butafenacil_CONF3_water

Title:	butafenacil_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364712
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_CONF3_water
Cl	3.465302	-3.272096	-0.545193
F	-6.395033	0.296544	0.994033
F	-5.854878	2.027774	-0.179494
F	-6.608874	0.267850	-1.137108
O	3.880179	-0.447233	0.056571
O	3.433580	1.671022	1.596437
O	-1.544765	-0.184415	1.674586
O	-2.365876	-1.652728	-2.530203
O	4.658124	2.935604	0.205987
O	2.675069	0.914549	-1.235855
N	-1.958998	-0.918613	-0.423408
N	-3.546564	0.355741	0.750661
C	4.935970	0.530659	0.190761
C	-0.647088	-1.479958	-0.457894
C	-4.426721	0.151807	-0.282722
C	-2.306481	-0.245334	0.732846
C	5.726960	0.668101	-1.096778
C	5.823843	0.002929	1.310569
C	1.735661	-1.153840	-0.588557
C	0.440531	-0.644419	-0.605436
C	-2.770580	-1.075252	-1.539859
C	-4.092484	-0.521634	-1.393926
C	4.318039	1.862382	0.632731
C	-0.468768	-2.846192	-0.332547
C	2.814335	-0.133892	-0.651865
C	1.908527	-2.534350	-0.479191
C	-3.854693	1.130094	1.957922
C	0.810387	-3.373230	-0.362966
C	-5.834416	0.693831	-0.148516
C	2.618768	2.773210	2.045031
C	1.319463	2.753669	1.310450
C	0.899774	3.748932	0.540672
H	6.071467	-0.315344	-1.415531
H	5.159162	1.115156	-1.908767
H	6.608746	1.281971	-0.923051
H	5.265819	-0.174803	2.228764
H	6.293316	-0.931747	1.003791
H	6.614878	0.720959	1.523049
H	0.287900	0.422370	-0.705210
H	-4.786165	-0.675759	-2.205140
H	-1.317818	-3.505032	-0.211244
H	-4.535367	1.943290	1.738430
H	-4.272245	0.496599	2.738044
H	-2.941282	1.584288	2.323885
H	0.951961	-4.442140	-0.287405
H	3.139690	3.722890	1.926611
H	2.469493	2.595118	3.109832
H	0.701712	1.870075	1.444623
H	-0.058163	3.705496	0.038437
H	1.491238	4.643968	0.388157

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	1.723999
F2	C29	1.333247
F3	C29	1.334460
F4	C29	1.326107
O5	C13	1.445328
O5	C25	1.317607
O6	C23	1.321974
O6	C30	1.442211
O7	C16	1.212764
O8	C21	1.215749
O9	C23	1.203982
O10	C25	1.208167
N11	C16	1.382379
N11	C14	1.427377
N11	C21	1.389123
N12	C15	1.372642
N12	C27	1.466985
N12	C16	1.378192
C13	C18	1.523413
C13	C17	1.517337
C13	C23	1.533187
C14	C20	1.379423
C14	C24	1.383512
C15	C29	1.514400
C15	C22	1.341645
C17	H33	1.089703
C17	H35	1.088377
C17	H34	1.087005
C18	H38	1.089243
C18	H36	1.089065
C18	H37	1.090017
C19	C25	1.485880
C19	C26	1.395583
C19	C20	1.391818
C20	H39	1.082261
C21	C22	1.440562
C22	H40	1.078432
C24	H41	1.081513
C24	C28	1.383811
C26	C28	1.386773
C27	H44	1.083762
C27	H42	1.082950
C27	H43	1.088235
C28	H45	1.080889
C30	H46	1.089622
C30	C31	1.492710
C30	H47	1.089863
C31	C32	1.326366
C31	H48	1.086442
C32	H50	1.083596
C32	H49	1.082483

Solvation input


CPCM Dielectric	-0.05785048Eh
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	-2093.80431331	Eh
Nuclear Repulsion	3585.05003555	Eh
Electronic Energy	-5678.85434886	Eh
One Electron Energy	-10007.49576404	Eh
Two Electron Energy	4328.64141518	Eh
Potential Energy	-4180.62734438	Eh
Kinetic Energy	2086.82303107	Eh
Virial Ratio	2.00334541
Dispersion correction	-0.029584101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.57659	-40.45472	-1.87813
y	15.35848	-15.72796	-0.36948
z	11.28522	-9.09008	2.19514
μ [Debye]			7.40293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80431331	Eh
Final Single Point Energy	-2093.83389741
CPCM Dielectric	-0.05785048	Eh
Nuclear Repulsion	3585.05003555	Eh
Dispersion correction	-0.029584101	Eh

Report data

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