butafenacil_CONF116_water

Title:	butafenacil_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364761
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_CONF116_water
Cl	3.447452	-3.232529	-0.728004
F	-6.654759	0.268549	-1.100623
F	-6.436705	0.245192	1.028270
F	-5.881000	1.999079	-0.103638
O	3.825335	-0.451632	0.081275
O	3.431970	1.690569	1.580511
O	-1.590068	-0.317502	1.682144
O	-2.406187	-1.572236	-2.591222
O	4.836406	2.889867	0.314763
O	2.668823	0.949808	-1.215563
N	-1.994588	-0.930928	-0.455571
N	-3.588197	0.274985	0.782417
C	4.922027	0.476995	0.214676
C	-0.678600	-1.479889	-0.521864
C	-4.468492	0.119539	-0.258478
C	-2.347663	-0.325057	0.736154
C	5.712436	0.585383	-1.076691
C	5.791330	-0.098020	1.327095
C	1.701640	-1.130333	-0.634241
C	0.403705	-0.628896	-0.618820
C	-2.810421	-1.042428	-1.574147
C	-4.133673	-0.501289	-1.399901
C	4.383401	1.833509	0.675372
C	-0.490296	-2.850241	-0.478979
C	2.782813	-0.110676	-0.648440
C	1.883911	-2.513543	-0.609151
C	-3.895281	0.991583	2.025179
C	0.792367	-3.366013	-0.542109
C	-5.873597	0.664671	-0.104513
C	2.798961	2.873404	2.104277
C	1.811733	3.433402	1.135808
C	1.827062	4.696210	0.731675
H	6.627786	1.148947	-0.902190
H	6.001074	-0.412355	-1.406603
H	5.164139	1.071420	-1.880315
H	6.621088	0.576706	1.533536
H	5.231879	-0.246810	2.249718
H	6.207596	-1.055640	1.014621
H	0.244042	0.441144	-0.654216
H	-4.827911	-0.616913	-2.216883
H	-1.333861	-3.522454	-0.397019
H	-2.981892	1.432552	2.407946
H	-4.580356	1.809741	1.843867
H	-4.306254	0.319797	2.775853
H	0.939950	-4.436759	-0.531504
H	3.545459	3.613198	2.396081
H	2.296054	2.525662	3.006079
H	1.031751	2.758694	0.796583
H	1.069947	5.083896	0.062780
H	2.594148	5.389240	1.055730

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	1.725030
F2	C29	1.326409
F3	C29	1.332761
F4	C29	1.334429
O5	C13	1.443218
O5	C25	1.317417
O6	C30	1.440184
O6	C23	1.320958
O7	C16	1.211984
O8	C21	1.215954
O9	C23	1.204635
O10	C25	1.207994
N11	C16	1.382733
N11	C14	1.427437
N11	C21	1.388967
N12	C15	1.372059
N12	C27	1.467062
N12	C16	1.378809
C13	C18	1.524403
C13	C17	1.517934
C13	C23	1.530519
C14	C24	1.383894
C14	C20	1.380208
C15	C29	1.514990
C15	C22	1.341782
C17	H34	1.089787
C17	H33	1.089000
C17	H35	1.087508
C18	H36	1.089207
C18	H38	1.089933
C18	H37	1.089200
C19	C25	1.486216
C19	C26	1.395393
C19	C20	1.391514
C20	H39	1.082465
C21	C22	1.440204
C22	H40	1.078330
C24	H41	1.081753
C24	C28	1.383919
C26	C28	1.386603
C27	H44	1.087983
C27	H42	1.084087
C27	H43	1.082397
C28	H45	1.080921
C30	H46	1.090736
C30	C31	1.492029
C30	H47	1.089535
C31	C32	1.325987
C31	H48	1.085669
C32	H49	1.082102
C32	H50	1.083385

Solvation input


CPCM Dielectric	-0.05922200Eh
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	-2093.80583207	Eh
Nuclear Repulsion	3549.82870942	Eh
Electronic Energy	-5643.63454149	Eh
One Electron Energy	-9937.09862808	Eh
Two Electron Energy	4293.46408659	Eh
Potential Energy	-4180.62847178	Eh
Kinetic Energy	2086.82263971	Eh
Virial Ratio	2.00334633
Dispersion correction	-0.028325918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.60596	-42.46762	-1.86166
y	16.66702	-17.06757	-0.40055
z	11.87255	-9.64316	2.22939
μ [Debye]			7.45246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80583207	Eh
Final Single Point Energy	-2093.83415798
CPCM Dielectric	-0.059222	Eh
Nuclear Repulsion	3549.82870942	Eh
Dispersion correction	-0.028325918	Eh

Report data

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