butafenacil_CONF731_water

Title:	butafenacil_CONF731_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364616
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_CONF731_water
Cl	3.443677	-3.716500	0.115629
F	-5.620699	1.875335	0.621849
F	-5.315119	2.171566	-1.473611
F	-6.386075	0.441022	-0.797851
O	3.415816	0.006070	-0.732904
O	2.760668	2.193901	0.556593
O	-2.351775	-1.684816	1.706756
O	-1.073677	-0.012757	-2.305433
O	4.870200	2.499845	1.235635
O	3.663752	-0.620480	1.406213
N	-1.732507	-0.892815	-0.318245
N	-3.847713	-0.395097	0.583911
C	4.422505	1.040173	-0.641651
C	-0.493047	-1.593044	-0.202875
C	-4.057866	0.469497	-0.460869
C	-2.629029	-1.028006	0.727015
C	4.303439	1.821078	-1.945652
C	5.816396	0.458820	-0.495107
C	1.883893	-1.518270	0.101175
C	0.663598	-0.867262	0.006590
C	-1.916824	-0.080597	-1.431710
C	-3.157753	0.647547	-1.439374
C	4.061080	1.977615	0.512590
C	-0.444648	-2.971385	-0.332044
C	3.097680	-0.688214	0.346287
C	1.926826	-2.900557	-0.001473
C	-4.824835	-0.639896	1.651258
C	0.769665	-3.629887	-0.224146
C	-5.358443	1.246342	-0.522501
C	2.228776	3.042475	1.573262
C	0.766863	3.222065	1.353038
C	0.059863	2.845506	0.294693
H	4.589834	1.187623	-2.785235
H	3.290947	2.186142	-2.113943
H	4.977675	2.676433	-1.927101
H	6.556746	1.250802	-0.597320
H	5.981853	-0.037541	0.457902
H	5.994102	-0.258334	-1.296317
H	0.615529	0.208240	0.113214
H	-3.326675	1.324746	-2.260845
H	-1.345745	-3.540262	-0.518332
H	-4.736595	0.096309	2.446314
H	-5.833283	-0.646929	1.256465
H	-4.647514	-1.624561	2.066414
H	0.811082	-4.705696	-0.321764
H	2.730498	4.014411	1.561198
H	2.408818	2.597314	2.555589
H	0.271304	3.730397	2.173299
H	-1.004644	3.034993	0.252874
H	0.490151	2.349719	-0.566223

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	1.726358
F2	C29	1.331896
F3	C29	1.327602
F4	C29	1.334311
O5	C13	1.446070
O5	C25	1.322079
O6	C30	1.427096
O6	C23	1.319010
O7	C16	1.211677
O8	C21	1.216097
O9	C23	1.204240
O10	C25	1.203523
N11	C21	1.390495
N11	C14	1.428248
N11	C16	1.383690
N12	C16	1.380668
N12	C27	1.467625
N12	C15	1.372316
C13	C18	1.517359
C13	C17	1.524601
C13	C23	1.530261
C14	C20	1.381471
C14	C24	1.385226
C15	C29	1.516175
C15	C22	1.341409
C17	H33	1.090040
C17	H35	1.089298
C17	H34	1.089373
C18	H38	1.089875
C18	H37	1.087187
C18	H36	1.088945
C19	C20	1.386318
C19	C26	1.386758
C19	C25	1.490755
C20	H39	1.081843
C21	C22	1.438804
C22	H40	1.077937
C24	H41	1.081804
C24	C28	1.385577
C26	C28	1.385831
C27	H42	1.087151
C27	H44	1.083219
C27	H43	1.082995
C28	H45	1.081023
C30	H47	1.093412
C30	C31	1.489275
C30	H46	1.093860
C31	C32	1.327305
C31	H48	1.084808
C32	H49	1.082049
C32	H50	1.082649

Solvation input


CPCM Dielectric	-0.05798298Eh
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	-2093.80484267	Eh
Nuclear Repulsion	3608.60809861	Eh
Electronic Energy	-5702.41294129	Eh
One Electron Energy	-10054.06333950	Eh
Two Electron Energy	4351.65039821	Eh
Potential Energy	-4180.60824403	Eh
Kinetic Energy	2086.80340136	Eh
Virial Ratio	2.00335510
Dispersion correction	-0.030290540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.31648	-31.55814	-3.24165
y	13.90636	-13.26058	0.64578
z	2.05046	-2.79067	-0.74021
μ [Debye]			8.60963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80484267	Eh
Final Single Point Energy	-2093.83513321
CPCM Dielectric	-0.05798298	Eh
Nuclear Repulsion	3608.60809861	Eh
Dispersion correction	-0.030290540	Eh

Report data

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