butafenacil_CONF734_water

Title:	butafenacil_CONF734_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364615
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_CONF734_water
Cl	3.355469	-3.720889	0.510153
F	-6.056645	0.554662	-2.150775
F	-6.395828	0.717372	-0.043097
F	-5.253789	2.226773	-1.079872
O	2.830495	0.235045	-0.955950
O	2.745621	1.977618	1.010964
O	-1.864503	-0.363903	1.791433
O	-2.018538	-2.106660	-2.380407
O	4.936777	2.402393	0.827816
O	3.837658	-0.757742	0.778193
N	-1.921046	-1.187578	-0.309894
N	-3.571771	0.305978	0.445755
C	3.793120	1.309083	-0.992988
C	-0.650781	-1.799733	-0.087929
C	-4.220211	0.140971	-0.752757
C	-2.423475	-0.410453	0.716964
C	3.192158	2.352125	-1.928895
C	5.133930	0.829640	-1.519944
C	1.743901	-1.582605	0.004691
C	0.487105	-1.025289	-0.206366
C	-2.526337	-1.385807	-1.542976
C	-3.760142	-0.667044	-1.719552
C	3.913196	1.937807	0.395392
C	-0.558419	-3.146099	0.215370
C	2.928193	-0.686225	-0.008886
C	1.831156	-2.942041	0.304319
C	-4.079068	1.142092	1.539987
C	0.688301	-3.720235	0.397708
C	-5.495678	0.916692	-1.003999
C	2.679751	2.592163	2.311476
C	2.691226	4.080113	2.208141
C	3.555834	4.848097	2.856598
H	2.210228	2.685323	-1.595688
H	3.848330	3.219469	-1.983030
H	3.098451	1.941440	-2.933947
H	5.653165	0.161992	-0.837245
H	4.983616	0.310204	-2.465460
H	5.780294	1.682502	-1.717298
H	0.391294	0.026684	-0.440769
H	-4.272795	-0.788869	-2.659974
H	-1.447879	-3.754541	0.307385
H	-4.815257	0.605839	2.134137
H	-3.251063	1.417623	2.180587
H	-4.502918	2.064047	1.163058
H	0.766893	-4.775691	0.617230
H	3.484033	2.222631	2.949658
H	1.733035	2.240940	2.720742
H	1.919967	4.525966	1.587995
H	3.512073	5.927248	2.791497
H	4.335837	4.427733	3.480452

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	1.724095
F2	C29	1.326968
F3	C29	1.331665
F4	C29	1.334383
O5	C13	1.442767
O5	C25	1.324845
O6	C30	1.439908
O6	C23	1.320509
O7	C16	1.212064
O8	C21	1.216051
O9	C23	1.204387
O10	C25	1.204880
N11	C14	1.427437
N11	C21	1.387863
N11	C16	1.382315
N12	C27	1.467576
N12	C15	1.372637
N12	C16	1.380366
C13	C18	1.518328
C13	C23	1.528827
C13	C17	1.524800
C14	C24	1.383193
C14	C20	1.381512
C15	C29	1.513830
C15	C22	1.341359
C17	H34	1.088934
C17	H33	1.089144
C17	H35	1.089758
C18	H36	1.086939
C18	H37	1.089224
C18	H38	1.088168
C19	C25	1.485338
C19	C26	1.394796
C19	C20	1.390929
C20	H39	1.082022
C21	C22	1.438775
C22	H40	1.077983
C24	C28	1.384626
C24	H41	1.081576
C26	C28	1.385794
C27	H43	1.082533
C27	H44	1.082463
C27	H42	1.087454
C28	H45	1.080904
C30	C31	1.491578
C30	H46	1.091192
C30	H47	1.089554
C31	C32	1.325837
C31	H48	1.085452
C32	H49	1.081998
C32	H50	1.083653

Solvation input


CPCM Dielectric	-0.05956564Eh
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	-2093.80596084	Eh
Nuclear Repulsion	3536.80132266	Eh
Electronic Energy	-5630.60728350	Eh
One Electron Energy	-9910.62968145	Eh
Two Electron Energy	4280.02239796	Eh
Potential Energy	-4180.64278328	Eh
Kinetic Energy	2086.83682245	Eh
Virial Ratio	2.00333957
Dispersion correction	-0.027316925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.89934	-37.29799	-3.39864
y	24.35779	-22.77359	1.58421
z	7.48482	-7.66404	-0.17922
μ [Debye]			9.54194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80596084	Eh
Final Single Point Energy	-2093.83327776
CPCM Dielectric	-0.05956564	Eh
Nuclear Repulsion	3536.80132266	Eh
Dispersion correction	-0.027316925	Eh

Report data

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