butafenacil_CONF204_water

Title:	butafenacil_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364732
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_CONF204_water
Cl	3.363103	-1.792907	-1.653758
F	-6.597007	0.777164	1.498717
F	-6.946090	0.715682	-0.612413
F	-6.999869	-1.102296	0.512653
O	3.539807	-0.372606	0.828422
O	4.835749	1.759817	-0.176164
O	-2.202494	-1.990509	1.407357
O	-2.339355	0.834408	-2.122846
O	5.149367	2.561819	1.884992
O	2.192144	1.393583	1.035076
N	-2.275137	-0.569933	-0.344884
N	-4.169249	-0.924203	1.001203
C	4.587533	0.232353	1.612569
C	-0.906044	-0.868554	-0.621780
C	-4.887370	-0.125899	0.145199
C	-2.846520	-1.214988	0.734285
C	5.831460	-0.600776	1.324727
C	4.237847	0.185328	3.088622
C	1.436345	-0.481691	-0.198909
C	0.094325	-0.204184	0.056758
C	-2.930421	0.303664	-1.202284
C	-4.327407	0.487501	-0.908402
C	4.858506	1.661001	1.139248
C	-0.592097	-1.809215	-1.587713
C	2.422241	0.286590	0.608246
C	1.744158	-1.423181	-1.184097
C	-4.738640	-1.596454	2.175178
C	0.733349	-2.076001	-1.874735
C	-6.371192	0.066342	0.392472
C	5.112546	3.035370	-0.755469
C	5.034419	2.941662	-2.237848
C	4.739721	1.870707	-2.962469
H	5.686094	-1.621452	1.678355
H	6.066946	-0.631100	0.261680
H	6.686454	-0.182269	1.854383
H	5.081774	0.532183	3.683777
H	3.370987	0.793659	3.342083
H	4.036225	-0.846178	3.378527
H	-0.165114	0.530859	0.806961
H	-4.893936	1.119634	-1.573039
H	-1.372939	-2.330713	-2.124813
H	-5.512684	-0.993125	2.633979
H	-5.133356	-2.576831	1.914485
H	-3.958861	-1.718372	2.919035
H	0.980433	-2.794375	-2.643540
H	6.107833	3.376701	-0.456764
H	4.395186	3.776592	-0.390805
H	5.251488	3.881923	-2.734059
H	4.713305	1.934593	-4.042100
H	4.508812	0.905121	-2.532087

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	1.725764
F2	C29	1.334181
F3	C29	1.327382
F4	C29	1.332439
O5	C13	1.441732
O5	C25	1.316044
O6	C23	1.319315
O6	C30	1.428022
O7	C16	1.212117
O8	C21	1.215929
O9	C23	1.205076
O10	C25	1.208537
N11	C14	1.428377
N11	C21	1.388418
N11	C16	1.381007
N12	C27	1.467769
N12	C16	1.380367
N12	C15	1.373219
C13	C17	1.524569
C13	C18	1.517638
C13	C23	1.529214
C14	C20	1.379326
C14	C24	1.384353
C15	C29	1.516518
C15	C22	1.341601
C17	H33	1.089937
C17	H34	1.089239
C17	H35	1.089357
C18	H36	1.089372
C18	H37	1.088924
C18	H38	1.090276
C19	C26	1.397050
C19	C20	1.394056
C19	C25	1.487866
C20	H39	1.081851
C21	C22	1.439351
C22	H40	1.078095
C24	C28	1.382159
C24	H41	1.081735
C26	C28	1.387404
C27	H44	1.084547
C27	H42	1.083351
C27	H43	1.088531
C28	H45	1.080820
C30	H46	1.093768
C30	C31	1.487391
C30	H47	1.094073
C31	H48	1.085097
C31	C32	1.326223
C32	H50	1.082083
C32	H49	1.081842

Solvation input


CPCM Dielectric	-0.05698386Eh
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	-2093.80605922	Eh
Nuclear Repulsion	3505.57769214	Eh
Electronic Energy	-5599.38375136	Eh
One Electron Energy	-9848.70387792	Eh
Two Electron Energy	4249.32012656	Eh
Potential Energy	-4180.59819431	Eh
Kinetic Energy	2086.79213509	Eh
Virial Ratio	2.00336110
Dispersion correction	-0.028136366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.94169	-49.40887	-1.46718
y	5.02930	-6.72533	-1.69603
z	6.52805	-6.41388	0.11417
μ [Debye]			5.70754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80605922	Eh
Final Single Point Energy	-2093.83419558
CPCM Dielectric	-0.05698386	Eh
Nuclear Repulsion	3505.57769214	Eh
Dispersion correction	-0.028136366	Eh

Report data

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