butafenacil_CONF63_water

Title:	butafenacil_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364645
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_CONF63_water
Cl	3.372399	-2.381980	0.647667
F	-7.104122	-0.751078	-0.369299
F	-6.600609	1.347734	-0.332316
F	-6.590582	0.272000	-2.179846
O	3.491478	0.060681	-0.976220
O	4.992516	1.003398	1.021161
O	-2.545268	-0.681062	1.924582
O	-1.940519	-1.010814	-2.544621
O	5.231322	2.951116	-0.059760
O	2.242027	1.627025	0.013566
N	-2.257234	-0.843343	-0.305939
N	-4.356959	-0.293542	0.596754
C	4.550296	0.989408	-1.292551
C	-0.893625	-1.202749	-0.080688
C	-4.839956	-0.187817	-0.685262
C	-3.029831	-0.607546	0.815990
C	4.141132	1.899555	-2.436227
C	5.733484	0.117534	-1.694610
C	1.435502	-0.598473	-0.081208
C	0.096768	-0.256083	-0.248363
C	-2.694700	-0.771818	-1.621535
C	-4.077568	-0.401600	-1.767622
C	4.938024	1.782571	-0.042420
C	-0.572274	-2.498433	0.285491
C	2.427994	0.482141	-0.323249
C	1.751421	-1.899651	0.308803
C	-5.196331	-0.092304	1.783940
C	0.750783	-2.841637	0.496257
C	-6.297919	0.175541	-0.888426
C	5.331714	1.576354	2.299606
C	4.112055	2.100438	2.980220
C	3.670188	1.616380	4.133620
H	3.805648	1.293732	-3.277658
H	3.346621	2.593676	-2.170857
H	4.998670	2.479485	-2.773542
H	5.496836	-0.434462	-2.604317
H	6.601405	0.742945	-1.899641
H	5.999389	-0.595605	-0.915546
H	-0.166777	0.754273	-0.532690
H	-4.463003	-0.316212	-2.770698
H	-1.347299	-3.241815	0.416860
H	-4.597358	-0.273658	2.666065
H	-5.563679	0.927849	1.836746
H	-6.022223	-0.796643	1.799047
H	1.002347	-3.845819	0.807315
H	6.086909	2.353210	2.172309
H	5.775047	0.760883	2.868075
H	3.594802	2.925455	2.501129
H	2.796676	2.027673	4.621890
H	4.169385	0.796595	4.636732

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	1.724830
F2	C29	1.333446
F3	C29	1.332260
F4	C29	1.327675
O5	C13	1.443501
O5	C25	1.317193
O6	C30	1.441442
O6	C23	1.319577
O7	C16	1.212098
O8	C21	1.215729
O9	C23	1.204916
O10	C25	1.207803
N11	C21	1.388267
N11	C14	1.428055
N11	C16	1.382473
N12	C27	1.467805
N12	C15	1.374056
N12	C16	1.381279
C13	C18	1.523729
C13	C23	1.530447
C13	C17	1.517820
C14	C24	1.384251
C14	C20	1.380279
C15	C29	1.516232
C15	C22	1.341060
C17	H34	1.087875
C17	H35	1.088794
C17	H33	1.089760
C18	H38	1.089134
C18	H36	1.090077
C18	H37	1.089249
C19	C26	1.394625
C19	C20	1.391898
C19	C25	1.487061
C20	H39	1.082182
C21	C22	1.439002
C22	H40	1.077967
C24	H41	1.081914
C24	C28	1.383001
C26	C28	1.386994
C27	H42	1.081574
C27	H43	1.085562
C27	H44	1.085550
C28	H45	1.080936
C30	H46	1.090885
C30	C31	1.491800
C30	H47	1.088437
C31	C32	1.326609
C31	H48	1.085234
C32	H49	1.081939
C32	H50	1.083682

Solvation input


CPCM Dielectric	-0.05671272Eh
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	-2093.80500513	Eh
Nuclear Repulsion	3509.47414142	Eh
Electronic Energy	-5603.27914654	Eh
One Electron Energy	-9856.92409327	Eh
Two Electron Energy	4253.64494673	Eh
Potential Energy	-4180.62518444	Eh
Kinetic Energy	2086.82017931	Eh
Virial Ratio	2.00334711
Dispersion correction	-0.027920612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.17085	-45.86289	-1.69204
y	10.63059	-12.10005	-1.46946
z	8.90429	-8.25333	0.65096
μ [Debye]			5.93175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80500513	Eh
Final Single Point Energy	-2093.83292574
CPCM Dielectric	-0.05671272	Eh
Nuclear Repulsion	3509.47414142	Eh
Dispersion correction	-0.027920612	Eh

Report data

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