One Electron Energy	-9841.44367151	Eh
Two Electron Energy	4245.62506577	Eh
Potential Energy	-4180.64563142	Eh
Kinetic Energy	2086.83148528	Eh
Virial Ratio	2.00334606
Dispersion correction	-0.027265331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.47358	-47.06462	-1.59104
y	19.88848	-20.01420	-0.12572
z	14.14071	-12.09417	2.04654
μ [Debye]			6.59671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81414614	Eh
Final Single Point Energy	-2093.84141147
CPCM Dielectric	-0.04544376	Eh
Nuclear Repulsion	3502.00445959	Eh
Dispersion correction	-0.027265331	Eh

Report data

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