butafenacil_CONF811_gas

Title:	butafenacil_CONF811_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364985
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_CONF811_gas
Cl	3.425201	-3.725589	0.405019
F	-5.408692	2.148849	0.175377
F	-5.457604	1.778691	-1.934991
F	-6.435943	0.416834	-0.601607
O	3.161029	0.203577	-0.940114
O	2.874162	2.074913	0.868009
O	-2.170144	-1.230909	1.812936
O	-1.346747	-0.703044	-2.619257
O	5.076287	2.478135	0.934338
O	3.930201	-0.739586	0.942176
N	-1.744993	-0.968274	-0.395537
N	-3.742072	-0.161050	0.570078
C	4.162119	1.230920	-0.919505
C	-0.494281	-1.636396	-0.221374
C	-4.077441	0.386789	-0.644507
C	-2.522899	-0.814164	0.741613
C	3.740749	2.205120	-2.017312
C	5.549702	0.676100	-1.202098
C	1.901373	-1.520553	-0.026398
C	0.674492	-0.902142	-0.232939
C	-2.067639	-0.504222	-1.676033
C	-3.311547	0.238820	-1.734002
C	4.122394	1.975827	0.417108
C	-0.451517	-3.007213	-0.040465
C	3.121099	-0.670893	0.061985
C	1.935376	-2.896987	0.175159
C	-4.570340	-0.051232	1.770635
C	0.763493	-3.638266	0.151909
C	-5.357852	1.190176	-0.750602
C	2.661838	2.714496	2.115291
C	1.213147	3.022746	2.279289
C	0.262462	2.878810	1.367829
H	3.761559	1.706133	-2.986147
H	2.735054	2.590263	-1.853214
H	4.430841	3.046956	-2.056362
H	6.258858	1.493945	-1.314984
H	5.911115	0.029008	-0.407907
H	5.533863	0.114132	-2.136150
H	0.635339	0.168257	-0.378001
H	-3.578693	0.665669	-2.686543
H	-1.363840	-3.587826	-0.044297
H	-4.406695	0.894375	2.283690
H	-5.620962	-0.160129	1.528110
H	-4.298724	-0.853943	2.445402
H	0.804513	-4.709129	0.290546
H	3.250161	3.634547	2.185993
H	3.003840	2.059060	2.922918
H	0.956744	3.413071	3.258679
H	-0.761137	3.143508	1.592186
H	0.459443	2.502935	0.373466

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	1.720173
F2	C29	1.333820
F3	C29	1.326302
F4	C29	1.335117
O5	C13	1.434587
O5	C25	1.330599
O6	C23	1.330869
O6	C30	1.417695
O7	C16	1.202433
O8	C21	1.203697
O9	C23	1.195722
O10	C25	1.197540
N11	C21	1.399684
N11	C14	1.428636
N11	C16	1.386361
N12	C27	1.462677
N12	C16	1.393688
N12	C15	1.373978
C13	C18	1.520878
C13	C17	1.527023
C13	C23	1.530686
C14	C24	1.383364
C14	C20	1.380324
C15	C22	1.339958
C15	C29	1.515302
C17	H33	1.089983
C17	H35	1.089238
C17	H34	1.089351
C18	H36	1.088355
C18	H37	1.086318
C18	H38	1.090189
C19	C25	1.489116
C19	C26	1.391529
C19	C20	1.389363
C20	H39	1.080893
C21	C22	1.450096
C22	H40	1.077451
C24	C28	1.382565
C24	H41	1.081415
C26	C28	1.386847
C27	H42	1.088199
C27	H43	1.083736
C27	H44	1.083250
C28	H45	1.080579
C30	H46	1.094357
C30	H47	1.094908
C30	C31	1.490174
C31	H48	1.085035
C31	C32	1.324869
C32	H49	1.080813
C32	H50	1.081130

Total SCF energy

	Value	Units
Total Energy	-2093.78345747	Eh
Nuclear Repulsion	3589.77207275	Eh
Electronic Energy	-5683.55553022	Eh
One Electron Energy	-10016.16401784	Eh
Two Electron Energy	4332.60848762	Eh
Potential Energy	-4180.68637129	Eh
Kinetic Energy	2086.90291382	Eh
Virial Ratio	2.00329701
Dispersion correction	-0.028863310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.04825	-30.07513	-2.02687
y	16.29359	-15.75280	0.54079
z	4.86086	-4.86977	-0.00891
μ [Debye]			5.33217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78345747	Eh
Final Single Point Energy	-2093.81232078
Nuclear Repulsion	3589.77207275	Eh
Dispersion correction	-0.028863310	Eh

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