butafenacil_CONF467_octanol

Title:	butafenacil_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364875
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_CONF467_octanol
Cl	3.310367	-3.155759	-0.428335
F	-6.869524	-0.074959	0.801875
F	-6.167453	1.689187	-0.224772
F	-6.875749	0.002041	-1.337772
O	3.527860	-0.309080	0.149628
O	4.589291	3.015710	-0.093393
O	-2.013001	-0.589445	1.817632
O	-2.551245	-1.886298	-2.482021
O	3.168832	2.120767	1.384338
O	2.262111	0.921255	-1.216751
N	-2.269580	-1.193633	-0.342842
N	-3.981735	-0.066431	0.810788
C	4.600334	0.652750	0.127446
C	-0.921033	-1.661705	-0.351864
C	-4.781273	-0.212927	-0.295279
C	-2.714153	-0.616730	0.832458
C	5.315093	0.632762	-1.214057
C	5.540603	0.209941	1.242337
C	1.433881	-1.163734	-0.468023
C	0.105400	-0.749163	-0.484880
C	-3.021528	-1.350375	-1.501085
C	-4.361962	-0.825770	-1.412673
C	4.011936	2.007337	0.534710
C	-0.646152	-3.013192	-0.239039
C	2.449172	-0.080369	-0.571831
C	1.703771	-2.528907	-0.363556
C	-4.411051	0.583602	2.052429
C	0.667615	-3.445947	-0.261184
C	-6.186753	0.354635	-0.259147
C	4.170723	4.339171	0.240079
C	4.829760	4.881549	1.462772
C	5.804987	4.313532	2.158083
H	5.598484	-0.392826	-1.452090
H	4.715313	1.021626	-2.033969
H	6.232685	1.216760	-1.160976
H	5.959361	-0.769965	1.010872
H	6.367950	0.912878	1.337125
H	5.028152	0.151655	2.202492
H	-0.123800	0.304002	-0.583061
H	-4.992796	-0.937568	-2.280033
H	-1.447900	-3.732612	-0.136907
H	-5.047485	1.435272	1.848981
H	-4.923025	-0.117834	2.707258
H	-3.537236	0.963144	2.566950
H	0.884820	-4.503040	-0.195426
H	3.083599	4.385986	0.337951
H	4.436337	4.948828	-0.625612
H	4.451243	5.854152	1.761861
H	6.219340	4.808833	3.026144
H	6.233308	3.350703	1.907070

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	1.725772
F2	C29	1.332852
F3	C29	1.335134
F4	C29	1.327580
O5	C13	1.440767
O5	C25	1.317718
O6	C30	1.427568
O6	C23	1.320859
O7	C16	1.209515
O8	C21	1.212689
O9	C23	1.202314
O10	C25	1.205887
N11	C16	1.382676
N11	C14	1.427498
N11	C21	1.389792
N12	C16	1.382050
N12	C27	1.465786
N12	C15	1.372628
C13	C18	1.524194
C13	C17	1.520168
C13	C23	1.531986
C14	C24	1.383765
C14	C20	1.379852
C15	C29	1.516181
C15	C22	1.341629
C17	H35	1.088966
C17	H34	1.087753
C17	H33	1.090321
C18	H37	1.089774
C18	H36	1.090482
C18	H38	1.089909
C19	C26	1.395511
C19	C20	1.391767
C19	C25	1.488379
C20	H39	1.082279
C21	C22	1.442148
C22	H40	1.078315
C24	C28	1.383384
C24	H41	1.082033
C26	C28	1.387466
C27	H44	1.082745
C27	H42	1.082488
C27	H43	1.087626
C28	H45	1.081179
C30	H47	1.091629
C30	H46	1.092524
C30	C31	1.491134
C31	C32	1.325582
C31	H48	1.085673
C32	H49	1.081916
C32	H50	1.083285

Solvation input


CPCM Dielectric	-0.04827225Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81523198	Eh
Nuclear Repulsion	3474.44508120	Eh
Electronic Energy	-5568.26031318	Eh
One Electron Energy	-9786.91018450	Eh
Two Electron Energy	4218.64987132	Eh
Potential Energy	-4180.63786052	Eh
Kinetic Energy	2086.82262854	Eh
Virial Ratio	2.00335084
Dispersion correction	-0.027460368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.88052	-51.30132	-0.42081
y	20.49672	-19.88608	0.61063
z	11.01863	-10.28592	0.73270
μ [Debye]			2.64982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81523198	Eh
Final Single Point Energy	-2093.84269235
CPCM Dielectric	-0.04827225	Eh
Nuclear Repulsion	3474.4450812	Eh
Dispersion correction	-0.027460368	Eh

Report data

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