butafenacil_CONF382_gas

Title:	butafenacil_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365059
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_CONF382_gas
Cl	3.353009	-3.323801	-1.097674
F	-5.908661	0.842145	2.309967
F	-5.757713	1.950585	0.481464
F	-6.711769	0.015177	0.504993
O	2.793245	0.255801	1.174490
O	3.042563	2.422621	-0.343844
O	-2.230893	-0.524506	-1.999786
O	-1.655828	-1.494541	2.393446
O	5.233472	2.548791	0.116542
O	3.905444	-0.432119	-0.642423
N	-1.936585	-1.013740	0.189141
N	-3.930448	-0.012216	-0.579697
C	3.811155	1.204126	1.524799
C	-0.651935	-1.558227	-0.120061
C	-4.361319	0.068675	0.723113
C	-2.665062	-0.513614	-0.878134
C	5.056906	0.505427	2.046437
C	3.178223	2.066136	2.614882
C	1.746695	-1.327161	-0.164411
C	0.485771	-0.823639	0.143066
C	-2.345668	-1.023096	1.527026
C	-3.639338	-0.405192	1.747916
C	4.141294	2.108928	0.334275
C	-0.551044	-2.822731	-0.672029
C	2.944283	-0.473835	0.071363
C	1.838327	-2.598494	-0.729683
C	-4.704163	0.471774	-1.723068
C	0.692997	-3.343230	-0.971621
C	-5.698043	0.725308	1.005610
C	3.186215	3.244337	-1.509337
C	3.572153	2.430452	-2.699755
C	2.806657	2.313765	-3.775008
H	4.783913	-0.165339	2.861240
H	5.568221	-0.065677	1.275812
H	5.759415	1.239475	2.436649
H	2.946552	1.456405	3.488200
H	3.871414	2.847719	2.924086
H	2.258409	2.537576	2.271193
H	0.397105	0.161794	0.578154
H	-3.980494	-0.343301	2.768058
H	-1.440627	-3.405643	-0.868381
H	-4.312862	0.003860	-2.618203
H	-5.748280	0.195260	-1.629729
H	-4.616462	1.550447	-1.836845
H	0.780645	-4.333639	-1.394749
H	3.916603	4.034086	-1.320357
H	2.210065	3.706193	-1.655929
H	4.532687	1.929825	-2.656103
H	3.118058	1.731708	-4.631033
H	1.838780	2.795791	-3.844328

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	1.719229
F2	C29	1.326408
F3	C29	1.334014
F4	C29	1.335119
O5	C25	1.331191
O5	C13	1.434635
O6	C23	1.328706
O6	C30	1.433257
O7	C16	1.202799
O8	C21	1.203671
O9	C23	1.197389
O10	C25	1.197940
N11	C21	1.399061
N11	C14	1.429125
N11	C16	1.385598
N12	C27	1.462935
N12	C15	1.374593
N12	C16	1.393437
C13	C18	1.527071
C13	C17	1.520586
C13	C23	1.531341
C14	C20	1.379576
C14	C24	1.383408
C15	C22	1.340160
C15	C29	1.515850
C17	H34	1.086952
C17	H33	1.090117
C17	H35	1.088398
C18	H37	1.089492
C18	H38	1.089236
C18	H36	1.090013
C19	C26	1.394352
C19	C20	1.392123
C19	C25	1.489286
C20	H39	1.080852
C21	C22	1.450579
C22	H40	1.077454
C24	C28	1.381417
C24	H41	1.081526
C26	C28	1.387424
C27	H44	1.088197
C27	H43	1.084137
C27	H42	1.083202
C28	H45	1.080569
C30	H46	1.092192
C30	C31	1.492800
C30	H47	1.089802
C31	C32	1.325054
C31	H48	1.084047
C32	H50	1.083485
C32	H49	1.080990

Total SCF energy

	Value	Units
Total Energy	-2093.78456632	Eh
Nuclear Repulsion	3539.61230925	Eh
Electronic Energy	-5633.39687557	Eh
One Electron Energy	-9916.25606344	Eh
Two Electron Energy	4282.85918787	Eh
Potential Energy	-4180.67823394	Eh
Kinetic Energy	2086.89366762	Eh
Virial Ratio	2.00330199
Dispersion correction	-0.027412489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.37293	-35.55666	-2.18373
y	17.20857	-16.66969	0.53888
z	-5.38895	5.31469	-0.07426
μ [Debye]			5.72021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78456632	Eh
Final Single Point Energy	-2093.81197881
Nuclear Repulsion	3539.61230925	Eh
Dispersion correction	-0.027412489	Eh

Report data

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