butafenacil_CONF95_water

Title:	butafenacil_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364585
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_CONF95_water
Cl	3.489579	-3.500826	-0.238175
F	-6.380635	0.639329	0.363404
F	-5.293277	2.457611	-0.060106
F	-5.991589	1.216815	-1.660712
O	3.768317	-0.284768	-0.448987
O	2.982613	2.220690	-0.156297
O	-1.890722	-0.885434	1.896119
O	-1.797913	-1.005859	-2.633538
O	4.652556	2.609305	1.288716
O	2.985031	-0.117357	1.640547
N	-1.836125	-0.937777	-0.365185
N	-3.549905	0.192341	0.784142
C	4.790531	0.711549	-0.206606
C	-0.564333	-1.585189	-0.314114
C	-4.163335	0.425892	-0.420855
C	-2.397619	-0.564974	0.842803
C	5.311462	1.090296	-1.586631
C	5.906269	0.151521	0.655178
C	1.795702	-1.426366	0.073738
C	0.539830	-0.840387	0.051907
C	-2.375667	-0.670255	-1.617700
C	-3.639259	0.018104	-1.586281
C	4.136108	1.946340	0.425806
C	-0.432312	-2.923692	-0.644018
C	2.922748	-0.565070	0.523298
C	1.930362	-2.761669	-0.276879
C	-4.086602	0.612254	2.083885
C	0.821157	-3.515082	-0.626381
C	-5.471667	1.190061	-0.440208
C	2.158745	3.294849	0.346370
C	1.295433	2.807734	1.463460
C	-0.011524	2.615507	1.330232
H	5.803508	0.233417	-2.046762
H	4.515166	1.430817	-2.247192
H	6.047001	1.888741	-1.496598
H	6.730652	0.861723	0.699480
H	5.595372	-0.069843	1.673724
H	6.287540	-0.763213	0.201812
H	0.429364	0.205038	0.313481
H	-4.120863	0.208290	-2.531792
H	-1.297399	-3.513757	-0.914980
H	-3.260184	0.844801	2.745458
H	-4.671886	1.516959	1.995707
H	-4.689690	-0.174142	2.531891
H	0.928350	-4.559997	-0.881422
H	1.555986	3.605300	-0.505083
H	2.782675	4.135981	0.650453
H	1.781421	2.605856	2.412339
H	-0.617647	2.253433	2.151263
H	-0.524106	2.810184	0.394969

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	1.725981
F2	C29	1.332412
F3	C29	1.335284
F4	C29	1.326900
O5	C13	1.447867
O5	C25	1.318671
O6	C30	1.444040
O6	C23	1.320857
O7	C16	1.212070
O8	C21	1.215877
O9	C23	1.204514
O10	C25	1.205227
N11	C14	1.428008
N11	C21	1.389772
N11	C16	1.383290
N12	C16	1.380120
N12	C27	1.467550
N12	C15	1.372174
C13	C18	1.516962
C13	C17	1.522921
C13	C23	1.533924
C14	C20	1.381259
C14	C24	1.384867
C15	C29	1.515276
C15	C22	1.341329
C17	H34	1.089212
C17	H35	1.089329
C17	H33	1.089987
C18	H36	1.089016
C18	H37	1.087702
C18	H38	1.089792
C19	C25	1.488008
C19	C26	1.387119
C19	C20	1.386024
C20	H39	1.083299
C21	C22	1.439267
C22	H40	1.078009
C24	C28	1.386087
C24	H41	1.081653
C26	C28	1.385683
C27	H42	1.083847
C27	H43	1.081122
C27	H44	1.087586
C28	H45	1.080918
C30	H47	1.090531
C30	C31	1.493479
C30	H46	1.088426
C31	H48	1.085039
C31	C32	1.327719
C32	H50	1.084139
C32	H49	1.082855

Solvation input


CPCM Dielectric	-0.05827191Eh
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	-2093.80433634	Eh
Nuclear Repulsion	3613.36190270	Eh
Electronic Energy	-5707.16623905	Eh
One Electron Energy	-10063.71026122	Eh
Two Electron Energy	4356.54402217	Eh
Potential Energy	-4180.62170794	Eh
Kinetic Energy	2086.81737159	Eh
Virial Ratio	2.00334814
Dispersion correction	-0.030682438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.40500	-35.70672	-2.30172
y	13.37190	-12.71711	0.65480
z	6.34683	-7.21017	-0.86334
μ [Debye]			6.46638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80433634	Eh
Final Single Point Energy	-2093.83501878
CPCM Dielectric	-0.05827191	Eh
Nuclear Repulsion	3613.3619027	Eh
Dispersion correction	-0.030682438	Eh

Report data

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