butafenacil_CONF114_water

Title:	butafenacil_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364762
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_CONF114_water
Cl	3.358011	-2.441329	0.638128
F	-7.083956	-0.662883	-0.354526
F	-6.553950	1.421507	-0.182878
F	-6.585577	0.471937	-2.101766
O	3.674797	-0.033779	-0.814916
O	4.510139	1.539384	1.151424
O	-2.436487	-0.483474	1.870111
O	-2.000251	-1.038648	-2.599366
O	5.132995	3.118754	-0.302035
O	2.189274	1.612125	-0.579554
N	-2.231269	-0.783141	-0.359337
N	-4.298796	-0.204203	0.598011
C	4.760071	0.871791	-1.097273
C	-0.870432	-1.165342	-0.157579
C	-4.820000	-0.104135	-0.667479
C	-2.959971	-0.484950	0.776839
C	4.648331	1.420105	-2.508117
C	6.024822	0.034572	-0.939575
C	1.480256	-0.619978	-0.224569
C	0.143690	-0.266164	-0.409984
C	-2.716119	-0.750433	-1.659624
C	-4.094806	-0.350701	-1.769006
C	4.798094	1.988131	-0.054080
C	-0.578330	-2.441738	0.291322
C	2.476285	0.437999	-0.547133
C	1.763266	-1.901554	0.258214
C	-5.061735	0.058313	1.824375
C	0.737414	-2.801824	0.509945
C	-6.274830	0.288027	-0.824824
C	4.439278	2.470222	2.229757
C	3.805075	1.815966	3.405611
C	3.331535	0.579027	3.476065
H	3.786194	2.068787	-2.648161
H	5.543492	1.985791	-2.760228
H	4.577491	0.591569	-3.212121
H	6.040277	-0.759357	-1.686195
H	6.903059	0.659190	-1.097290
H	6.095986	-0.416316	0.049288
H	-0.099727	0.727269	-0.762043
H	-4.511607	-0.274973	-2.760158
H	-1.368896	-3.154674	0.483978
H	-4.627307	-0.515824	2.633926
H	-5.033841	1.113443	2.085796
H	-6.086675	-0.274341	1.724493
H	0.964746	-3.789925	0.884389
H	3.855471	3.347437	1.937312
H	5.442565	2.821675	2.485675
H	3.737087	2.466105	4.271282
H	2.879496	0.220770	4.390797
H	3.369214	-0.123672	2.653701

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	1.725950
F2	C29	1.334202
F3	C29	1.332209
F4	C29	1.327014
O5	C25	1.315566
O5	C13	1.441389
O6	C30	1.426283
O6	C23	1.318155
O7	C16	1.212139
O8	C21	1.215997
O9	C23	1.204968
O10	C25	1.209131
N11	C21	1.388127
N11	C14	1.427817
N11	C16	1.382324
N12	C27	1.467978
N12	C15	1.372273
N12	C16	1.379584
C13	C17	1.517766
C13	C18	1.524926
C13	C23	1.528369
C14	C24	1.384205
C14	C20	1.378649
C15	C29	1.514952
C15	C22	1.341664
C17	H33	1.087971
C17	H34	1.088519
C17	H35	1.089547
C18	H37	1.089184
C18	H36	1.089956
C18	H38	1.089135
C19	C26	1.398432
C19	C20	1.394981
C19	C25	1.488434
C20	H39	1.081715
C21	C22	1.439628
C22	H40	1.077887
C24	H41	1.081845
C24	C28	1.381535
C26	C28	1.387886
C27	H43	1.087391
C27	H44	1.082191
C27	H42	1.083390
C28	H45	1.080848
C30	H46	1.093554
C30	H47	1.093434
C30	C31	1.487581
C31	H48	1.084753
C31	C32	1.326357
C32	H49	1.081398
C32	H50	1.082353

Solvation input


CPCM Dielectric	-0.05644062Eh
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	-2093.80519645	Eh
Nuclear Repulsion	3528.50412718	Eh
Electronic Energy	-5622.30932363	Eh
One Electron Energy	-9894.59737870	Eh
Two Electron Energy	4272.28805507	Eh
Potential Energy	-4180.62429249	Eh
Kinetic Energy	2086.81909605	Eh
Virial Ratio	2.00334773
Dispersion correction	-0.028732926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.29403	-46.00865	-1.71462
y	8.64032	-9.92537	-1.28505
z	10.05732	-8.84479	1.21253
μ [Debye]			6.25793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80519645	Eh
Final Single Point Energy	-2093.83392937
CPCM Dielectric	-0.05644062	Eh
Nuclear Repulsion	3528.50412718	Eh
Dispersion correction	-0.028732926	Eh

Report data

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