butafenacil_CONF541_water

Title:	butafenacil_CONF541_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364670
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_CONF541_water
Cl	3.156589	-3.414690	-1.343181
F	-6.578570	0.953878	-0.855313
F	-6.755759	-0.381586	0.813487
F	-5.991194	1.619258	1.091457
O	2.515457	0.152719	0.905867
O	5.262188	2.267902	0.353768
O	-2.055486	-1.660045	1.710981
O	-2.256057	-0.353252	-2.617423
O	3.211684	2.388473	-0.535747
O	3.748533	-0.538781	-0.828404
N	-2.152206	-0.980024	-0.441190
N	-3.890563	-0.488371	1.060584
C	3.558686	1.008937	1.406730
C	-0.864278	-1.555640	-0.659424
C	-4.593939	0.052487	0.013071
C	-2.665621	-1.081346	0.837891
C	4.679644	0.181830	2.015499
C	2.887303	1.866534	2.474474
C	1.531973	-1.374050	-0.536625
C	0.265172	-0.838887	-0.318416
C	-2.790077	-0.394069	-1.525433
C	-4.100951	0.121966	-1.232331
C	3.984484	1.947055	0.276368
C	-0.758342	-2.819564	-1.212540
C	2.727321	-0.561179	-0.189952
C	1.631653	-2.648310	-1.096312
C	-4.397416	-0.582160	2.434847
C	0.493427	-3.368320	-1.425351
C	-5.993026	0.567705	0.271154
C	5.784787	3.208862	-0.586833
C	5.515309	4.628804	-0.222203
C	4.930118	5.073923	0.880897
H	5.370411	0.825769	2.556767
H	4.254023	-0.514494	2.738389
H	5.248288	-0.386837	1.283211
H	2.033555	2.412816	2.074706
H	2.547459	1.238713	3.297886
H	3.599025	2.587066	2.875754
H	0.157566	0.150372	0.105947
H	-4.658746	0.551670	-2.048549
H	-1.644058	-3.383735	-1.472036
H	-5.032671	0.260657	2.676921
H	-4.939472	-1.513229	2.590486
H	-3.557925	-0.543858	3.120321
H	0.581213	-4.360978	-1.843846
H	5.415245	2.993121	-1.591763
H	6.860691	3.028347	-0.600234
H	5.873636	5.335506	-0.963862
H	4.801033	6.135997	1.040496
H	4.558423	4.423994	1.663713

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	1.724446
F2	C29	1.326996
F3	C29	1.333057
F4	C29	1.333666
O5	C13	1.439548
O5	C25	1.324898
O6	C30	1.429421
O6	C23	1.319644
O7	C16	1.212206
O8	C21	1.216259
O9	C23	1.204824
O10	C25	1.204573
N11	C16	1.381995
N11	C14	1.427487
N11	C21	1.387734
N12	C15	1.372789
N12	C16	1.379019
N12	C27	1.467752
C13	C18	1.525223
C13	C17	1.520280
C13	C23	1.529408
C14	C24	1.383714
C14	C20	1.380463
C15	C22	1.341227
C15	C29	1.513110
C17	H34	1.090225
C17	H33	1.088479
C17	H35	1.087651
C18	H37	1.089798
C18	H38	1.089376
C18	H36	1.089552
C19	C26	1.395322
C19	C20	1.392408
C19	C25	1.486539
C20	H39	1.081802
C21	C22	1.438955
C22	H40	1.077958
C24	C28	1.383238
C24	H41	1.081721
C26	C28	1.386449
C27	H44	1.084475
C27	H43	1.088548
C27	H42	1.082815
C28	H45	1.080840
C30	C31	1.490573
C30	H47	1.091025
C30	H46	1.092241
C31	C32	1.325673
C31	H48	1.085304
C32	H50	1.083220
C32	H49	1.081728

Solvation input


CPCM Dielectric	-0.06183112Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80693197	Eh
Nuclear Repulsion	3482.13432628	Eh
Electronic Energy	-5575.94125824	Eh
One Electron Energy	-9802.27718974	Eh
Two Electron Energy	4226.33593150	Eh
Potential Energy	-4180.62247453	Eh
Kinetic Energy	2086.81554256	Eh
Virial Ratio	2.00335027
Dispersion correction	-0.027157879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.29321	-44.68664	-1.39343
y	20.71701	-20.10192	0.61510
z	17.19346	-14.65641	2.53705
μ [Debye]			7.52159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80693197	Eh
Final Single Point Energy	-2093.83408985
CPCM Dielectric	-0.06183112	Eh
Nuclear Repulsion	3482.13432628	Eh
Dispersion correction	-0.027157879	Eh

Report data

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