butafenacil_CONF17_water

Title:	butafenacil_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364745
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_CONF17_water
Cl	3.444938	-3.139409	-0.745908
F	-5.985173	1.904069	-0.848798
F	-6.729564	-0.091296	-0.601658
F	-6.209907	1.101801	1.120724
O	3.980061	-0.487883	0.178827
O	3.888424	2.031268	-0.561364
O	-2.425973	-2.165188	1.321550
O	-1.386928	0.820894	-1.912889
O	4.898316	2.670581	1.338718
O	2.532007	0.488628	1.561966
N	-1.938494	-0.725218	-0.347245
N	-4.094483	-0.806352	0.586008
C	5.056103	0.369806	0.616724
C	-0.631181	-1.291956	-0.427917
C	-4.438524	0.265888	-0.198815
C	-2.801350	-1.287552	0.574578
C	6.171494	0.154176	-0.399390
C	5.526872	-0.004078	2.010308
C	1.725512	-1.158344	0.070666
C	0.430926	-0.649652	0.170649
C	-2.227913	0.359001	-1.164579
C	-3.573592	0.852720	-1.040713
C	4.590263	1.826284	0.536865
C	-0.434023	-2.469497	-1.128137
C	2.781691	-0.319512	0.697673
C	1.912819	-2.358139	-0.620726
C	-5.000918	-1.437041	1.552533
C	0.836673	-3.007319	-1.209619
C	-5.855255	0.799053	-0.126507
C	3.158273	3.256841	-0.761900
C	1.707481	2.916590	-0.841576
C	0.783313	3.461211	-0.061463
H	7.007504	0.815443	-0.175266
H	6.532253	-0.872907	-0.341791
H	5.842450	0.350053	-1.419133
H	6.437582	0.542742	2.251221
H	4.793810	0.202487	2.786737
H	5.769580	-1.066320	2.035267
H	0.260487	0.272394	0.710262
H	-3.849899	1.693555	-1.656353
H	-1.263269	-2.974476	-1.605345
H	-4.980738	-0.916414	2.507539
H	-6.013355	-1.477489	1.170792
H	-4.687020	-2.462390	1.707393
H	0.989842	-3.937613	-1.738227
H	3.518684	3.673880	-1.703269
H	3.361405	3.975603	0.031286
H	1.418931	2.191825	-1.597050
H	-0.263160	3.205120	-0.167258
H	1.034410	4.187371	0.702671

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	1.724367
F2	C29	1.326515
F3	C29	1.335255
F4	C29	1.331548
O5	C13	1.444040
O5	C25	1.316678
O6	C30	1.440612
O6	C23	1.319357
O7	C16	1.212073
O8	C21	1.216786
O9	C23	1.204451
O10	C25	1.209312
N11	C14	1.427154
N11	C16	1.382208
N11	C21	1.388283
N12	C27	1.467503
N12	C16	1.379811
N12	C15	1.372592
C13	C18	1.517725
C13	C17	1.524166
C13	C23	1.531245
C14	C20	1.378008
C14	C24	1.384118
C15	C29	1.515460
C15	C22	1.342115
C17	H35	1.089272
C17	H34	1.090121
C17	H33	1.089228
C18	H38	1.089903
C18	H37	1.087608
C18	H36	1.089240
C19	C26	1.397360
C19	C25	1.487377
C19	C20	1.394531
C20	H39	1.081850
C21	C22	1.438733
C22	H40	1.078129
C24	C28	1.382230
C24	H41	1.081841
C26	C28	1.387919
C27	H42	1.087886
C27	H43	1.082770
C27	H44	1.083445
C28	H45	1.080895
C30	H46	1.090868
C30	C31	1.492286
C30	H47	1.089507
C31	H48	1.085950
C31	C32	1.326377
C32	H49	1.082534
C32	H50	1.083632

Solvation input


CPCM Dielectric	-0.05606560Eh
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	-2093.80357348	Eh
Nuclear Repulsion	3575.55814305	Eh
Electronic Energy	-5669.36171653	Eh
One Electron Energy	-9988.88078022	Eh
Two Electron Energy	4319.51906370	Eh
Potential Energy	-4180.62020403	Eh
Kinetic Energy	2086.81663055	Eh
Virial Ratio	2.00334813
Dispersion correction	-0.029771220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.22722	-39.42209	-2.19487
y	8.84779	-9.89809	-1.05029
z	5.05436	-6.09936	-1.04501
μ [Debye]			6.73102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80357348	Eh
Final Single Point Energy	-2093.8333447
CPCM Dielectric	-0.0560656	Eh
Nuclear Repulsion	3575.55814305	Eh
Dispersion correction	-0.029771220	Eh

Report data

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