butafenacil_CONF40_water

Title:	butafenacil_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364700
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_CONF40_water
Cl	3.215839	-2.824271	0.730098
F	-6.412407	0.799075	-2.248190
F	-7.071944	-0.382876	-0.588377
F	-6.403260	1.646071	-0.281085
O	2.279394	1.312442	-0.124660
O	4.397578	1.582395	1.464474
O	-2.514440	-0.587564	1.840826
O	-1.908855	-0.969056	-2.627996
O	5.641104	2.283204	-0.259805
O	3.704018	-0.306809	-0.697860
N	-2.226694	-0.810006	-0.389361
N	-4.301189	-0.161449	0.506911
C	3.235028	2.345370	-0.442176
C	-0.900318	-1.280161	-0.148116
C	-4.758597	0.030582	-0.772326
C	-2.986826	-0.518042	0.726783
C	2.662918	3.618345	0.169550
C	3.389966	2.496614	-1.945087
C	1.473300	-0.874580	-0.080039
C	0.172482	-0.425706	-0.303609
C	-2.649616	-0.686760	-1.706007
C	-3.998626	-0.204665	-1.852969
C	4.570566	2.044572	0.240712
C	-0.704165	-2.593952	0.240647
C	2.611376	0.046402	-0.332192
C	1.660379	-2.196183	0.334402
C	-5.092355	0.078870	1.718843
C	0.577083	-3.046519	0.494791
C	-6.175596	0.528811	-0.971162
C	5.560222	1.223737	2.241788
C	6.093251	-0.107116	1.826273
C	5.989436	-1.189890	2.585528
H	2.481273	3.514170	1.238432
H	3.356466	4.444525	0.018303
H	1.723793	3.875702	-0.320319
H	4.000613	3.370110	-2.169054
H	3.850414	1.633006	-2.420725
H	2.410358	2.659465	-2.394115
H	-0.004091	0.594272	-0.616561
H	-4.362719	-0.054116	-2.856505
H	-1.544477	-3.265329	0.357367
H	-4.929960	1.084758	2.099211
H	-6.146871	-0.079060	1.538173
H	-4.798480	-0.638680	2.476232
H	0.731242	-4.065269	0.821555
H	5.206541	1.196822	3.270643
H	6.315070	2.007231	2.159791
H	6.585676	-0.167993	0.861693
H	6.389303	-2.143368	2.266542
H	5.504399	-1.164097	3.554376

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	1.723521
F2	C29	1.326621
F3	C29	1.334593
F4	C29	1.332782
O5	C25	1.325194
O5	C13	1.442565
O6	C30	1.443812
O6	C23	1.319517
O7	C16	1.212053
O8	C21	1.215928
O9	C23	1.205618
O10	C25	1.205130
N11	C14	1.427767
N11	C21	1.388384
N11	C16	1.381601
N12	C27	1.467132
N12	C15	1.372059
N12	C16	1.379512
C13	C18	1.518427
C13	C17	1.523806
C13	C23	1.529862
C14	C20	1.380279
C14	C24	1.384074
C15	C29	1.515142
C15	C22	1.341897
C17	H34	1.089246
C17	H33	1.089200
C17	H35	1.090028
C18	H37	1.088146
C18	H36	1.089057
C18	H38	1.089852
C19	C26	1.397639
C19	C20	1.394130
C19	C25	1.485600
C20	H39	1.081421
C21	C22	1.440084
C22	H40	1.078106
C24	H41	1.081894
C24	C28	1.382390
C26	C28	1.386480
C27	H42	1.087595
C27	H43	1.081475
C27	H44	1.083918
C28	H45	1.080921
C30	C31	1.492629
C30	H46	1.088282
C30	H47	1.091046
C31	C32	1.326516
C31	H48	1.084713
C32	H49	1.082019
C32	H50	1.083786

Solvation input


CPCM Dielectric	-0.05968292Eh
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	-2093.80635342	Eh
Nuclear Repulsion	3517.36876376	Eh
Electronic Energy	-5611.17511718	Eh
One Electron Energy	-9872.47737175	Eh
Two Electron Energy	4261.30225457	Eh
Potential Energy	-4180.62089333	Eh
Kinetic Energy	2086.81453990	Eh
Virial Ratio	2.00335047
Dispersion correction	-0.028005243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.73391	-43.33439	-3.60049
y	14.39910	-13.67754	0.72156
z	11.28248	-9.65770	1.62478
μ [Debye]			10.20654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80635342	Eh
Final Single Point Energy	-2093.83435866
CPCM Dielectric	-0.05968292	Eh
Nuclear Repulsion	3517.36876376	Eh
Dispersion correction	-0.028005243	Eh

Report data

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