butafenacil_CONF648_water

Title:	butafenacil_CONF648_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364641
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_CONF648_water
Cl	3.147750	-3.416194	-1.393073
F	-6.609410	0.885999	-0.804766
F	-6.764693	-0.420065	0.889105
F	-5.989862	1.582296	1.121396
O	2.494726	0.099682	0.898671
O	5.126934	2.377462	0.387511
O	-2.059608	-1.714965	1.726651
O	-2.306921	-0.431371	-2.606252
O	3.067215	2.393998	-0.488389
O	3.696254	-0.512301	-0.888337
N	-2.178994	-1.045438	-0.427652
N	-3.898137	-0.539773	1.091423
C	3.522639	0.972280	1.400838
C	-0.888602	-1.611921	-0.656233
C	-4.613669	-0.006050	0.047960
C	-2.678094	-1.139158	0.857599
C	4.694729	0.165887	1.937843
C	2.854628	1.760910	2.522711
C	1.505965	-1.403968	-0.559135
C	0.236456	-0.884076	-0.324194
C	-2.827745	-0.463773	-1.507889
C	-4.136490	0.051858	-1.204008
C	3.876184	1.976094	0.302519
C	-0.774573	-2.873246	-1.213645
C	2.694199	-0.575105	-0.223261
C	1.614297	-2.674585	-1.124057
C	-4.387160	-0.615953	2.472715
C	0.481113	-3.407327	-1.441880
C	-6.007285	0.517061	0.319051
C	5.594224	3.392690	-0.527849
C	5.230960	4.758888	-0.052507
C	6.138784	5.661340	0.296526
H	4.319637	-0.588222	2.629630
H	5.270425	-0.333017	1.162108
H	5.368567	0.810218	2.498606
H	3.544249	2.506476	2.916081
H	1.958310	2.272632	2.174488
H	2.582610	1.093169	3.339297
H	0.122941	0.102745	0.104357
H	-4.703958	0.475225	-2.016975
H	-1.656868	-3.446672	-1.464302
H	-4.944007	-1.534273	2.642330
H	-3.538487	-0.590309	3.145704
H	-5.001409	0.240090	2.717436
H	0.575810	-4.397773	-1.864078
H	5.199300	3.194897	-1.525702
H	6.674528	3.264529	-0.556648
H	4.175805	5.008655	-0.019033
H	5.852593	6.654538	0.614774
H	7.200267	5.444322	0.271393

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	1.724480
F2	C29	1.327266
F3	C29	1.332979
F4	C29	1.333712
O5	C13	1.438820
O5	C25	1.324333
O6	C30	1.444622
O6	C23	1.316319
O7	C16	1.212159
O8	C21	1.216022
O9	C23	1.206072
O10	C25	1.204319
N11	C16	1.381939
N11	C14	1.427678
N11	C21	1.387849
N12	C15	1.373194
N12	C16	1.379290
N12	C27	1.467281
C13	C18	1.525377
C13	C17	1.520671
C13	C23	1.529360
C14	C24	1.383709
C14	C20	1.380494
C15	C22	1.341073
C15	C29	1.513044
C17	H33	1.089928
C17	H35	1.087968
C17	H34	1.087242
C18	H37	1.089268
C18	H38	1.089351
C18	H36	1.089122
C19	C26	1.394755
C19	C20	1.391811
C19	C25	1.487187
C20	H39	1.081831
C21	C22	1.439108
C22	H40	1.078042
C24	C28	1.383503
C24	H41	1.081707
C26	C28	1.386372
C27	H43	1.083429
C27	H42	1.087272
C27	H44	1.081665
C28	H45	1.080834
C30	C31	1.491445
C30	H47	1.088261
C30	H46	1.091237
C31	H48	1.084830
C31	C32	1.326796
C32	H49	1.081494
C32	H50	1.083732

Solvation input


CPCM Dielectric	-0.05917823Eh
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	-2093.80635201	Eh
Nuclear Repulsion	3464.54341996	Eh
Electronic Energy	-5558.34977197	Eh
One Electron Energy	-9767.11230600	Eh
Two Electron Energy	4208.76253404	Eh
Potential Energy	-4180.63443627	Eh
Kinetic Energy	2086.82808427	Eh
Virial Ratio	2.00334396
Dispersion correction	-0.026415229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.84950	-46.21088	-1.36138
y	21.78780	-21.00792	0.77989
z	16.47224	-13.81162	2.66062
μ [Debye]			7.85103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80635201	Eh
Final Single Point Energy	-2093.83276723
CPCM Dielectric	-0.05917823	Eh
Nuclear Repulsion	3464.54341996	Eh
Dispersion correction	-0.026415229	Eh

Report data

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