butafenacil_CONF15_gas

Title:	butafenacil_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365110
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_CONF15_gas
Cl	3.442264	-2.989853	-0.119888
F	-6.092194	1.929586	-0.260738
F	-6.525896	0.510792	-1.806141
F	-6.808458	-0.044073	0.243704
O	3.956432	-0.253337	-0.494041
O	4.050037	1.447384	1.508232
O	-1.887204	0.020664	1.706468
O	-2.198933	-1.550528	-2.534558
O	5.026451	3.012515	0.222985
O	2.422278	1.298649	-0.935133
N	-2.042111	-0.780814	-0.403098
N	-3.877589	0.276844	0.634738
C	5.020678	0.713541	-0.505476
C	-0.704290	-1.276214	-0.315677
C	-4.590142	0.128306	-0.532276
C	-2.551499	-0.146149	0.716637
C	5.317110	1.199306	-1.915008
C	6.220501	-0.030906	0.074234
C	1.680353	-0.893432	-0.460872
C	0.364146	-0.433709	-0.521313
C	-2.721446	-0.985769	-1.609243
C	-4.073171	-0.463251	-1.617546
C	4.681433	1.884540	0.424718
C	-0.485916	-2.616460	-0.050420
C	2.716327	0.162746	-0.663497
C	1.888760	-2.250778	-0.199296
C	-4.404696	0.940196	1.827473
C	0.805725	-3.098550	0.001655
C	-6.016905	0.639073	-0.587754
C	3.471163	2.385478	2.424590
C	1.985164	2.296440	2.311083
C	1.200969	1.821048	3.267476
H	6.213107	1.817244	-1.913109
H	5.501037	0.343449	-2.564846
H	4.505958	1.790524	-2.331406
H	6.005537	-0.429736	1.064392
H	6.497308	-0.859863	-0.577270
H	7.075658	0.640028	0.147596
H	0.193454	0.612375	-0.733081
H	-4.634066	-0.580144	-2.529893
H	-1.319403	-3.287093	0.109090
H	-3.796507	0.646790	2.674107
H	-4.359116	2.023291	1.732991
H	-5.424413	0.631578	2.026321
H	0.983968	-4.145793	0.199274
H	3.834448	3.392233	2.213420
H	3.806523	2.099368	3.422453
H	1.557307	2.626846	1.371013
H	0.130517	1.745078	3.136439
H	1.601745	1.470414	4.211099

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	1.722182
F2	C29	1.333429
F3	C29	1.326648
F4	C29	1.335877
O5	C25	1.318977
O5	C13	1.437916
O6	C30	1.433467
O6	C23	1.328070
O7	C16	1.203694
O8	C21	1.203404
O9	C23	1.196688
O10	C25	1.204378
N11	C14	1.429276
N11	C21	1.399389
N11	C16	1.384226
N12	C15	1.375397
N12	C27	1.463043
N12	C16	1.394326
C13	C17	1.520072
C13	C18	1.526381
C13	C23	1.533488
C14	C24	1.383585
C14	C20	1.376102
C15	C29	1.516448
C15	C22	1.339780
C17	H34	1.090234
C17	H33	1.088422
C17	H35	1.086689
C18	H36	1.088893
C18	H38	1.089416
C18	H37	1.090068
C19	C26	1.397943
C19	C25	1.493255
C19	C20	1.395492
C20	H39	1.080867
C21	C22	1.449225
C22	H40	1.077332
C24	C28	1.379659
C24	H41	1.081616
C26	C28	1.389987
C27	H43	1.088163
C27	H44	1.083794
C27	H42	1.082945
C28	H45	1.080528
C30	H46	1.090928
C30	H47	1.090897
C30	C31	1.492985
C31	C32	1.325008
C31	H48	1.084418
C32	H50	1.083508
C32	H49	1.081115

Total SCF energy

	Value	Units
Total Energy	-2093.78299574	Eh
Nuclear Repulsion	3558.24396493	Eh
Electronic Energy	-5652.02696067	Eh
One Electron Energy	-9953.61042040	Eh
Two Electron Energy	4301.58345973	Eh
Potential Energy	-4180.67566368	Eh
Kinetic Energy	2086.89266794	Eh
Virial Ratio	2.00330172
Dispersion correction	-0.028930932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.17944	-41.32117	-1.14173
y	11.56069	-12.13271	-0.57202
z	12.98332	-11.89253	1.09079
μ [Debye]			4.26885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78299574	Eh
Final Single Point Energy	-2093.81192667
Nuclear Repulsion	3558.24396493	Eh
Dispersion correction	-0.028930932	Eh

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