butafenacil_CONF158_gas

Title:	butafenacil_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365109
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_CONF158_gas
Cl	3.393689	-3.166766	-0.573584
F	-6.253793	1.466967	-1.133046
F	-6.862515	-0.230510	0.026494
F	-6.057343	1.518683	1.000868
O	3.816339	-0.370413	0.031600
O	3.688465	2.217185	-0.454906
O	-2.262752	-1.665419	1.753440
O	-1.841805	-0.060178	-2.463954
O	5.232321	2.707307	1.096373
O	2.457447	0.404473	1.629051
N	-2.049904	-0.862907	-0.348556
N	-4.044399	-0.557437	0.871455
C	4.933863	0.415709	0.461486
C	-0.727207	-1.398086	-0.403785
C	-4.548307	0.157338	-0.188864
C	-2.749427	-1.070989	0.828314
C	5.990333	0.177410	-0.617374
C	5.451797	-0.029130	1.821672
C	1.624173	-1.181311	0.083425
C	0.321968	-0.695069	0.148260
C	-2.517338	-0.176838	-1.474466
C	-3.855168	0.358204	-1.318110
C	4.614199	1.912907	0.449654
C	-0.499467	-2.615742	-1.018501
C	2.671148	-0.306581	0.683936
C	1.842327	-2.417908	-0.523347
C	-4.773535	-0.774713	2.120973
C	0.781964	-3.129058	-1.066855
C	-5.944216	0.734143	-0.071425
C	3.475944	3.588726	-0.765057
C	2.463501	4.279244	0.086393
C	1.791521	3.777839	1.110538
H	6.884599	0.759964	-0.402002
H	6.266248	-0.876805	-0.640043
H	5.623080	0.454552	-1.605103
H	6.396938	0.465636	2.035736
H	4.764194	0.204380	2.629997
H	5.629645	-1.104692	1.808704
H	0.141679	0.255957	0.630819
H	-4.256869	0.916185	-2.147554
H	-1.320013	-3.170435	-1.452791
H	-4.276040	-1.566788	2.665981
H	-4.773069	0.118706	2.741355
H	-5.793258	-1.088210	1.928136
H	0.964789	-4.089883	-1.526183
H	3.139581	3.593643	-1.804551
H	4.421025	4.138408	-0.727511
H	2.290956	5.308668	-0.213931
H	1.081391	4.391483	1.647352
H	1.921430	2.765695	1.464971

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	1.723379
F2	C29	1.326615
F3	C29	1.335446
F4	C29	1.333459
O5	C13	1.432358
O5	C25	1.319500
O6	C30	1.422140
O6	C23	1.329585
O7	C16	1.202521
O8	C21	1.203761
O9	C23	1.196408
O10	C25	1.201877
N11	C14	1.427934
N11	C16	1.384794
N11	C21	1.398878
N12	C15	1.374446
N12	C16	1.393754
N12	C27	1.462923
C13	C18	1.521921
C13	C17	1.528677
C13	C23	1.530989
C14	C20	1.378316
C14	C24	1.382905
C15	C29	1.514945
C15	C22	1.340144
C17	H35	1.089629
C17	H34	1.089960
C17	H33	1.088791
C18	H36	1.088076
C18	H37	1.086607
C18	H38	1.090244
C19	C26	1.394609
C19	C25	1.490612
C19	C20	1.391536
C20	H39	1.081581
C21	C22	1.449312
C22	H40	1.077350
C24	C28	1.381266
C24	H41	1.081475
C26	C28	1.387626
C27	H42	1.082552
C27	H44	1.084113
C27	H43	1.087691
C28	H45	1.080552
C30	H46	1.092571
C30	H47	1.093955
C30	C31	1.492254
C31	H48	1.086131
C31	C32	1.323570
C32	H50	1.080247
C32	H49	1.081209

Total SCF energy

	Value	Units
Total Energy	-2093.78362856	Eh
Nuclear Repulsion	3528.93870641	Eh
Electronic Energy	-5622.72233497	Eh
One Electron Energy	-9894.89313579	Eh
Two Electron Energy	4272.17080081	Eh
Potential Energy	-4180.69244575	Eh
Kinetic Energy	2086.90881719	Eh
Virial Ratio	2.00329426
Dispersion correction	-0.028220991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.59985	-41.71133	-1.11148
y	12.42991	-12.79737	-0.36746
z	6.90477	-7.36713	-0.46235
μ [Debye]			3.19923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78362856	Eh
Final Single Point Energy	-2093.81184955
Nuclear Repulsion	3528.93870641	Eh
Dispersion correction	-0.028220991	Eh

Report data

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