butafenacil_CONF433_water

Title:	butafenacil_CONF433_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364694
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_CONF433_water
Cl	3.432170	-3.673283	0.400023
F	-5.115041	2.521371	-0.896659
F	-5.933160	0.887637	-2.017277
F	-6.194085	0.942939	0.107000
O	3.138501	0.225718	-0.984567
O	2.787358	2.082197	0.804115
O	-1.704968	-0.304882	1.792050
O	-1.821531	-1.639408	-2.529442
O	4.973258	2.581090	0.866511
O	3.922702	-0.667679	0.914929
N	-1.748861	-0.937929	-0.375198
N	-3.377168	0.517841	0.492362
C	4.103170	1.298191	-0.981909
C	-0.501445	-1.604548	-0.184183
C	-4.039489	0.437843	-0.706876
C	-2.249182	-0.245050	0.710313
C	3.638863	2.248166	-2.080444
C	5.503326	0.788937	-1.274503
C	1.891947	-1.478176	-0.023882
C	0.662872	-0.861512	-0.224392
C	-2.340924	-1.009532	-1.628183
C	-3.581098	-0.287356	-1.738663
C	4.025905	2.043620	0.352345
C	-0.459129	-2.972256	0.020163
C	3.106201	-0.623071	0.030314
C	1.929473	-2.853373	0.190894
C	-3.831900	1.311452	1.640103
C	0.762411	-3.600515	0.197235
C	-5.334046	1.204837	-0.876355
C	2.491604	2.638864	2.100304
C	1.597193	1.679711	2.807492
C	0.369170	1.983123	3.206632
H	3.690689	1.749402	-3.048328
H	2.617461	2.591861	-1.920053
H	4.292784	3.118322	-2.117257
H	6.178148	1.629963	-1.423651
H	5.910502	0.165315	-0.482412
H	5.491831	0.213032	-2.199609
H	0.610881	0.207451	-0.385429
H	-4.105671	-0.343626	-2.678870
H	-1.369774	-3.555499	0.041313
H	-2.965690	1.630215	2.209417
H	-4.336662	2.212149	1.315437
H	-4.485508	0.729987	2.286548
H	0.801155	-4.670737	0.344061
H	2.008931	3.604989	1.948281
H	3.413319	2.798260	2.661133
H	2.013676	0.698873	3.016141
H	-0.234275	1.275515	3.758722
H	-0.069357	2.955705	3.016017

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	1.724554
F2	C29	1.334780
F3	C29	1.327123
F4	C29	1.332383
O5	C25	1.323431
O5	C13	1.442495
O6	C30	1.441338
O6	C23	1.318933
O7	C16	1.212396
O8	C21	1.216051
O9	C23	1.204458
O10	C25	1.204661
N11	C21	1.387673
N11	C16	1.381570
N11	C14	1.427205
N12	C15	1.372312
N12	C27	1.467620
N12	C16	1.379079
C13	C18	1.518350
C13	C23	1.530316
C13	C17	1.524734
C14	C20	1.381794
C14	C24	1.383536
C15	C29	1.514226
C15	C22	1.341872
C17	H33	1.090069
C17	H34	1.089547
C17	H35	1.089100
C18	H36	1.088556
C18	H38	1.089780
C18	H37	1.087246
C19	C25	1.486121
C19	C26	1.392373
C19	C20	1.389642
C20	H39	1.082274
C21	C22	1.439366
C22	H40	1.078115
C24	C28	1.385000
C24	H41	1.081616
C26	C28	1.385747
C27	H42	1.084457
C27	H44	1.087748
C27	H43	1.082334
C28	H45	1.080941
C30	H47	1.090640
C30	H46	1.090634
C30	C31	1.489987
C31	H48	1.085834
C31	C32	1.326428
C32	H49	1.081507
C32	H50	1.083769

Solvation input


CPCM Dielectric	-0.05784956Eh
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	-2093.80550127	Eh
Nuclear Repulsion	3606.00128586	Eh
Electronic Energy	-5699.80678713	Eh
One Electron Energy	-10048.99018356	Eh
Two Electron Energy	4349.18339643	Eh
Potential Energy	-4180.63194974	Eh
Kinetic Energy	2086.82644847	Eh
Virial Ratio	2.00334434
Dispersion correction	-0.029718464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.34239	-32.63716	-3.29477
y	16.85272	-15.43919	1.41353
z	7.99521	-8.25080	-0.25559
μ [Debye]			9.13597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80550127	Eh
Final Single Point Energy	-2093.83521973
CPCM Dielectric	-0.05784956	Eh
Nuclear Repulsion	3606.00128586	Eh
Dispersion correction	-0.029718464	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License