butafenacil_CONF28_water

Title:	butafenacil_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364716
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_CONF28_water
Cl	3.289049	-2.852695	0.357441
F	-6.351776	1.052404	-2.053928
F	-7.053893	-0.156038	-0.431919
F	-6.211059	1.798189	-0.052336
O	2.225153	1.283601	0.125545
O	4.510618	1.378706	1.490718
O	-2.439712	-0.763260	1.842098
O	-1.990463	-0.978867	-2.654599
O	5.512777	2.449566	-0.200477
O	3.626694	-0.153868	-0.855789
N	-2.231639	-0.891500	-0.403101
N	-4.244355	-0.193918	0.585873
C	3.102571	2.405961	-0.099750
C	-0.894609	-1.359587	-0.232477
C	-4.723673	0.086336	-0.668876
C	-2.942869	-0.620353	0.748938
C	2.565116	3.516600	0.794356
C	3.068716	2.827539	-1.557948
C	1.464882	-0.892307	-0.171613
C	0.149045	-0.459971	-0.312996
C	-2.690292	-0.703199	-1.699282
C	-4.015746	-0.149814	-1.783055
C	4.519344	2.062072	0.362185
C	-0.654788	-2.700922	0.005242
C	2.564511	0.091921	-0.342544
C	1.699267	-2.244641	0.082957
C	-4.994870	0.013708	1.829381
C	0.645797	-3.141153	0.174739
C	-6.100007	0.700480	-0.800036
C	5.772036	0.955290	2.051861
C	6.322560	-0.222055	1.317403
C	6.351781	-1.442122	1.837131
H	2.524509	3.217277	1.840584
H	3.202789	4.395807	0.713968
H	1.562878	3.800199	0.474111
H	3.611504	3.761172	-1.689361
H	3.500847	2.089681	-2.229931
H	2.036888	3.005506	-1.857822
H	-0.063736	0.582748	-0.506130
H	-4.399453	0.071228	-2.765840
H	-1.474318	-3.404307	0.067792
H	-4.773395	0.985228	2.264948
H	-6.059817	-0.080079	1.665926
H	-4.722204	-0.762321	2.535640
H	0.836943	-4.184904	0.380706
H	5.539811	0.696093	3.082950
H	6.471449	1.792630	2.057889
H	6.712929	-0.050319	0.320210
H	6.758065	-2.279802	1.285685
H	5.966756	-1.651438	2.828094

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	1.724088
F2	C29	1.326455
F3	C29	1.333803
F4	C29	1.332799
O5	C25	1.324527
O5	C13	1.442329
O6	C23	1.319338
O6	C30	1.444070
O7	C16	1.211853
O8	C21	1.215888
O9	C23	1.205674
O10	C25	1.205017
N11	C14	1.426838
N11	C21	1.387770
N11	C16	1.380783
N12	C27	1.467206
N12	C15	1.372109
N12	C16	1.379240
C13	C17	1.523746
C13	C23	1.529343
C13	C18	1.518294
C14	C20	1.380220
C14	C24	1.383186
C15	C29	1.512835
C15	C22	1.341015
C17	H35	1.089709
C17	H34	1.089079
C17	H33	1.088961
C18	H37	1.087535
C18	H38	1.089158
C18	H36	1.087915
C19	C20	1.392239
C19	C25	1.485633
C19	C26	1.395905
C20	H39	1.081591
C21	C22	1.438778
C22	H40	1.077941
C24	H41	1.081801
C24	C28	1.383493
C26	C28	1.386347
C27	H42	1.087484
C27	H43	1.081492
C27	H44	1.084145
C28	H45	1.080914
C30	H46	1.088235
C30	C31	1.492865
C30	H47	1.091033
C31	C32	1.326474
C31	H48	1.084562
C32	H49	1.082066
C32	H50	1.083543

Solvation input


CPCM Dielectric	-0.06043166Eh
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	-2093.80653846	Eh
Nuclear Repulsion	3521.60574446	Eh
Electronic Energy	-5615.41228292	Eh
One Electron Energy	-9880.90172409	Eh
Two Electron Energy	4265.48944117	Eh
Potential Energy	-4180.65168380	Eh
Kinetic Energy	2086.84514534	Eh
Virial Ratio	2.00333585
Dispersion correction	-0.028119973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.48657	-42.95004	-3.46347
y	13.07654	-12.52989	0.54664
z	11.90896	-10.05421	1.85475
μ [Debye]			10.08250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80653846	Eh
Final Single Point Energy	-2093.83465843
CPCM Dielectric	-0.06043166	Eh
Nuclear Repulsion	3521.60574446	Eh
Dispersion correction	-0.028119973	Eh

Report data

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