butafenacil_CONF337_gas

Title:	butafenacil_CONF337_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365062
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_CONF337_gas
Cl	3.272690	-1.537220	-1.618657
F	-7.244279	0.167658	-0.687760
F	-7.057380	-1.424475	0.734301
F	-6.822292	0.628624	1.363555
O	3.228433	-0.145175	0.953439
O	4.719873	1.547775	-0.410262
O	-2.189721	-1.651351	1.551763
O	-2.718346	0.464834	-2.427271
O	5.292935	2.677399	1.441315
O	2.004467	1.719758	0.752783
N	-2.443983	-0.590036	-0.432144
N	-4.262956	-0.876591	1.040899
C	4.283645	0.508320	1.670583
C	-1.059178	-0.801211	-0.706590
C	-5.083476	-0.319466	0.090147
C	-2.911880	-1.083651	0.774983
C	5.405968	-0.525681	1.720436
C	3.847265	0.893356	3.075972
C	1.251736	-0.278428	-0.274844
C	-0.102466	-0.046511	-0.060458
C	-3.212045	0.055664	-1.408815
C	-4.620543	0.144218	-1.078749
C	4.801243	1.728443	0.905066
C	-0.680163	-1.768011	-1.620702
C	2.198570	0.559136	0.514617
C	1.625769	-1.246565	-1.205472
C	-4.727129	-1.356077	2.343093
C	0.660066	-1.977267	-1.882165
C	-6.567104	-0.235920	0.378690
C	5.179090	2.591856	-1.254176
C	6.624711	2.473071	-1.607875
C	7.440305	1.481543	-1.285367
H	6.283741	-0.104024	2.208389
H	5.085139	-1.396626	2.291995
H	5.685371	-0.860063	0.721926
H	4.701509	1.256185	3.643886
H	3.091530	1.674429	3.076532
H	3.450680	0.016763	3.588314
H	-0.399126	0.724522	0.637828
H	-5.268651	0.583949	-1.818811
H	-1.427259	-2.356003	-2.136284
H	-5.127513	-2.365820	2.277402
H	-3.882222	-1.369446	3.020895
H	-5.475505	-0.690734	2.757156
H	0.961711	-2.713467	-2.613268
H	4.983226	3.567833	-0.803499
H	4.570860	2.524433	-2.159037
H	6.999551	3.299856	-2.203075
H	8.474257	1.490397	-1.599424
H	7.123160	0.628483	-0.701126

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	1.722658
F2	C29	1.326181
F3	C29	1.333976
F4	C29	1.335109
O5	C13	1.433466
O5	C25	1.322587
O6	C23	1.330169
O6	C30	1.418864
O7	C16	1.202990
O8	C21	1.203500
O9	C23	1.195760
O10	C25	1.200601
N11	C21	1.400262
N11	C16	1.385546
N11	C14	1.427445
N12	C16	1.392477
N12	C27	1.463240
N12	C15	1.373889
C13	C17	1.526844
C13	C18	1.521118
C13	C23	1.530563
C14	C24	1.383458
C14	C20	1.379259
C15	C29	1.513733
C15	C22	1.340010
C17	H33	1.089210
C17	H34	1.090026
C17	H35	1.089449
C18	H36	1.088074
C18	H38	1.090041
C18	H37	1.086835
C19	C26	1.394008
C19	C20	1.390543
C19	C25	1.490388
C20	H39	1.081713
C21	C22	1.449363
C22	H40	1.077543
C24	C28	1.381436
C24	H41	1.081532
C26	C28	1.387235
C27	H44	1.083603
C27	H42	1.088211
C27	H43	1.083265
C28	H45	1.080505
C30	H46	1.092705
C30	C31	1.492995
C30	H47	1.092366
C31	C32	1.323757
C31	H48	1.085514
C32	H49	1.080633
C32	H50	1.081494

Total SCF energy

	Value	Units
Total Energy	-2093.78306231	Eh
Nuclear Repulsion	3491.28456909	Eh
Electronic Energy	-5585.06763140	Eh
One Electron Energy	-9819.54955851	Eh
Two Electron Energy	4234.48192710	Eh
Potential Energy	-4180.70061100	Eh
Kinetic Energy	2086.91754869	Eh
Virial Ratio	2.00328979
Dispersion correction	-0.028184524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.69802	-53.63993	-0.94191
y	6.36505	-7.48150	-1.11645
z	10.26610	-9.99520	0.27090
μ [Debye]			3.77613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78306231	Eh
Final Single Point Energy	-2093.81124684
Nuclear Repulsion	3491.28456909	Eh
Dispersion correction	-0.028184524	Eh

Report data

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