butafenacil_CONF446_gas

Title:	butafenacil_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365045
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_CONF446_gas
Cl	3.291222	-2.329705	-1.490984
F	-6.675408	1.355123	-0.136862
F	-7.145777	-0.737097	-0.083010
F	-6.592279	0.305055	1.726062
O	3.638380	-0.396924	0.503453
O	4.177486	2.013930	-0.442137
O	-2.501683	-2.544397	1.073902
O	-2.094331	1.017614	-1.698049
O	4.969883	2.696746	1.539575
O	2.056032	0.970816	1.272457
N	-2.302106	-0.782667	-0.326786
N	-4.349651	-1.257154	0.743933
C	4.688419	0.340515	1.143904
C	-0.943363	-1.149085	-0.571171
C	-4.884856	-0.136357	0.154166
C	-3.013180	-1.595924	0.539186
C	5.973536	-0.204691	0.525160
C	4.675441	0.122077	2.648787
C	1.414459	-0.804045	-0.155107
C	0.075638	-0.483602	0.071123
C	-2.790309	0.361276	-0.967873
C	-4.176338	0.655506	-0.662210
C	4.601099	1.828967	0.800022
C	-0.650436	-2.160399	-1.468695
C	2.392337	0.021467	0.614090
C	1.699748	-1.825906	-1.066284
C	-5.089365	-2.117305	1.667672
C	0.665668	-2.494606	-1.711332
C	-6.338158	0.199910	0.421233
C	4.016286	3.362423	-0.898754
C	5.310216	3.961421	-1.342654
C	5.559824	4.291406	-2.601976
H	6.836179	0.319713	0.934265
H	6.080204	-1.264482	0.756320
H	5.977285	-0.087164	-0.557603
H	5.551125	0.584067	3.100113
H	3.794490	0.547478	3.122581
H	4.710954	-0.946239	2.863038
H	-0.153132	0.310243	0.768483
H	-4.601928	1.529837	-1.126066
H	-1.444365	-2.686351	-1.981423
H	-6.068951	-2.362773	1.273288
H	-4.534440	-3.039252	1.784925
H	-5.190431	-1.653809	2.646106
H	0.902305	-3.280667	-2.413936
H	3.557283	3.963954	-0.111182
H	3.316154	3.295036	-1.730671
H	6.053780	4.140970	-0.574393
H	6.495961	4.746537	-2.894867
H	4.835033	4.126850	-3.390239

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	1.722490
F2	C29	1.326546
F3	C29	1.335849
F4	C29	1.333496
O5	C25	1.319058
O5	C13	1.434077
O6	C30	1.432801
O6	C23	1.325375
O7	C16	1.202976
O8	C21	1.203462
O9	C23	1.198324
O10	C25	1.203250
N11	C21	1.399264
N11	C16	1.384529
N11	C14	1.428345
N12	C27	1.462987
N12	C16	1.393858
N12	C15	1.374938
C13	C18	1.520709
C13	C17	1.526964
C13	C23	1.530153
C14	C24	1.383514
C14	C20	1.376144
C15	C29	1.515416
C15	C22	1.339968
C17	H33	1.089275
C17	H35	1.089129
C17	H34	1.089940
C18	H37	1.086978
C18	H36	1.088096
C18	H38	1.090167
C19	C26	1.398511
C19	C20	1.395100
C19	C25	1.493111
C20	H39	1.081127
C21	C22	1.449509
C22	H40	1.077378
C24	C28	1.379383
C24	H41	1.081591
C26	C28	1.390168
C27	H43	1.082440
C27	H44	1.087371
C27	H42	1.084150
C28	H45	1.080528
C30	H46	1.092151
C30	C31	1.493352
C30	H47	1.089409
C31	C32	1.325551
C31	H48	1.084136
C32	H49	1.081333
C32	H50	1.083402

Total SCF energy

	Value	Units
Total Energy	-2093.78423052	Eh
Nuclear Repulsion	3475.36820916	Eh
Electronic Energy	-5569.15243968	Eh
One Electron Energy	-9787.93174220	Eh
Two Electron Energy	4218.77930252	Eh
Potential Energy	-4180.69699553	Eh
Kinetic Energy	2086.91276501	Eh
Virial Ratio	2.00329265
Dispersion correction	-0.026932757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.64718	-49.62822	-0.98103
y	10.02589	-10.97624	-0.95035
z	3.34450	-3.68987	-0.34537
μ [Debye]			3.58103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78423052	Eh
Final Single Point Energy	-2093.81116328
Nuclear Repulsion	3475.36820916	Eh
Dispersion correction	-0.026932757	Eh

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