butafenacil_CONF39_water

Title:	butafenacil_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364704
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_CONF39_water
Cl	3.346440	-1.884579	-1.775399
F	-6.906934	0.786139	-0.382666
F	-6.970924	-0.989416	0.807225
F	-6.371134	0.887079	1.690618
O	3.508985	-0.509125	0.776187
O	4.918569	1.420452	-0.422664
O	-2.140258	-2.058070	1.384705
O	-2.399129	0.697092	-2.192398
O	5.228097	2.443186	1.545109
O	2.243718	1.330080	0.817812
N	-2.273875	-0.670568	-0.390156
N	-4.099227	-0.949664	1.063139
C	4.577380	0.119017	1.515820
C	-0.912642	-0.971465	-0.699110
C	-4.840547	-0.144057	0.234837
C	-2.801583	-1.280835	0.730632
C	5.779415	-0.800785	1.338056
C	4.209287	0.244185	2.982797
C	1.432884	-0.586567	-0.307708
C	0.096698	-0.303088	-0.037506
C	-2.954319	0.196844	-1.233414
C	-4.329019	0.421741	-0.868906
C	4.917595	1.476417	0.895818
C	-0.612546	-1.915397	-1.665927
C	2.432838	0.186965	0.475079
C	1.728885	-1.531487	-1.291630
C	-4.620974	-1.581389	2.280247
C	0.709650	-2.184355	-1.969445
C	-6.287029	0.133345	0.592482
C	5.227935	2.615185	-1.169737
C	4.030363	3.496709	-1.293157
C	3.465536	3.780283	-2.459470
H	5.579895	-1.767005	1.801348
H	6.020738	-0.962188	0.288366
H	6.650632	-0.368371	1.828525
H	5.068994	0.588492	3.554073
H	3.386653	0.932768	3.160954
H	3.932250	-0.735457	3.370258
H	-0.152172	0.436756	0.711734
H	-4.913345	1.059807	-1.512310
H	-1.401076	-2.438617	-2.189880
H	-5.329073	-0.936709	2.782881
H	-5.080557	-2.541012	2.058835
H	-3.801612	-1.737820	2.970624
H	0.947197	-2.904430	-2.739740
H	5.551794	2.259148	-2.145822
H	6.064786	3.136743	-0.702508
H	3.637652	3.931387	-0.380097
H	2.611841	4.441352	-2.526712
H	3.835260	3.364583	-3.389419

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	1.724874
F2	C29	1.327153
F3	C29	1.332073
F4	C29	1.334575
O5	C13	1.443290
O5	C25	1.316548
O6	C30	1.442641
O6	C23	1.319670
O7	C16	1.212129
O8	C21	1.215785
O9	C23	1.205252
O10	C25	1.208282
N11	C21	1.387981
N11	C16	1.380966
N11	C14	1.427917
N12	C27	1.467191
N12	C16	1.379897
N12	C15	1.372823
C13	C17	1.523983
C13	C18	1.517623
C13	C23	1.530583
C14	C24	1.384124
C14	C20	1.379571
C15	C29	1.515642
C15	C22	1.341655
C17	H33	1.089967
C17	H34	1.089099
C17	H35	1.089294
C18	H36	1.088118
C18	H37	1.087480
C18	H38	1.089300
C19	C26	1.395920
C19	C20	1.392395
C19	C25	1.486948
C20	H39	1.081973
C21	C22	1.439877
C22	H40	1.078209
C24	C28	1.382991
C24	H41	1.081696
C26	C28	1.387267
C27	H42	1.081507
C27	H43	1.086792
C27	H44	1.082795
C28	H45	1.080875
C30	H47	1.091167
C30	C31	1.492145
C30	H46	1.088296
C31	C32	1.326548
C31	H48	1.084825
C32	H50	1.083655
C32	H49	1.081817

Solvation input


CPCM Dielectric	-0.05732527Eh
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	-2093.80571656	Eh
Nuclear Repulsion	3511.81745539	Eh
Electronic Energy	-5605.62317196	Eh
One Electron Energy	-9861.60573138	Eh
Two Electron Energy	4255.98255942	Eh
Potential Energy	-4180.63105367	Eh
Kinetic Energy	2086.82533710	Eh
Virial Ratio	2.00334498
Dispersion correction	-0.027809918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.14756	-46.64119	-1.49363
y	7.36844	-9.15009	-1.78164
z	6.94602	-6.78022	0.16580
μ [Debye]			5.92444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80571656	Eh
Final Single Point Energy	-2093.83352648
CPCM Dielectric	-0.05732527	Eh
Nuclear Repulsion	3511.81745539	Eh
Dispersion correction	-0.027809918	Eh

Report data

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