butafenacil_CONF134_water

Title:	butafenacil_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364755
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_CONF134_water
Cl	3.358107	-2.452016	0.697586
F	-7.155721	-0.752450	-0.450506
F	-6.548018	1.291778	-0.124652
F	-6.559899	0.469175	-2.103338
O	3.546581	-0.033824	-0.870580
O	4.819217	1.063495	1.205414
O	-2.534087	-0.756367	1.908877
O	-1.986875	-1.085221	-2.573442
O	5.288809	2.889850	0.000517
O	2.201829	1.574885	-0.100471
N	-2.263569	-0.924268	-0.328821
N	-4.365509	-0.435715	0.605831
C	4.630753	0.876200	-1.144562
C	-0.896225	-1.278833	-0.115201
C	-4.854829	-0.254549	-0.663477
C	-3.026598	-0.704374	0.802673
C	4.330761	1.715368	-2.373659
C	5.843653	-0.016653	-1.383533
C	1.434939	-0.669517	-0.099061
C	0.095764	-0.334403	-0.288010
C	-2.723597	-0.843770	-1.636829
C	-4.101871	-0.442690	-1.758150
C	4.920995	1.745298	0.079367
C	-0.575112	-2.570616	0.265406
C	2.427674	0.412533	-0.339858
C	1.747500	-1.965950	0.314439
C	-5.159533	-0.278194	1.829303
C	0.745673	-2.908297	0.494646
C	-6.294102	0.191560	-0.833523
C	5.071553	1.758998	2.442160
C	3.929224	2.645763	2.810502
C	4.066345	3.939088	3.069282
H	5.218385	2.271692	-2.669591
H	4.066105	1.059219	-3.202313
H	3.520679	2.425364	-2.221672
H	5.685879	-0.629302	-2.271104
H	6.726970	0.597372	-1.553958
H	6.040024	-0.673949	-0.537342
H	-0.166299	0.672236	-0.586339
H	-4.489887	-0.303840	-2.754468
H	-1.349450	-3.314374	0.398917
H	-4.797114	-0.976665	2.574021
H	-5.080314	0.732385	2.222583
H	-6.197907	-0.525352	1.656000
H	0.994301	-3.908853	0.819340
H	6.011554	2.310009	2.386545
H	5.189565	0.960124	3.173690
H	2.956868	2.170867	2.895654
H	3.222976	4.546804	3.369976
H	5.024021	4.439433	2.987144

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	1.725432
F2	C29	1.334258
F3	C29	1.333211
F4	C29	1.326706
O5	C13	1.441749
O5	C25	1.316379
O6	C30	1.441159
O6	C23	1.320301
O7	C16	1.212006
O8	C21	1.215854
O9	C23	1.204784
O10	C25	1.208046
N11	C21	1.388881
N11	C14	1.428629
N11	C16	1.382333
N12	C27	1.467028
N12	C15	1.372369
N12	C16	1.379713
C13	C17	1.518182
C13	C18	1.524933
C13	C23	1.528913
C14	C24	1.384442
C14	C20	1.380526
C15	C29	1.516389
C15	C22	1.341884
C17	H33	1.088553
C17	H35	1.087854
C17	H34	1.089606
C18	H38	1.089330
C18	H36	1.089960
C18	H37	1.089183
C19	C26	1.396215
C19	C20	1.393339
C19	C25	1.488065
C20	H39	1.082127
C21	C22	1.440563
C22	H40	1.078186
C24	H41	1.081943
C24	C28	1.382408
C26	C28	1.387137
C27	H43	1.087297
C27	H44	1.081361
C27	H42	1.083427
C28	H45	1.080904
C30	C31	1.492295
C30	H46	1.091012
C30	H47	1.089616
C31	C32	1.326069
C31	H48	1.085474
C32	H50	1.083621
C32	H49	1.082131

Solvation input


CPCM Dielectric	-0.05856859Eh
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	-2093.80575308	Eh
Nuclear Repulsion	3500.32210028	Eh
Electronic Energy	-5594.12785336	Eh
One Electron Energy	-9838.56754388	Eh
Two Electron Energy	4244.43969052	Eh
Potential Energy	-4180.61310813	Eh
Kinetic Energy	2086.80735504	Eh
Virial Ratio	2.00335364
Dispersion correction	-0.027899963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.09910	-46.81481	-1.71570
y	13.63785	-15.14630	-1.50845
z	7.94238	-7.12762	0.81476
μ [Debye]			6.16504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80575308	Eh
Final Single Point Energy	-2093.83365304
CPCM Dielectric	-0.05856859	Eh
Nuclear Repulsion	3500.32210028	Eh
Dispersion correction	-0.027899963	Eh

Report data

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