butafenacil_CONF529_gas

Title:	butafenacil_CONF529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365036
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_CONF529_gas
Cl	3.257176	-2.365001	-1.771390
F	-6.875595	0.840912	-0.487652
F	-6.974059	-0.846618	0.830275
F	-6.329926	1.076675	1.570523
O	2.284143	0.925864	0.819397
O	4.580024	1.571050	-0.345335
O	-2.138575	-1.903681	1.531822
O	-2.437198	0.363225	-2.385638
O	5.652291	1.588845	1.621348
O	3.570901	-0.902010	0.752564
N	-2.266933	-0.749106	-0.409383
N	-4.091343	-0.826993	1.087669
C	3.245834	1.647874	1.603216
C	-0.925179	-1.134163	-0.715367
C	-4.830383	-0.099898	0.185246
C	-2.785398	-1.213022	0.789223
C	3.262238	1.154988	3.041527
C	2.791659	3.103573	1.531417
C	1.445472	-0.921837	-0.323681
C	0.132746	-0.543013	-0.054930
C	-2.956962	0.017425	-1.356295
C	-4.324103	0.321588	-0.981835
C	4.641422	1.562229	0.977930
C	-0.689913	-2.093481	-1.684053
C	2.560207	-0.326702	0.464203
C	1.672602	-1.884314	-1.308320
C	-4.619083	-1.318066	2.361154
C	0.607482	-2.456912	-1.988088
C	-6.266905	0.243586	0.528805
C	5.809321	1.445617	-1.070380
C	6.543564	2.743192	-1.158538
C	6.720965	3.401205	-2.295493
H	3.903368	1.792053	3.647386
H	2.254861	1.200844	3.456568
H	3.632310	0.136178	3.127744
H	3.485574	3.738327	2.081164
H	2.740317	3.457440	0.502559
H	1.805789	3.213547	1.983813
H	-0.062240	0.212682	0.692791
H	-4.904794	0.894070	-1.686066
H	-1.515131	-2.555291	-2.208638
H	-3.781380	-1.565778	3.001581
H	-5.207126	-0.555410	2.859269
H	-5.219452	-2.215372	2.223595
H	0.799149	-3.191756	-2.756772
H	5.516021	1.098012	-2.060276
H	6.430109	0.676245	-0.606231
H	6.954481	3.134299	-0.234959
H	7.274362	4.329582	-2.331701
H	6.323903	3.038623	-3.236005

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	1.719409
F2	C29	1.326833
F3	C29	1.333977
F4	C29	1.335360
O5	C25	1.330900
O5	C13	1.435451
O6	C30	1.432688
O6	C23	1.324718
O7	C16	1.202848
O8	C21	1.203860
O9	C23	1.198562
O10	C25	1.198179
N11	C21	1.400126
N11	C16	1.385886
N11	C14	1.429055
N12	C15	1.374487
N12	C16	1.394124
N12	C27	1.463361
C13	C18	1.526594
C13	C17	1.520508
C13	C23	1.531660
C14	C24	1.383472
C14	C20	1.380160
C15	C29	1.516446
C15	C22	1.340167
C17	H35	1.087364
C17	H34	1.090491
C17	H33	1.088101
C18	H37	1.089223
C18	H38	1.090273
C18	H36	1.089336
C19	C26	1.395516
C19	C20	1.392474
C19	C25	1.489154
C20	H39	1.080824
C21	C22	1.449762
C22	H40	1.077441
C24	C28	1.381214
C24	H41	1.081408
C26	C28	1.387240
C27	H42	1.083169
C27	H44	1.088358
C27	H43	1.084231
C28	H45	1.080559
C30	H46	1.089380
C30	H47	1.092129
C30	C31	1.493514
C31	C32	1.325564
C31	H48	1.083889
C32	H49	1.081408
C32	H50	1.083368

Total SCF energy

	Value	Units
Total Energy	-2093.78459935	Eh
Nuclear Repulsion	3481.94105235	Eh
Electronic Energy	-5575.72565170	Eh
One Electron Energy	-9800.80628241	Eh
Two Electron Energy	4225.08063071	Eh
Potential Energy	-4180.67315189	Eh
Kinetic Energy	2086.88855253	Eh
Virial Ratio	2.00330446
Dispersion correction	-0.026807640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.94289	-44.80378	-1.86089
y	17.95360	-17.52129	0.43231
z	8.40851	-8.20269	0.20582
μ [Debye]			4.88408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78459935	Eh
Final Single Point Energy	-2093.81140699
Nuclear Repulsion	3481.94105235	Eh
Dispersion correction	-0.026807640	Eh

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