butafenacil_CONF188_octanol

Title:	butafenacil_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364936
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_CONF188_octanol
Cl	3.247160	-2.949931	0.282364
F	-6.889882	0.297177	0.170153
F	-6.119930	2.113394	-0.713791
F	-6.631454	0.443389	-1.952057
O	2.377537	1.220207	-0.198156
O	4.620838	1.189684	1.189896
O	-2.171969	-0.081647	1.760076
O	-2.225153	-1.469477	-2.544176
O	5.741344	2.210964	-0.451692
O	3.693407	-0.353617	-1.084086
N	-2.193296	-0.743881	-0.397987
N	-4.018372	0.411022	0.530124
C	3.329110	2.268242	-0.461140
C	-0.874353	-1.264555	-0.235917
C	-4.685567	0.243151	-0.657262
C	-2.760083	-0.133668	0.704087
C	2.839491	3.457206	0.358764
C	3.364496	2.610123	-1.941122
C	1.508528	-0.928306	-0.312369
C	0.211246	-0.436865	-0.438453
C	-2.802100	-0.910899	-1.635815
C	-4.139278	-0.379653	-1.711972
C	4.709240	1.867135	0.061276
C	-0.694082	-2.592814	0.106402
C	2.653296	-0.018244	-0.581059
C	1.683036	-2.268698	0.036923
C	-4.588794	1.060537	1.714496
C	0.587496	-3.092506	0.248556
C	-6.095162	0.780523	-0.785384
C	5.820452	0.719223	1.797293
C	5.477811	-0.212464	2.906738
C	4.266342	-0.619276	3.260625
H	1.865410	3.786775	-0.003666
H	2.749592	3.213314	1.417068
H	3.533187	4.291066	0.258132
H	3.782273	1.815034	-2.555416
H	2.353233	2.820399	-2.289244
H	3.958683	3.507483	-2.104133
H	0.044671	0.595813	-0.714786
H	-4.667246	-0.506074	-2.643411
H	-1.547216	-3.238476	0.267908
H	-5.270805	1.854702	1.439997
H	-5.097671	0.337722	2.349775
H	-3.787345	1.520107	2.281709
H	0.733682	-4.126360	0.528749
H	6.405126	1.563016	2.176141
H	6.443032	0.203252	1.059977
H	6.346535	-0.579764	3.443584
H	4.140364	-1.311661	4.082659
H	3.360420	-0.290233	2.768451

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	1.723602
F2	C29	1.333512
F3	C29	1.335022
F4	C29	1.327552
O5	C25	1.325299
O5	C13	1.439802
O6	C30	1.424548
O6	C23	1.319294
O7	C16	1.209833
O8	C21	1.212434
O9	C23	1.202744
O10	C25	1.203055
N11	C16	1.381367
N11	C21	1.389516
N11	C14	1.427228
N12	C16	1.382115
N12	C27	1.466284
N12	C15	1.372303
C13	C18	1.519369
C13	C17	1.524993
C13	C23	1.529236
C14	C24	1.383457
C14	C20	1.380079
C15	C29	1.513982
C15	C22	1.341167
C17	H35	1.089341
C17	H33	1.090323
C17	H34	1.089758
C18	H38	1.088525
C18	H36	1.088146
C18	H37	1.089981
C19	C26	1.396105
C19	C20	1.392965
C19	C25	1.486910
C20	H39	1.081911
C21	C22	1.440856
C22	H40	1.078105
C24	C28	1.382875
C24	H41	1.082036
C26	C28	1.386959
C27	H44	1.084092
C27	H42	1.082214
C27	H43	1.088576
C28	H45	1.081079
C30	H46	1.094238
C30	C31	1.488728
C30	H47	1.094288
C31	C32	1.326043
C31	H48	1.085262
C32	H50	1.082220
C32	H49	1.082131

Solvation input


CPCM Dielectric	-0.04839682Eh
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	-2093.81702212	Eh
Nuclear Repulsion	3533.23075204	Eh
Electronic Energy	-5627.04777416	Eh
One Electron Energy	-9903.60574084	Eh
Two Electron Energy	4276.55796667	Eh
Potential Energy	-4180.64781954	Eh
Kinetic Energy	2086.83079742	Eh
Virial Ratio	2.00334777
Dispersion correction	-0.028377628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.00859	-40.97465	-2.96606
y	15.69720	-14.54674	1.15046
z	13.37607	-11.75020	1.62587
μ [Debye]			9.08119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81702212	Eh
Final Single Point Energy	-2093.84539975
CPCM Dielectric	-0.04839682	Eh
Nuclear Repulsion	3533.23075204	Eh
Dispersion correction	-0.028377628	Eh

Report data

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