butafenacil_CONF279_gas

Title:	butafenacil_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365074
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_CONF279_gas
Cl	3.267038	-2.144300	-1.541159
F	-7.150885	-1.139254	0.728871
F	-6.546854	0.781259	1.506120
F	-7.049592	0.564979	-0.565644
O	3.449381	-0.241554	0.558911
O	4.418732	1.964601	-0.602793
O	-2.176705	-1.709093	1.719515
O	-2.654189	-0.126263	-2.503230
O	4.839416	2.885988	1.397272
O	1.902066	1.350179	0.783529
N	-2.406915	-0.913864	-0.385041
N	-4.230492	-0.937385	1.113289
C	4.440580	0.517423	1.267189
C	-1.029805	-1.201494	-0.634311
C	-5.004692	-0.356326	0.136765
C	-2.885868	-1.222256	0.878453
C	5.754719	-0.204208	0.978594
C	4.145134	0.528897	2.758829
C	1.303538	-0.663533	-0.304306
C	-0.048634	-0.400304	-0.092111
C	-3.148458	-0.346626	-1.427888
C	-4.527485	-0.064819	-1.080943
C	4.558808	1.941545	0.717747
C	-0.681472	-2.276820	-1.432124
C	2.243224	0.267029	0.388210
C	1.644583	-1.743368	-1.122589
C	-4.726888	-1.247966	2.454450
C	0.651252	-2.536271	-1.683106
C	-6.451823	-0.034977	0.455940
C	4.610911	3.223007	-1.257587
C	6.061765	3.483503	-1.500021
C	6.723065	4.498405	-0.963556
H	6.581343	0.319942	1.456736
H	5.720648	-1.218310	1.376530
H	5.952809	-0.261746	-0.090711
H	3.237675	1.078537	2.997739
H	4.043604	-0.495206	3.118940
H	4.966640	0.995621	3.298736
H	-0.319645	0.448306	0.520676
H	-5.138120	0.388237	-1.844307
H	-1.444485	-2.908748	-1.865776
H	-4.904041	-0.342490	3.030033
H	-5.634994	-1.840144	2.408547
H	-3.969456	-1.830445	2.963433
H	0.929681	-3.362367	-2.321566
H	4.154595	4.030148	-0.682934
H	4.071497	3.127072	-2.200361
H	6.572654	2.791107	-2.161656
H	7.769638	4.669126	-1.175912
H	6.243419	5.193072	-0.286136

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	1.722878
F2	C29	1.335143
F3	C29	1.333473
F4	C29	1.326992
O5	C13	1.435332
O5	C25	1.320080
O6	C23	1.328149
O6	C30	1.431528
O7	C16	1.203041
O8	C21	1.203836
O9	C23	1.196857
O10	C25	1.202447
N11	C21	1.399705
N11	C16	1.385972
N11	C14	1.428740
N12	C16	1.394386
N12	C27	1.463415
N12	C15	1.374996
C13	C17	1.526761
C13	C18	1.520661
C13	C23	1.531009
C14	C24	1.383534
C14	C20	1.377891
C15	C29	1.516353
C15	C22	1.339969
C17	H34	1.089916
C17	H35	1.089019
C17	H33	1.089339
C18	H38	1.088211
C18	H36	1.087504
C18	H37	1.090310
C19	C26	1.397119
C19	C20	1.393802
C19	C25	1.492827
C20	H39	1.081246
C21	C22	1.449656
C22	H40	1.077432
C24	C28	1.380746
C24	H41	1.081469
C26	C28	1.389094
C27	H43	1.085098
C27	H44	1.082612
C27	H42	1.087458
C28	H45	1.080550
C30	C31	1.493857
C30	H47	1.090410
C30	H46	1.090838
C31	C32	1.324816
C31	H48	1.085440
C32	H50	1.082368
C32	H49	1.081460

Total SCF energy

	Value	Units
Total Energy	-2093.78392572	Eh
Nuclear Repulsion	3468.14582797	Eh
Electronic Energy	-5561.92975369	Eh
One Electron Energy	-9773.59944408	Eh
Two Electron Energy	4211.66969040	Eh
Potential Energy	-4180.68004128	Eh
Kinetic Energy	2086.89611556	Eh
Virial Ratio	2.00330050
Dispersion correction	-0.027085877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.70306	-52.37692	-0.67386
y	12.72277	-13.58183	-0.85906
z	8.56055	-8.38107	0.17948
μ [Debye]			2.81244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78392572	Eh
Final Single Point Energy	-2093.8110116
Nuclear Repulsion	3468.14582797	Eh
Dispersion correction	-0.027085877	Eh

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