butafenacil_CONF187_water

Title:	butafenacil_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364740
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_CONF187_water
Cl	3.288940	-2.892805	0.459841
F	-6.824119	0.364347	0.266209
F	-6.158864	1.924756	-1.072473
F	-6.728729	0.009244	-1.842550
O	2.391979	1.231797	-0.349805
O	4.486044	1.241335	1.219590
O	-2.040623	0.277418	1.597690
O	-2.298622	-1.892551	-2.363788
O	5.773108	2.214126	-0.327207
O	3.746566	-0.399514	-1.056647
N	-2.163615	-0.776091	-0.396106
N	-3.947209	0.539196	0.388193
C	3.374962	2.257547	-0.592005
C	-0.838957	-1.270370	-0.195461
C	-4.683947	0.127672	-0.694536
C	-2.681633	0.030680	0.599058
C	2.824848	3.498962	0.102470
C	3.557067	2.512234	-2.077815
C	1.543462	-0.928464	-0.300082
C	0.242672	-0.458848	-0.472588
C	-2.837423	-1.176699	-1.541223
C	-4.187873	-0.687964	-1.637050
C	4.691209	1.882944	0.088232
C	-0.650950	-2.559524	0.272110
C	2.686507	-0.032337	-0.617527
C	1.724397	-2.233169	0.163564
C	-4.447756	1.444122	1.429452
C	0.633251	-3.038523	0.453140
C	-6.112869	0.612972	-0.832996
C	5.607919	0.793899	1.977843
C	5.134177	-0.126520	3.047443
C	3.892710	-0.554910	3.234071
H	1.890989	3.804159	-0.369739
H	2.639823	3.326343	1.162131
H	3.532895	4.320927	0.006792
H	2.584892	2.699204	-2.533334
H	4.163416	3.403902	-2.228252
H	4.033613	1.686933	-2.602218
H	0.071398	0.543693	-0.840703
H	-4.769748	-1.005638	-2.487062
H	-1.497442	-3.192865	0.501161
H	-3.609564	1.984431	1.852691
H	-5.115369	2.187113	1.012708
H	-4.948417	0.893574	2.222343
H	0.784178	-4.041350	0.826867
H	6.128614	1.651218	2.413710
H	6.322953	0.276531	1.331520
H	5.925370	-0.464767	3.708002
H	3.667282	-1.236297	4.043465
H	3.058257	-0.256264	2.613067

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	1.723570
F2	C29	1.332645
F3	C29	1.334257
F4	C29	1.327769
O5	C25	1.325314
O5	C13	1.441208
O6	C30	1.426096
O6	C23	1.316710
O7	C16	1.212039
O8	C21	1.216291
O9	C23	1.205312
O10	C25	1.204728
N11	C21	1.387731
N11	C14	1.428037
N11	C16	1.381873
N12	C16	1.380121
N12	C15	1.372748
N12	C27	1.467535
C13	C18	1.518440
C13	C17	1.525133
C13	C23	1.528253
C14	C24	1.384156
C14	C20	1.380322
C15	C29	1.515422
C15	C22	1.341523
C17	H33	1.090055
C17	H35	1.089087
C17	H34	1.089455
C18	H37	1.088743
C18	H38	1.087757
C18	H36	1.089761
C19	C26	1.396410
C19	C20	1.393683
C19	C25	1.486730
C20	H39	1.081634
C21	C22	1.439361
C22	H40	1.077968
C24	C28	1.382528
C24	H41	1.081727
C26	C28	1.386740
C27	H42	1.083342
C27	H43	1.082321
C27	H44	1.087401
C28	H45	1.080793
C30	H46	1.093663
C30	C31	1.488505
C30	H47	1.093927
C31	C32	1.326495
C31	H48	1.084774
C32	H50	1.082196
C32	H49	1.081769

Solvation input


CPCM Dielectric	-0.05983472Eh
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	-2093.80703378	Eh
Nuclear Repulsion	3544.40238163	Eh
Electronic Energy	-5638.20941541	Eh
One Electron Energy	-9925.98541311	Eh
Two Electron Energy	4287.77599770	Eh
Potential Energy	-4180.61580794	Eh
Kinetic Energy	2086.80877416	Eh
Virial Ratio	2.00335357
Dispersion correction	-0.028843258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.63748	-40.86250	-3.22502
y	17.39098	-15.98088	1.41010
z	12.20006	-10.63690	1.56315
μ [Debye]			9.78925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80703378	Eh
Final Single Point Energy	-2093.83587704
CPCM Dielectric	-0.05983472	Eh
Nuclear Repulsion	3544.40238163	Eh
Dispersion correction	-0.028843258	Eh

Report data

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