butafenacil_CONF79_octanol

Title:	butafenacil_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364796
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_CONF79_octanol
Cl	3.303309	-1.929232	-1.748990
F	-6.932045	0.800125	-0.419618
F	-7.008747	-1.033836	0.675207
F	-6.483802	0.809465	1.675699
O	3.460522	-0.497337	0.818746
O	5.083947	1.260911	-0.388001
O	-2.189679	-2.068570	1.379201
O	-2.379835	0.815474	-2.097025
O	5.304367	2.398491	1.526530
O	2.311533	1.409102	0.635030
N	-2.291301	-0.622218	-0.348085
N	-4.152909	-0.969621	1.045046
C	4.506136	0.122874	1.596156
C	-0.935331	-0.938620	-0.662798
C	-4.874418	-0.128399	0.234320
C	-2.840880	-1.275735	0.737871
C	5.656336	-0.876851	1.584073
C	4.030606	0.377114	3.015514
C	1.417269	-0.559035	-0.324857
C	0.088749	-0.250722	-0.045182
C	-2.951328	0.283266	-1.169224
C	-4.333850	0.496724	-0.822063
C	4.982168	1.410900	0.919176
C	-0.657710	-1.921565	-1.596945
C	2.441694	0.231516	0.410405
C	1.690226	-1.545309	-1.271860
C	-4.710000	-1.649878	2.217851
C	0.656701	-2.215787	-1.909775
C	-6.338390	0.110801	0.547558
C	5.529117	2.378292	-1.180806
C	4.419754	3.345145	-1.429637
C	3.933419	3.585213	-2.640260
H	5.975824	-1.124054	0.572131
H	6.510587	-0.465114	2.121166
H	5.358029	-1.797251	2.087031
H	3.223921	1.105535	3.071881
H	3.685203	-0.558234	3.455888
H	4.854594	0.741033	3.627772
H	-0.142022	0.522213	0.676397
H	-4.903122	1.164121	-1.449211
H	-1.460991	-2.455125	-2.087899
H	-5.231976	-2.561665	1.934503
H	-3.898100	-1.912556	2.885640
H	-5.372300	-0.994866	2.772043
H	0.876296	-2.967597	-2.654993
H	5.877195	1.937231	-2.113674
H	6.379944	2.860883	-0.695429
H	4.023024	3.878403	-0.571990
H	3.146972	4.312200	-2.797513
H	4.310047	3.077366	-3.521059

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	1.725424
F2	C29	1.327789
F3	C29	1.332616
F4	C29	1.334908
O5	C13	1.443030
O5	C25	1.317566
O6	C30	1.440575
O6	C23	1.319685
O7	C16	1.209940
O8	C21	1.212709
O9	C23	1.203340
O10	C25	1.205864
N11	C14	1.427519
N11	C21	1.389175
N11	C16	1.381456
N12	C27	1.465801
N12	C16	1.381840
N12	C15	1.373137
C13	C17	1.523993
C13	C18	1.518336
C13	C23	1.530986
C14	C20	1.379635
C14	C24	1.384155
C15	C29	1.516097
C15	C22	1.341245
C17	H35	1.090454
C17	H33	1.089591
C17	H34	1.089835
C18	H38	1.089152
C18	H36	1.088354
C18	H37	1.090004
C19	C26	1.394294
C19	C20	1.392207
C19	C25	1.488297
C20	H39	1.082294
C21	C22	1.441337
C22	H40	1.078334
C24	C28	1.382789
C24	H41	1.082119
C26	C28	1.387318
C27	H43	1.083570
C27	H44	1.083887
C27	H42	1.088164
C28	H45	1.081106
C30	H47	1.091967
C30	C31	1.492450
C30	H46	1.089007
C31	C32	1.326560
C31	H48	1.085042
C32	H50	1.084234
C32	H49	1.082468

Solvation input


CPCM Dielectric	-0.04690747Eh
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	-2093.81556945	Eh
Nuclear Repulsion	3503.86510577	Eh
Electronic Energy	-5597.68067522	Eh
One Electron Energy	-9845.58438719	Eh
Two Electron Energy	4247.90371197	Eh
Potential Energy	-4180.64076984	Eh
Kinetic Energy	2086.82520039	Eh
Virial Ratio	2.00334976
Dispersion correction	-0.027736188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.82955	-47.28310	-1.45355
y	6.83800	-8.61432	-1.77632
z	7.44208	-7.12661	0.31547
μ [Debye]			5.88888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81556945	Eh
Final Single Point Energy	-2093.84330564
CPCM Dielectric	-0.04690747	Eh
Nuclear Repulsion	3503.86510577	Eh
Dispersion correction	-0.027736188	Eh

Report data

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