butafenacil_CONF138_gas

Title:	butafenacil_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365115
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_CONF138_gas
Cl	3.452711	-3.179338	-0.719275
F	-5.782104	2.199357	-0.347758
F	-6.721878	0.277396	-0.403294
F	-6.054117	1.107812	1.477393
O	3.936971	-0.433266	0.005597
O	3.567147	2.037988	-0.845319
O	-2.630151	-2.486392	1.107264
O	-1.271422	0.931753	-1.553976
O	4.806805	2.859855	0.837315
O	2.572611	0.472408	1.523646
N	-1.943691	-0.797075	-0.233867
N	-4.152809	-0.877131	0.598975
C	4.976798	0.519290	0.278487
C	-0.644883	-1.385236	-0.319583
C	-4.395773	0.335112	-0.000466
C	-2.887908	-1.460224	0.535272
C	5.990571	0.305394	-0.842842
C	5.617997	0.281293	1.635829
C	1.726341	-1.215160	0.101185
C	0.429708	-0.729035	0.240694
C	-2.146513	0.413002	-0.907634
C	-3.471167	0.970446	-0.732749
C	4.425501	1.946263	0.165253
C	-0.449487	-2.575499	-0.998381
C	2.787553	-0.320203	0.646432
C	1.911573	-2.426306	-0.564401
C	-5.142953	-1.599875	1.398723
C	0.823200	-3.103861	-1.097498
C	-5.753343	0.983964	0.184049
C	2.888936	3.283485	-1.050420
C	1.608565	3.312462	-0.281819
C	1.381144	4.152335	0.717056
H	6.803848	1.024678	-0.753865
H	6.416003	-0.695962	-0.775798
H	5.532785	0.418277	-1.824332
H	6.491180	0.921021	1.748594
H	4.941753	0.492988	2.459361
H	5.949816	-0.754951	1.706099
H	0.283334	0.196688	0.779824
H	-3.664292	1.919415	-1.204739
H	-1.283055	-3.099504	-1.445175
H	-4.829765	-2.634243	1.471438
H	-5.213889	-1.194508	2.405909
H	-6.116701	-1.577201	0.922854
H	0.978750	-4.046705	-1.602090
H	2.696450	3.321054	-2.123114
H	3.531651	4.123268	-0.783997
H	0.846724	2.601625	-0.585612
H	0.441652	4.154425	1.252470
H	2.130404	4.861273	1.046060

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	1.722251
F2	C29	1.326961
F3	C29	1.335017
F4	C29	1.333620
O5	C13	1.436340
O5	C25	1.320839
O6	C30	1.432934
O6	C23	1.329075
O7	C16	1.202761
O8	C21	1.205257
O9	C23	1.196541
O10	C25	1.201639
N11	C14	1.428350
N11	C16	1.386682
N11	C21	1.399780
N12	C27	1.463674
N12	C16	1.394285
N12	C15	1.374007
C13	C23	1.533950
C13	C18	1.519920
C13	C17	1.526717
C14	C20	1.378135
C14	C24	1.384078
C15	C29	1.515932
C15	C22	1.339695
C17	H35	1.088868
C17	H34	1.090046
C17	H33	1.089360
C18	H37	1.086428
C18	H38	1.090341
C18	H36	1.088309
C19	C25	1.491447
C19	C26	1.394342
C19	C20	1.391775
C20	H39	1.081226
C21	C22	1.447770
C22	H40	1.077318
C24	C28	1.381565
C24	H41	1.081222
C26	C28	1.388463
C27	H42	1.083186
C27	H43	1.088016
C27	H44	1.084044
C28	H45	1.080631
C30	C31	1.493632
C30	H47	1.090550
C30	H46	1.090475
C31	C32	1.324711
C31	H48	1.085348
C32	H50	1.082694
C32	H49	1.081350

Total SCF energy

	Value	Units
Total Energy	-2093.78324231	Eh
Nuclear Repulsion	3566.30995871	Eh
Electronic Energy	-5660.09320102	Eh
One Electron Energy	-9969.85047915	Eh
Two Electron Energy	4309.75727813	Eh
Potential Energy	-4180.68911825	Eh
Kinetic Energy	2086.90587593	Eh
Virial Ratio	2.00329548
Dispersion correction	-0.029029845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.95444	-38.43608	-1.48164
y	9.95324	-10.60136	-0.64812
z	2.76735	-3.36118	-0.59384
μ [Debye]			4.37895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78324231	Eh
Final Single Point Energy	-2093.81227216
Nuclear Repulsion	3566.30995871	Eh
Dispersion correction	-0.029029845	Eh

Report data

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