butafenacil_CONF710_water

Title:	butafenacil_CONF710_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364622
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_CONF710_water
Cl	3.318589	-3.710967	0.500049
F	-6.173585	0.425358	-2.081978
F	-6.503107	0.498672	0.033607
F	-5.496152	2.122712	-0.967018
O	2.852081	0.264642	-0.995305
O	2.855625	1.960088	1.011393
O	-1.800276	-0.175817	1.736681
O	-2.048338	-2.079550	-2.358280
O	5.044242	2.370228	0.766140
O	3.890016	-0.786880	0.682874
N	-1.921689	-1.100766	-0.316588
N	-3.617592	0.331979	0.460979
C	3.838048	1.316972	-1.036068
C	-0.651032	-1.714722	-0.094468
C	-4.297724	0.106409	-0.711257
C	-2.413774	-0.301927	0.699040
C	3.238746	2.387708	-1.941164
C	5.158534	0.819626	-1.598065
C	1.749011	-1.544096	-0.030627
C	0.500424	-0.965860	-0.243217
C	-2.556802	-1.355842	-1.524141
C	-3.826119	-0.694457	-1.678296
C	4.003062	1.922212	0.358632
C	-0.580873	-3.053742	0.246398
C	2.955414	-0.677150	-0.069605
C	1.812012	-2.898938	0.298441
C	-4.147060	1.163547	1.548716
C	0.654813	-3.649952	0.427055
C	-5.629992	0.795941	-0.928796
C	2.834935	2.556669	2.322231
C	2.837428	4.046140	2.236717
C	3.727430	4.809551	2.855674
H	2.271308	2.734727	-1.579615
H	3.910919	3.242755	-1.996517
H	3.113446	1.994868	-2.950142
H	5.683058	0.140234	-0.930758
H	4.979521	0.308068	-2.543315
H	5.813586	1.664169	-1.804653
H	0.423580	0.081584	-0.502481
H	-4.361652	-0.865185	-2.598126
H	-1.482170	-3.639351	0.367335
H	-4.946738	0.653137	2.079040
H	-3.349243	1.366146	2.250866
H	-4.491929	2.120249	1.173407
H	0.714543	-4.700927	0.672367
H	3.663319	2.182549	2.925885
H	1.904996	2.196763	2.761281
H	2.038382	4.496373	1.656029
H	3.675118	5.889300	2.806809
H	4.534050	4.386164	3.442598

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	1.723314
F2	C29	1.327650
F3	C29	1.333011
F4	C29	1.334052
O5	C13	1.442633
O5	C25	1.324602
O6	C23	1.320660
O6	C30	1.440359
O7	C16	1.212016
O8	C21	1.215762
O9	C23	1.204507
O10	C25	1.204884
N11	C16	1.382676
N11	C14	1.428583
N11	C21	1.388026
N12	C16	1.381191
N12	C27	1.467996
N12	C15	1.373899
C13	C18	1.518841
C13	C23	1.529292
C13	C17	1.524742
C14	C24	1.383505
C14	C20	1.381583
C15	C29	1.515822
C15	C22	1.341254
C17	H34	1.089030
C17	H33	1.089530
C17	H35	1.089982
C18	H36	1.087197
C18	H37	1.089603
C18	H38	1.088588
C19	C26	1.395655
C19	C20	1.392308
C19	C25	1.486110
C20	H39	1.081786
C21	C22	1.439569
C22	H40	1.077975
C24	C28	1.383844
C24	H41	1.081619
C26	C28	1.385523
C27	H43	1.081930
C27	H44	1.084007
C27	H42	1.086852
C28	H45	1.080877
C30	H46	1.091139
C30	C31	1.491926
C30	H47	1.089534
C31	C32	1.325899
C31	H48	1.085533
C32	H49	1.082119
C32	H50	1.083685

Solvation input


CPCM Dielectric	-0.05879939Eh
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	-2093.80572188	Eh
Nuclear Repulsion	3529.17861802	Eh
Electronic Energy	-5622.98433990	Eh
One Electron Energy	-9895.50750336	Eh
Two Electron Energy	4272.52316346	Eh
Potential Energy	-4180.62011779	Eh
Kinetic Energy	2086.81439591	Eh
Virial Ratio	2.00335024
Dispersion correction	-0.027232147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.05304	-38.52601	-3.47297
y	24.88330	-23.34919	1.53411
z	7.18108	-7.24225	-0.06117
μ [Debye]			9.65171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80572188	Eh
Final Single Point Energy	-2093.83295402
CPCM Dielectric	-0.05879939	Eh
Nuclear Repulsion	3529.17861802	Eh
Dispersion correction	-0.027232147	Eh

Report data

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