butafenacil_CONF464_water

Title:	butafenacil_CONF464_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364684
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_CONF464_water
Cl	3.337330	-3.491861	0.321607
F	-5.975171	1.780991	-0.157501
F	-6.096464	0.890752	-2.101265
F	-6.697322	-0.240711	-0.384414
O	2.842637	0.615022	-0.991858
O	3.483810	2.082961	1.119142
O	-2.056805	-0.567797	1.833135
O	-1.657403	-0.992122	-2.651224
O	5.608683	2.241028	0.440334
O	4.028748	-0.654414	0.409585
N	-1.887833	-0.830934	-0.402518
N	-3.884344	-0.070146	0.574777
C	3.915243	1.565918	-1.140930
C	-0.608655	-1.436994	-0.215747
C	-4.389692	0.119894	-0.687510
C	-2.579665	-0.486899	0.742374
C	3.272723	2.790902	-1.780959
C	5.010648	1.002596	-2.030705
C	1.792628	-1.279052	-0.139369
C	0.543365	-0.685056	-0.318862
C	-2.350834	-0.680812	-1.702070
C	-3.684241	-0.145853	-1.797214
C	4.452516	1.973977	0.230670
C	-0.544709	-2.794200	0.050068
C	3.012937	-0.433953	-0.200053
C	1.847638	-2.648017	0.133800
C	-4.615906	0.241412	1.807086
C	0.685307	-3.399702	0.220216
C	-5.803342	0.644768	-0.830910
C	3.821302	2.389233	2.470401
C	2.663059	2.077660	3.352422
C	1.514152	1.517584	2.997094
H	2.903922	2.542240	-2.776094
H	2.442067	3.171359	-1.187425
H	4.011170	3.584520	-1.886404
H	5.729990	1.781695	-2.276842
H	5.550391	0.175472	-1.574032
H	4.572582	0.655324	-2.965984
H	0.468399	0.374084	-0.522722
H	-4.086652	0.005367	-2.785935
H	-1.450114	-3.381942	0.122185
H	-4.245357	-0.392787	2.602995
H	-4.478642	1.281704	2.093349
H	-5.670439	0.021057	1.702472
H	0.740109	-4.460699	0.418901
H	4.090627	3.445937	2.553679
H	4.692434	1.809418	2.788781
H	2.832571	2.346743	4.389799
H	0.746387	1.331022	3.735877
H	1.282592	1.225289	1.980895

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	1.722361
F2	C29	1.331919
F3	C29	1.326737
F4	C29	1.335152
O5	C25	1.325257
O5	C13	1.441149
O6	C30	1.426045
O6	C23	1.318958
O7	C16	1.212306
O8	C21	1.215999
O9	C23	1.204989
O10	C25	1.205045
N11	C14	1.427756
N11	C21	1.387711
N11	C16	1.381220
N12	C27	1.466573
N12	C15	1.372902
N12	C16	1.379840
C13	C18	1.519521
C13	C17	1.524157
C13	C23	1.528549
C14	C20	1.379563
C14	C24	1.384469
C15	C29	1.514748
C15	C22	1.341539
C17	H35	1.089152
C17	H34	1.089504
C17	H33	1.090019
C18	H36	1.088592
C18	H37	1.088121
C18	H38	1.089608
C19	C25	1.485607
C19	C26	1.397037
C19	C20	1.394886
C20	H39	1.081183
C21	C22	1.439864
C22	H40	1.078133
C24	H41	1.081850
C24	C28	1.381493
C26	C28	1.386907
C27	H43	1.087656
C27	H44	1.082377
C27	H42	1.083045
C28	H45	1.080830
C30	H47	1.093811
C30	H46	1.093661
C30	C31	1.488813
C31	H48	1.085030
C31	C32	1.326624
C32	H50	1.082459
C32	H49	1.081697

Solvation input


CPCM Dielectric	-0.05905672Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80660692	Eh
Nuclear Repulsion	3560.16459294	Eh
Electronic Energy	-5653.97119986	Eh
One Electron Energy	-9957.49333800	Eh
Two Electron Energy	4303.52213814	Eh
Potential Energy	-4180.62376782	Eh
Kinetic Energy	2086.81716090	Eh
Virial Ratio	2.00334933
Dispersion correction	-0.028583549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.14495	-35.81919	-3.67424
y	17.75774	-16.79614	0.96161
z	8.40231	-8.07610	0.32620
μ [Debye]			9.68926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80660692	Eh
Final Single Point Energy	-2093.83519047
CPCM Dielectric	-0.05905672	Eh
Nuclear Repulsion	3560.16459294	Eh
Dispersion correction	-0.028583549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License