butafenacil_CONF81_water

Title:	butafenacil_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364597
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_CONF81_water
Cl	3.219750	-2.897364	0.458095
F	-6.937616	0.289744	0.170324
F	-6.134554	2.109843	-0.674116
F	-6.643161	0.466339	-1.945841
O	2.244298	1.275684	0.026017
O	4.441016	1.365748	1.500760
O	-2.253095	-0.154158	1.833266
O	-2.257727	-1.518508	-2.480226
O	5.571795	2.386051	-0.139624
O	3.648699	-0.251398	-0.803813
N	-2.248397	-0.798935	-0.331127
N	-4.069572	0.377757	0.575489
C	3.161770	2.360367	-0.217053
C	-0.923933	-1.302903	-0.156962
C	-4.722973	0.221418	-0.621445
C	-2.825449	-0.188849	0.765272
C	2.598649	3.539994	0.567623
C	3.232944	2.687970	-1.698917
C	1.450563	-0.901036	-0.138164
C	0.145110	-0.439964	-0.290286
C	-2.843615	-0.956625	-1.575452
C	-4.171778	-0.409649	-1.669074
C	4.536943	2.019572	0.358461
C	-0.719634	-2.639368	0.135447
C	2.575213	0.047906	-0.345189
C	1.649179	-2.249032	0.169064
C	-4.645718	1.027391	1.759587
C	0.570401	-3.109514	0.305197
C	-6.123467	0.778817	-0.765234
C	5.656676	0.942100	2.156014
C	6.253086	-0.243851	1.471266
C	6.208012	-1.466142	1.984562
H	2.468568	3.303604	1.623081
H	3.271597	4.392764	0.487878
H	1.633760	3.834779	0.154993
H	3.830747	3.584232	-1.853840
H	3.664658	1.887733	-2.296322
H	2.230004	2.895771	-2.071029
H	-0.040584	0.597817	-0.531697
H	-4.688592	-0.525811	-2.608033
H	-1.557876	-3.314817	0.240843
H	-3.849383	1.506012	2.317547
H	-5.341809	1.807591	1.483255
H	-5.140371	0.300573	2.400278
H	0.735045	-4.149196	0.550905
H	5.347535	0.692441	3.169078
H	6.357250	1.776937	2.206195
H	6.736512	-0.075440	0.515191
H	6.647153	-2.310495	1.469278
H	5.730923	-1.670357	2.935855

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	1.723533
F2	C29	1.333154
F3	C29	1.334187
F4	C29	1.327237
O5	C25	1.324665
O5	C13	1.441310
O6	C23	1.319672
O6	C30	1.444529
O7	C16	1.212190
O8	C21	1.215563
O9	C23	1.205535
O10	C25	1.205110
N11	C16	1.381045
N11	C14	1.427768
N11	C21	1.388343
N12	C16	1.380182
N12	C27	1.468352
N12	C15	1.372598
C13	C18	1.519312
C13	C17	1.524579
C13	C23	1.529202
C14	C24	1.383250
C14	C20	1.380323
C15	C29	1.514184
C15	C22	1.341487
C17	H35	1.090033
C17	H34	1.089236
C17	H33	1.089400
C18	H36	1.088419
C18	H37	1.087956
C18	H38	1.089742
C19	C20	1.392816
C19	C25	1.485997
C19	C26	1.396757
C20	H39	1.081550
C21	C22	1.439432
C22	H40	1.078070
C24	C28	1.383489
C24	H41	1.081660
C26	C28	1.386623
C27	H42	1.083765
C27	H43	1.081487
C27	H44	1.087856
C28	H45	1.080934
C30	H46	1.088208
C30	C31	1.493675
C30	H47	1.090997
C31	C32	1.326461
C31	H48	1.084501
C32	H49	1.082264
C32	H50	1.083640

Solvation input


CPCM Dielectric	-0.05986489Eh
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	-2093.80632987	Eh
Nuclear Repulsion	3524.63694632	Eh
Electronic Energy	-5618.44327619	Eh
One Electron Energy	-9886.92204744	Eh
Two Electron Energy	4268.47877125	Eh
Potential Energy	-4180.62345574	Eh
Kinetic Energy	2086.81712587	Eh
Virial Ratio	2.00334922
Dispersion correction	-0.028135098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.52905	-43.83687	-3.30782
y	14.72978	-13.63566	1.09412
z	10.98158	-9.27972	1.70186
μ [Debye]			9.85586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80632987	Eh
Final Single Point Energy	-2093.83446497
CPCM Dielectric	-0.05986489	Eh
Nuclear Repulsion	3524.63694632	Eh
Dispersion correction	-0.028135098	Eh

Report data

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