butafenacil_CONF91_water

Title:	butafenacil_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364586
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_CONF91_water
Cl	3.360926	-2.394124	0.820300
F	-6.776446	-0.537438	-1.976394
F	-6.984270	-0.231343	0.134610
F	-6.488170	1.420212	-1.162742
O	3.609026	-0.029454	-0.832884
O	4.754200	1.082169	1.287102
O	-2.312570	0.177060	1.676398
O	-2.136043	-1.895423	-2.341179
O	5.282604	2.907229	0.103127
O	2.240830	1.607570	-0.174836
N	-2.225061	-0.836639	-0.340815
N	-4.167048	0.279518	0.367151
C	4.709147	0.874700	-1.063211
C	-0.868921	-1.200624	-0.080511
C	-4.804969	-0.186265	-0.755277
C	-2.870990	-0.108119	0.639239
C	4.481370	1.697127	-2.319006
C	5.932148	-0.022060	-1.220900
C	1.470966	-0.628203	-0.087154
C	0.139673	-0.289186	-0.315170
C	-2.791136	-1.266029	-1.533243
C	-4.179964	-0.920017	-1.688653
C	4.923034	1.758722	0.168041
C	-0.575261	-2.464379	0.401155
C	2.473101	0.436307	-0.358938
C	1.759868	-1.901272	0.408545
C	-4.802192	1.120259	1.387066
C	0.739847	-2.809884	0.651851
C	-6.277421	0.122514	-0.938857
C	4.900505	1.767505	2.548824
C	3.658891	2.522805	2.893515
C	2.855367	2.164808	3.886671
H	5.392028	2.231844	-2.581756
H	4.245263	1.030921	-3.147793
H	3.678306	2.423553	-2.220070
H	6.823637	0.589537	-1.352468
H	6.081455	-0.665743	-0.354991
H	5.822849	-0.648902	-2.105834
H	-0.104263	0.694972	-0.693282
H	-4.684486	-1.281514	-2.570112
H	-1.364745	-3.178712	0.592673
H	-4.048702	1.759210	1.831418
H	-5.540563	1.776134	0.945408
H	-5.258244	0.516995	2.167811
H	0.970416	-3.789200	1.047034
H	5.773984	2.419854	2.516746
H	5.088728	0.977347	3.272838
H	3.432238	3.402659	2.301271
H	1.968135	2.735241	4.128659
H	3.055266	1.292244	4.497445

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	1.725060
F2	C29	1.327044
F3	C29	1.333110
F4	C29	1.333627
O5	C25	1.316011
O5	C13	1.442502
O6	C23	1.318532
O6	C30	1.443272
O7	C16	1.211965
O8	C21	1.215748
O9	C23	1.205227
O10	C25	1.208181
N11	C21	1.388057
N11	C14	1.428061
N11	C16	1.381474
N12	C16	1.379877
N12	C15	1.372495
N12	C27	1.466451
C13	C18	1.524722
C13	C23	1.530759
C13	C17	1.518318
C14	C20	1.379509
C14	C24	1.383949
C15	C29	1.515639
C15	C22	1.341721
C17	H35	1.087380
C17	H33	1.088236
C17	H34	1.089250
C18	H38	1.089947
C18	H36	1.089088
C18	H37	1.089229
C19	C26	1.396383
C19	C20	1.392575
C19	C25	1.487052
C20	H39	1.082146
C21	C22	1.439694
C22	H40	1.078050
C24	C28	1.382654
C24	H41	1.081774
C26	C28	1.387522
C27	H42	1.083261
C27	H43	1.081862
C27	H44	1.086956
C28	H45	1.080922
C30	C31	1.493618
C30	H46	1.090667
C30	H47	1.088106
C31	H48	1.084559
C31	C32	1.326715
C32	H49	1.082189
C32	H50	1.083685

Solvation input


CPCM Dielectric	-0.05767818Eh
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	-2093.80512847	Eh
Nuclear Repulsion	3521.13331889	Eh
Electronic Energy	-5614.93844737	Eh
One Electron Energy	-9880.23530504	Eh
Two Electron Energy	4265.29685768	Eh
Potential Energy	-4180.63066010	Eh
Kinetic Energy	2086.82553163	Eh
Virial Ratio	2.00334460
Dispersion correction	-0.028084125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.04649	-45.67149	-1.62500
y	14.14469	-15.07395	-0.92927
z	9.23318	-8.49382	0.73936
μ [Debye]			5.11579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80512847	Eh
Final Single Point Energy	-2093.8332126
CPCM Dielectric	-0.05767818	Eh
Nuclear Repulsion	3521.13331889	Eh
Dispersion correction	-0.028084125	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License