butafenacil_CONF491_gas

Title:	butafenacil_CONF491_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365039
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_CONF491_gas
Cl	3.361582	-3.234077	-1.651066
F	-5.733085	1.641811	1.446400
F	-6.125297	1.507276	-0.656432
F	-6.504620	-0.189449	0.599245
O	2.828315	-0.092633	1.289866
O	3.381813	2.164233	0.058922
O	-2.010420	-1.985604	1.500396
O	-1.598970	0.643421	-2.171833
O	5.457499	2.226943	0.894633
O	4.124244	-0.657118	-0.445270
N	-1.815052	-0.698647	-0.350873
N	-3.704467	-0.539270	1.047620
C	3.850781	0.724598	1.873735
C	-0.557523	-1.309813	-0.638974
C	-4.259359	0.336642	0.146268
C	-2.476057	-1.139803	0.783395
C	4.996589	-0.115719	2.416840
C	3.148379	1.472715	3.005103
C	1.840658	-1.341863	-0.402859
C	0.598164	-0.795236	-0.092637
C	-2.271071	0.278400	-1.241263
C	-3.605946	0.757010	-0.945737
C	4.353120	1.765914	0.870597
C	-0.502128	-2.399608	-1.488193
C	3.068989	-0.683882	0.120378
C	1.887450	-2.445005	-1.256086
C	-4.359337	-0.966077	2.284448
C	0.718729	-2.972829	-1.786216
C	-5.670021	0.829471	0.388871
C	3.695387	3.149577	-0.914598
C	2.521406	3.366287	-1.807383
C	1.385824	2.684173	-1.811295
H	5.562387	-0.607397	1.630273
H	5.684338	0.513423	2.978318
H	4.603505	-0.873279	3.095405
H	3.848471	2.145009	3.499283
H	2.307147	2.060165	2.638161
H	2.777700	0.766031	3.747836
H	0.537538	0.055720	0.570988
H	-4.044638	1.447124	-1.647252
H	-1.409181	-2.804258	-1.916709
H	-3.594601	-1.289786	2.980608
H	-4.897752	-0.143472	2.740382
H	-5.037169	-1.799680	2.111748
H	0.770493	-3.832675	-2.438559
H	4.562755	2.835149	-1.503623
H	3.975675	4.086458	-0.421787
H	2.665121	4.168433	-2.524254
H	0.600407	2.911685	-2.517413
H	1.190615	1.867388	-1.132190

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	1.718054
F2	C29	1.335006
F3	C29	1.326407
F4	C29	1.333796
O5	C25	1.332367
O5	C13	1.433250
O6	C23	1.326993
O6	C30	1.420202
O7	C16	1.202617
O8	C21	1.204542
O9	C23	1.196987
O10	C25	1.197596
N11	C14	1.427552
N11	C16	1.384959
N11	C21	1.398345
N12	C15	1.373886
N12	C27	1.463134
N12	C16	1.392640
C13	C18	1.527430
C13	C17	1.521174
C13	C23	1.530676
C14	C20	1.378001
C14	C24	1.382713
C15	C29	1.513837
C15	C22	1.340199
C17	H33	1.086537
C17	H35	1.090350
C17	H34	1.088153
C18	H36	1.089184
C18	H37	1.089686
C18	H38	1.090164
C19	C25	1.488460
C19	C26	1.395388
C19	C20	1.392419
C20	H39	1.080833
C21	C22	1.448549
C22	H40	1.077419
C24	C28	1.381265
C24	H41	1.081717
C26	C28	1.387640
C27	H42	1.083627
C27	H44	1.088198
C27	H43	1.083718
C28	H45	1.080540
C30	H47	1.095066
C30	H46	1.094597
C30	C31	1.490725
C31	H48	1.085355
C31	C32	1.324704
C32	H50	1.080013
C32	H49	1.080391

Total SCF energy

	Value	Units
Total Energy	-2093.78425932	Eh
Nuclear Repulsion	3574.85106069	Eh
Electronic Energy	-5668.63532001	Eh
One Electron Energy	-9986.52530403	Eh
Two Electron Energy	4317.88998402	Eh
Potential Energy	-4180.70069481	Eh
Kinetic Energy	2086.91643548	Eh
Virial Ratio	2.00329090
Dispersion correction	-0.029023183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.27773	-33.49213	-2.21440
y	12.77363	-12.62293	0.15070
z	12.06006	-11.12749	0.93257
μ [Debye]			6.11934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78425932	Eh
Final Single Point Energy	-2093.81328251
Nuclear Repulsion	3574.85106069	Eh
Dispersion correction	-0.029023183	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License