butafenacil_CONF431_gas

Title:	butafenacil_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365051
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_CONF431_gas
Cl	3.140317	-3.536761	0.442528
F	-5.574151	2.306999	-1.323495
F	-6.365175	0.563872	-2.285645
F	-6.632124	0.815343	-0.173371
O	2.524253	0.614981	-0.871647
O	3.046897	1.947138	1.350934
O	-1.953961	0.086973	1.505887
O	-2.312537	-2.090237	-2.456838
O	5.109901	2.482205	0.653790
O	3.804022	-0.711299	0.393789
N	-2.105516	-0.970727	-0.487675
N	-3.772603	0.543025	0.219154
C	3.527066	1.637036	-0.945026
C	-0.835284	-1.578534	-0.250090
C	-4.469021	0.269138	-0.933600
C	-2.567577	-0.102461	0.488691
C	2.804742	2.842523	-1.543606
C	4.686044	1.209630	-1.833103
C	1.566926	-1.367042	-0.118410
C	0.309061	-0.815697	-0.349903
C	-2.770792	-1.297863	-1.674982
C	-4.027553	-0.599638	-1.852928
C	4.018157	2.037655	0.448970
C	-0.748555	-2.923048	0.061807
C	2.765451	-0.483779	-0.158731
C	1.645181	-2.727481	0.189967
C	-4.257066	1.447902	1.262512
C	0.491527	-3.495368	0.269417
C	-5.774588	0.994897	-1.179002
C	3.382969	2.240392	2.711549
C	4.148665	1.125191	3.343838
C	5.323580	1.292365	3.931088
H	3.485884	3.689713	-1.613226
H	2.452448	2.609438	-2.548885
H	1.948212	3.139049	-0.938240
H	4.304827	0.896647	-2.805417
H	5.362824	2.046832	-1.990676
H	5.260035	0.394357	-1.400512
H	0.226172	0.232218	-0.598244
H	-4.576173	-0.807345	-2.756571
H	-1.640957	-3.528842	0.138769
H	-4.614736	2.380064	0.838054
H	-5.045190	0.985286	1.853482
H	-3.427989	1.675736	1.921170
H	0.569698	-4.548399	0.498670
H	2.416850	2.370287	3.201426
H	3.931842	3.182012	2.779787
H	3.685226	0.144970	3.315557
H	5.840685	0.469795	4.405362
H	5.820292	2.254301	3.947568

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	1.718765
F2	C29	1.335165
F3	C29	1.326361
F4	C29	1.333755
O5	C13	1.433742
O5	C25	1.331803
O6	C23	1.328563
O6	C30	1.431857
O7	C16	1.202954
O8	C21	1.203808
O9	C23	1.196445
O10	C25	1.198196
N11	C16	1.385885
N11	C14	1.428063
N11	C21	1.399753
N12	C16	1.393338
N12	C27	1.463592
N12	C15	1.374356
C13	C18	1.521377
C13	C23	1.531304
C13	C17	1.527498
C14	C24	1.382939
C14	C20	1.378916
C15	C29	1.513755
C15	C22	1.339713
C17	H33	1.089281
C17	H35	1.089972
C17	H34	1.090424
C18	H36	1.090266
C18	H38	1.086863
C18	H37	1.088011
C19	C26	1.397145
C19	C20	1.392765
C19	C25	1.489376
C20	H39	1.080125
C21	C22	1.448665
C22	H40	1.077356
C24	C28	1.381469
C24	H41	1.081338
C26	C28	1.388121
C27	H44	1.083101
C27	H42	1.084905
C27	H43	1.088301
C28	H45	1.080529
C30	H47	1.092047
C30	H46	1.090980
C30	C31	1.493236
C31	C32	1.324098
C31	H48	1.084624
C32	H49	1.081182
C32	H50	1.082735

Total SCF energy

	Value	Units
Total Energy	-2093.78353645	Eh
Nuclear Repulsion	3534.64820108	Eh
Electronic Energy	-5628.43173752	Eh
One Electron Energy	-9906.38268714	Eh
Two Electron Energy	4277.95094962	Eh
Potential Energy	-4180.69698097	Eh
Kinetic Energy	2086.91344453	Eh
Virial Ratio	2.00329199
Dispersion correction	-0.027450865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.13738	-40.13060	-1.99322
y	18.13039	-17.23059	0.89980
z	11.19672	-10.95854	0.23818
μ [Debye]			5.59154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78353645	Eh
Final Single Point Energy	-2093.81098731
Nuclear Repulsion	3534.64820108	Eh
Dispersion correction	-0.027450865	Eh

Report data

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