butafenacil_CONF637_water

Title:	butafenacil_CONF637_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364644
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_CONF637_water
Cl	3.421002	-3.541965	0.664112
F	-6.535919	0.266573	-0.623795
F	-5.477738	2.139225	-0.409359
F	-5.646285	1.205700	-2.328409
O	3.014334	0.228358	-1.070343
O	2.867757	2.291104	0.568816
O	-2.041908	-0.580932	1.864914
O	-1.582245	-1.425470	-2.556493
O	5.100205	2.527633	0.538393
O	3.879020	-0.521627	0.853090
N	-1.830844	-1.022645	-0.340019
N	-3.756619	0.026098	0.502680
C	4.015245	1.260211	-1.205555
C	-0.561570	-1.623206	-0.081487
C	-4.183433	0.207499	-0.789474
C	-2.515017	-0.522566	0.750476
C	3.504395	2.164358	-2.321267
C	5.364332	0.669704	-1.572802
C	1.829244	-1.424915	0.048551
C	0.583275	-0.859298	-0.199575
C	-2.250639	-0.946282	-1.660701
C	-3.495569	-0.248879	-1.847096
C	4.078234	2.079196	0.085847
C	-0.484812	-2.961559	0.261158
C	3.028040	-0.548481	0.000504
C	1.900956	-2.771288	0.399305
C	-4.500882	0.467548	1.687684
C	0.751520	-3.539242	0.494833
C	-5.474415	0.962293	-1.035169
C	2.687954	3.015756	1.802188
C	2.342572	2.055330	2.889414
C	1.176997	2.071240	3.522771
H	4.181101	3.007772	-2.451837
H	3.471660	1.612547	-3.260664
H	2.508407	2.552345	-2.111292
H	6.059364	1.467010	-1.831118
H	5.808716	0.078824	-0.775232
H	5.253173	0.036893	-2.452913
H	0.504633	0.187328	-0.463153
H	-3.835770	-0.106290	-2.860061
H	-1.381499	-3.560766	0.343583
H	-4.228926	1.482362	1.970046
H	-5.569063	0.400978	1.523965
H	-4.272781	-0.199332	2.511527
H	0.816957	-4.587633	0.749768
H	1.874598	3.717392	1.621470
H	3.585911	3.585411	2.041945
H	3.105393	1.332855	3.162678
H	0.959170	1.376361	4.323117
H	0.400105	2.782867	3.268457

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	1.724705
F2	C29	1.334184
F3	C29	1.332973
F4	C29	1.327123
O5	C25	1.323019
O5	C13	1.443893
O6	C30	1.441755
O6	C23	1.320386
O7	C16	1.212110
O8	C21	1.216065
O9	C23	1.204292
O10	C25	1.204903
N11	C21	1.387898
N11	C14	1.427785
N11	C16	1.381069
N12	C27	1.467324
N12	C15	1.372858
N12	C16	1.379859
C13	C18	1.517763
C13	C23	1.530498
C13	C17	1.524225
C14	C24	1.383650
C14	C20	1.381365
C15	C29	1.515492
C15	C22	1.341642
C17	H34	1.089970
C17	H35	1.089319
C17	H33	1.089186
C18	H36	1.088804
C18	H37	1.087536
C18	H38	1.089680
C19	C25	1.485785
C19	C26	1.393159
C19	C20	1.390657
C20	H39	1.082166
C21	C22	1.439085
C22	H40	1.078038
C24	H41	1.081615
C24	C28	1.384499
C26	C28	1.385670
C27	H44	1.084194
C27	H42	1.087904
C27	H43	1.082703
C28	H45	1.080924
C30	C31	1.491230
C30	H47	1.090100
C30	H46	1.089266
C31	C32	1.326635
C31	H48	1.085605
C32	H49	1.082062
C32	H50	1.083813

Solvation input


CPCM Dielectric	-0.05908268Eh
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	-2093.80573983	Eh
Nuclear Repulsion	3571.37222369	Eh
Electronic Energy	-5665.17796352	Eh
One Electron Energy	-9980.05210321	Eh
Two Electron Energy	4314.87413969	Eh
Potential Energy	-4180.61958039	Eh
Kinetic Energy	2086.81384055	Eh
Virial Ratio	2.00335051
Dispersion correction	-0.028135425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.94867	-33.58199	-3.63332
y	16.24456	-15.23812	1.00643
z	7.60854	-7.86518	-0.25665
μ [Debye]			9.60510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80573983	Eh
Final Single Point Energy	-2093.83387526
CPCM Dielectric	-0.05908268	Eh
Nuclear Repulsion	3571.37222369	Eh
Dispersion correction	-0.028135425	Eh

Report data

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