butafenacil_CONF608_water

Title:	butafenacil_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364651
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_CONF608_water
Cl	3.218135	-2.771626	-1.648750
F	-6.933648	-0.459518	1.015854
F	-5.978995	1.396519	1.567585
F	-6.669582	1.084891	-0.438264
O	2.224721	0.842258	0.637738
O	4.338736	1.829211	-0.633664
O	-2.200511	-2.063960	1.606556
O	-2.337821	0.063681	-2.380315
O	5.552559	1.783560	1.246623
O	3.677932	-0.839959	0.463460
N	-2.256576	-0.955199	-0.356823
N	-4.053044	-0.821738	1.153548
C	3.150659	1.644370	1.398165
C	-0.928617	-1.405760	-0.629912
C	-4.731916	-0.066931	0.228035
C	-2.805381	-1.331207	0.854567
C	3.301118	1.110276	2.812096
C	2.541863	3.041861	1.416960
C	1.451907	-1.117397	-0.357412
C	0.141724	-0.715898	-0.097105
C	-2.892959	-0.197761	-1.330535
C	-4.217644	0.238954	-0.972570
C	4.493871	1.727916	0.673288
C	-0.722138	-2.506980	-1.441833
C	2.577582	-0.383834	0.279505
C	1.649634	-2.221817	-1.191753
C	-4.620983	-1.224238	2.445806
C	0.569835	-2.906260	-1.729528
C	-6.094533	0.486083	0.597702
C	5.513110	2.025248	-1.444725
C	6.002741	3.432057	-1.363087
C	7.245136	3.754075	-1.029996
H	3.812613	0.152152	2.861221
H	3.858728	1.820505	3.419258
H	2.315378	1.000423	3.262457
H	2.377938	3.431801	0.413448
H	1.588164	3.024963	1.944389
H	3.204428	3.725230	1.945989
H	-0.048412	0.137090	0.539010
H	-4.754051	0.833979	-1.694270
H	-1.558508	-3.052294	-1.857982
H	-5.154760	-0.404175	2.911518
H	-5.275957	-2.085756	2.335363
H	-3.811320	-1.488639	3.113509
H	0.736884	-3.754778	-2.377856
H	5.175948	1.794551	-2.454862
H	6.289861	1.308497	-1.173677
H	5.289881	4.206399	-1.628531
H	7.578321	4.783504	-1.024282
H	7.978040	3.002294	-0.761842

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	1.723755
F2	C29	1.331588
F3	C29	1.335259
F4	C29	1.327583
O5	C25	1.325196
O5	C13	1.441872
O6	C30	1.440627
O6	C23	1.320019
O7	C16	1.211727
O8	C21	1.215964
O9	C23	1.205251
O10	C25	1.205263
N11	C16	1.382040
N11	C14	1.428656
N11	C21	1.388096
N12	C15	1.373745
N12	C27	1.467819
N12	C16	1.380439
C13	C23	1.528609
C13	C17	1.518913
C13	C18	1.524456
C14	C24	1.383667
C14	C20	1.380371
C15	C29	1.516312
C15	C22	1.341452
C17	H33	1.087218
C17	H35	1.089301
C17	H34	1.088118
C18	H37	1.089958
C18	H38	1.088971
C18	H36	1.089018
C19	C20	1.394826
C19	C25	1.486917
C19	C26	1.398200
C20	H39	1.080917
C21	C22	1.440017
C22	H40	1.078257
C24	C28	1.382529
C24	H41	1.081694
C26	C28	1.386950
C27	H44	1.082261
C27	H43	1.087843
C27	H42	1.083655
C28	H45	1.080841
C30	H46	1.089622
C30	C31	1.491816
C30	H47	1.091119
C31	C32	1.325968
C31	H48	1.085466
C32	H50	1.083619
C32	H49	1.082021

Solvation input


CPCM Dielectric	-0.05989051Eh
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	-2093.80576558	Eh
Nuclear Repulsion	3481.95103198	Eh
Electronic Energy	-5575.75679756	Eh
One Electron Energy	-9801.31043019	Eh
Two Electron Energy	4225.55363263	Eh
Potential Energy	-4180.61325863	Eh
Kinetic Energy	2086.80749305	Eh
Virial Ratio	2.00335358
Dispersion correction	-0.026754874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.64120	-45.00026	-3.35906
y	19.14847	-18.27157	0.87690
z	9.20211	-8.68489	0.51722
μ [Debye]			8.92159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80576558	Eh
Final Single Point Energy	-2093.83252045
CPCM Dielectric	-0.05989051	Eh
Nuclear Repulsion	3481.95103198	Eh
Dispersion correction	-0.026754874	Eh

Report data

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