butafenacil_CONF203_water

Title:	butafenacil_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364733
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_CONF203_water
Cl	3.253843	-1.655789	-1.783224
F	-7.195236	0.234847	-0.544097
F	-7.021646	-1.333445	0.902525
F	-6.674380	0.717582	1.477170
O	3.299667	-0.251695	0.738497
O	4.589927	1.738908	-0.440621
O	-2.115753	-1.719978	1.523889
O	-2.747925	0.274475	-2.489933
O	5.007452	2.718715	1.529472
O	1.950027	1.527761	0.784673
N	-2.439448	-0.726735	-0.477984
N	-4.185173	-0.880743	1.087842
C	4.334721	0.404850	1.493747
C	-1.061573	-0.947383	-0.778431
C	-5.027152	-0.332148	0.151818
C	-2.870593	-1.150326	0.765936
C	5.560580	-0.488208	1.334033
C	3.942636	0.524473	2.956101
C	1.253364	-0.419696	-0.373404
C	-0.098871	-0.195800	-0.135294
C	-3.224302	-0.094061	-1.434020
C	-4.607640	0.054257	-1.062058
C	4.657656	1.767020	0.880039
C	-0.696550	-1.911571	-1.701221
C	2.198647	0.400642	0.428560
C	1.614772	-1.377610	-1.323783
C	-4.606887	-1.188893	2.458701
C	0.642226	-2.110770	-1.986562
C	-6.492816	-0.176285	0.504112
C	4.900415	2.929581	-1.163863
C	6.359469	3.095786	-1.421216
C	7.325127	2.246181	-1.099361
H	6.408832	-0.052691	1.859895
H	5.362893	-1.468047	1.769113
H	5.834518	-0.622838	0.288165
H	4.800228	0.839790	3.547648
H	3.134223	1.232471	3.126426
H	3.632351	-0.452080	3.326976
H	-0.395769	0.558942	0.581252
H	-5.273574	0.482807	-1.794062
H	-1.446864	-2.508230	-2.202409
H	-5.044911	-0.313714	2.928354
H	-5.300082	-2.024115	2.486003
H	-3.733485	-1.462932	3.035305
H	0.929557	-2.845295	-2.725516
H	4.498736	3.808752	-0.654643
H	4.363703	2.841280	-2.109810
H	6.601391	4.015970	-1.943598
H	8.354360	2.466433	-1.349463
H	7.146962	1.307141	-0.589778

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	1.724826
F2	C29	1.327089
F3	C29	1.333197
F4	C29	1.333719
O5	C13	1.439719
O5	C25	1.316757
O6	C23	1.322694
O6	C30	1.427300
O7	C16	1.211932
O8	C21	1.215609
O9	C23	1.204095
O10	C25	1.207901
N11	C21	1.389344
N11	C16	1.382987
N11	C14	1.427408
N12	C27	1.466988
N12	C16	1.380007
N12	C15	1.373327
C13	C17	1.525055
C13	C18	1.518723
C13	C23	1.528539
C14	C24	1.383634
C14	C20	1.380325
C15	C29	1.515446
C15	C22	1.341191
C17	H34	1.090165
C17	H35	1.089499
C17	H33	1.088916
C18	H36	1.088493
C18	H37	1.088027
C18	H38	1.089716
C19	C26	1.396938
C19	C20	1.391174
C19	C25	1.486493
C20	H39	1.082230
C21	C22	1.440131
C22	H40	1.078403
C24	C28	1.383265
C24	H41	1.081740
C26	C28	1.386595
C27	H43	1.085753
C27	H44	1.081851
C27	H42	1.085531
C28	H45	1.080805
C30	C31	1.490870
C30	H47	1.091179
C30	H46	1.092517
C31	C32	1.325864
C31	H48	1.085425
C32	H50	1.083150
C32	H49	1.081842

Solvation input


CPCM Dielectric	-0.05731257Eh
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	-2093.80493126	Eh
Nuclear Repulsion	3491.94517514	Eh
Electronic Energy	-5585.75010640	Eh
One Electron Energy	-9821.35271951	Eh
Two Electron Energy	4235.60261312	Eh
Potential Energy	-4180.63122022	Eh
Kinetic Energy	2086.82628896	Eh
Virial Ratio	2.00334414
Dispersion correction	-0.028041948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.64413	-54.13010	-1.48596
y	8.11897	-9.72801	-1.60903
z	9.75965	-9.47001	0.28964
μ [Debye]			5.61557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80493126	Eh
Final Single Point Energy	-2093.83297321
CPCM Dielectric	-0.05731257	Eh
Nuclear Repulsion	3491.94517514	Eh
Dispersion correction	-0.028041948	Eh

Report data

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