butafenacil_CONF219_gas

Title:	butafenacil_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365089
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_CONF219_gas
Cl	3.320089	-2.372427	0.508113
F	-7.225210	-0.935982	-0.281568
F	-6.741470	1.155767	-0.057734
F	-6.770256	0.256475	-2.003311
O	3.453200	0.142688	-0.853123
O	4.442732	1.436937	1.250155
O	-2.595424	-0.832143	1.924091
O	-2.140066	-1.064806	-2.582418
O	4.933641	3.223808	-0.014862
O	1.941156	1.681917	-0.274468
N	-2.362810	-0.951456	-0.322867
N	-4.450710	-0.463469	0.661085
C	4.477610	1.119416	-1.092117
C	-0.983605	-1.278484	-0.148853
C	-4.977746	-0.315197	-0.599859
C	-3.098185	-0.750990	0.834366
C	4.210241	1.884901	-2.378049
C	5.765675	0.306086	-1.199178
C	1.334272	-0.604008	-0.182616
C	-0.019905	-0.309728	-0.325971
C	-2.849155	-0.859797	-1.631573
C	-4.249476	-0.494873	-1.710195
C	4.619062	2.075694	0.095234
C	-0.615118	-2.567244	0.193542
C	2.267339	0.534373	-0.423685
C	1.694553	-1.900399	0.189194
C	-5.216944	-0.260804	1.890680
C	0.719133	-2.871541	0.374739
C	-6.442688	0.046536	-0.735514
C	4.523242	2.199915	2.444205
C	5.903844	2.279944	3.006101
C	6.977326	1.645184	2.561982
H	4.064584	1.181926	-3.198251
H	3.335589	2.526032	-2.303589
H	5.063882	2.514094	-2.622105
H	5.931530	-0.297165	-0.307430
H	5.716693	-0.363297	-2.058026
H	6.618326	0.970117	-1.336337
H	-0.308964	0.699656	-0.585286
H	-4.668369	-0.382382	-2.696427
H	-1.366531	-3.332895	0.331591
H	-6.196554	-0.719382	1.819779
H	-4.683031	-0.737447	2.703649
H	-5.320601	0.796806	2.124424
H	1.012113	-3.869621	0.667475
H	3.863122	1.697902	3.155496
H	4.124562	3.205143	2.286604
H	5.986850	2.923741	3.876188
H	7.934422	1.768723	3.048301
H	6.954981	0.985546	1.705205

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	1.722465
F2	C29	1.335571
F3	C29	1.333810
F4	C29	1.326154
O5	C25	1.320644
O5	C13	1.435455
O6	C23	1.331520
O6	C30	1.419286
O7	C16	1.202853
O8	C21	1.203720
O9	C23	1.195511
O10	C25	1.202297
N11	C21	1.399158
N11	C14	1.428088
N11	C16	1.385695
N12	C27	1.462905
N12	C15	1.374675
N12	C16	1.393563
C13	C18	1.527115
C13	C23	1.531104
C13	C17	1.520222
C14	C24	1.383445
C14	C20	1.377888
C15	C29	1.515027
C15	C22	1.339965
C17	H34	1.087019
C17	H35	1.088187
C17	H33	1.090010
C18	H37	1.089997
C18	H38	1.089387
C18	H36	1.089327
C19	C26	1.395949
C19	C20	1.393179
C19	C25	1.491523
C20	H39	1.081506
C21	C22	1.449224
C22	H40	1.077395
C24	H41	1.081619
C24	C28	1.380455
C26	C28	1.388880
C27	H42	1.083954
C27	H44	1.088081
C27	H43	1.083130
C28	H45	1.080600
C30	H47	1.092825
C30	C31	1.492714
C30	H46	1.092571
C31	H48	1.085549
C31	C32	1.323830
C32	H50	1.081521
C32	H49	1.080648

Total SCF energy

	Value	Units
Total Energy	-2093.78368000	Eh
Nuclear Repulsion	3484.56352191	Eh
Electronic Energy	-5578.34720191	Eh
One Electron Energy	-9806.17495416	Eh
Two Electron Energy	4227.82775225	Eh
Potential Energy	-4180.68286827	Eh
Kinetic Energy	2086.89918826	Eh
Virial Ratio	2.00329891
Dispersion correction	-0.027819555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.68976	-51.70019	-1.01043
y	12.13891	-12.97005	-0.83114
z	7.95400	-7.24881	0.70519
μ [Debye]			3.77784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78368	Eh
Final Single Point Energy	-2093.81149956
Nuclear Repulsion	3484.56352191	Eh
Dispersion correction	-0.027819555	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License