butafenacil_CONF78_gas

Title:	butafenacil_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364991
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_CONF78_gas
Cl	3.361068	-2.777867	-0.480172
F	-6.826630	0.367557	-1.424565
F	-6.855909	0.268540	0.715805
F	-6.126066	2.038988	-0.279555
O	2.203032	1.373462	0.024043
O	4.411796	1.168265	1.504107
O	-1.972616	-0.154189	1.774051
O	-2.517942	-1.581609	-2.496718
O	5.530287	2.494008	0.082578
O	3.621193	0.070299	-1.111218
N	-2.220305	-0.828984	-0.371891
N	-3.960735	0.290095	0.763533
C	3.121980	2.475368	0.019333
C	-0.868600	-1.289602	-0.381159
C	-4.752591	0.130660	-0.348652
C	-2.667749	-0.230142	0.795384
C	2.557415	3.455868	1.044151
C	3.200639	3.117604	-1.356397
C	1.489361	-0.785980	-0.473713
C	0.161326	-0.372829	-0.423920
C	-2.976087	-1.022435	-1.534137
C	-4.322390	-0.492764	-1.453778
C	4.507647	2.032154	0.501096
C	-0.591333	-2.644755	-0.370107
C	2.567287	0.235766	-0.565653
C	1.760142	-2.155833	-0.469121
C	-4.416938	0.931094	1.997063
C	0.721137	-3.073816	-0.409196
C	-6.154958	0.704684	-0.331088
C	5.623820	0.628945	2.045103
C	6.086266	-0.555585	1.263417
C	6.240799	-1.758080	1.797643
H	2.444579	2.992173	2.022993
H	3.218465	4.316400	1.141713
H	1.581276	3.817910	0.720230
H	3.658285	2.465161	-2.095551
H	2.198152	3.384162	-1.692774
H	3.790839	4.030560	-1.309807
H	-0.068361	0.683023	-0.430518
H	-4.944902	-0.613798	-2.324711
H	-1.393183	-3.369262	-0.331655
H	-4.940621	1.856740	1.784501
H	-5.057576	0.268830	2.575786
H	-3.545695	1.168214	2.594956
H	0.945852	-4.130620	-0.394180
H	5.381878	0.345113	3.069142
H	6.394690	1.402216	2.074106
H	6.313755	-0.390003	0.216648
H	6.600771	-2.593981	1.214363
H	6.011724	-1.958196	2.837513

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	1.717560
F2	C29	1.326835
F3	C29	1.333244
F4	C29	1.335611
O5	C13	1.434812
O5	C25	1.332207
O6	C30	1.432671
O6	C23	1.327224
O7	C16	1.202817
O8	C21	1.203800
O9	C23	1.197606
O10	C25	1.198223
N11	C16	1.386127
N11	C14	1.428062
N11	C21	1.399802
N12	C16	1.394085
N12	C27	1.463078
N12	C15	1.374558
C13	C18	1.520292
C13	C17	1.526554
C13	C23	1.532517
C14	C24	1.383271
C14	C20	1.379510
C15	C29	1.515403
C15	C22	1.339789
C17	H35	1.090342
C17	H34	1.089505
C17	H33	1.088980
C18	H38	1.088115
C18	H36	1.086955
C18	H37	1.090497
C19	C20	1.391708
C19	C26	1.396367
C19	C25	1.488067
C20	H39	1.080566
C21	C22	1.448979
C22	H40	1.077355
C24	C28	1.381376
C24	H41	1.081366
C26	C28	1.387737
C27	H44	1.082943
C27	H42	1.084549
C27	H43	1.088086
C28	H45	1.080536
C30	C31	1.492649
C30	H46	1.089841
C30	H47	1.092259
C31	C32	1.324867
C31	H48	1.083925
C32	H50	1.083444
C32	H49	1.080984

Total SCF energy

	Value	Units
Total Energy	-2093.78365106	Eh
Nuclear Repulsion	3526.20863616	Eh
Electronic Energy	-5619.99228721	Eh
One Electron Energy	-9889.50808055	Eh
Two Electron Energy	4269.51579334	Eh
Potential Energy	-4180.69012727	Eh
Kinetic Energy	2086.90647621	Eh
Virial Ratio	2.00329539
Dispersion correction	-0.028024315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.76882	-42.64593	-1.87711
y	14.00544	-13.57066	0.43478
z	12.67132	-11.35901	1.31230
μ [Debye]			5.92557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78365106	Eh
Final Single Point Energy	-2093.81167537
Nuclear Repulsion	3526.20863616	Eh
Dispersion correction	-0.028024315	Eh

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