butafenacil_CONF299_water

Title:	butafenacil_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364713
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_CONF299_water
Cl	3.320209	-2.682998	0.655210
F	-7.072363	-0.300956	0.137201
F	-6.337633	1.532988	-0.739404
F	-6.748830	-0.165765	-1.976151
O	3.502353	-0.097159	-0.617778
O	5.427875	2.669417	0.470667
O	-2.405806	-0.489599	1.890283
O	-2.226837	-1.848235	-2.421909
O	4.577247	0.959762	1.638076
O	2.040164	1.401419	0.170278
N	-2.307214	-1.120986	-0.276166
N	-4.224485	-0.075275	0.592300
C	4.566742	0.858756	-0.771947
C	-0.944920	-1.501117	-0.081627
C	-4.840832	-0.278056	-0.617426
C	-2.951248	-0.558235	0.810039
C	4.264742	1.842855	-1.892216
C	5.791328	0.016756	-1.117617
C	1.378196	-0.860887	0.003785
C	0.036330	-0.535519	-0.172876
C	-2.866828	-1.326756	-1.529036
C	-4.229165	-0.878046	-1.649762
C	4.826074	1.501010	0.591268
C	-0.611475	-2.815651	0.191550
C	2.339479	0.268949	-0.121588
C	1.706125	-2.184930	0.303412
C	-4.867630	0.547823	1.755922
C	0.715436	-3.152720	0.391402
C	-6.265164	0.201907	-0.796858
C	5.793628	3.371957	1.661933
C	4.669227	4.160427	2.242748
C	3.465634	4.335906	1.714819
H	3.979248	1.287758	-2.785575
H	3.468983	2.543798	-1.651788
H	5.157364	2.414390	-2.139420
H	6.000605	-0.725095	-0.347302
H	5.628961	-0.499055	-2.064049
H	6.665737	0.655346	-1.229187
H	-0.241494	0.486560	-0.394417
H	-4.719029	-1.031826	-2.597709
H	-1.375156	-3.578324	0.264512
H	-5.574165	1.310075	1.454176
H	-5.365670	-0.197250	2.373114
H	-4.108790	1.046405	2.348330
H	0.977069	-4.174639	0.627257
H	6.601878	4.040915	1.362705
H	6.208157	2.685896	2.403714
H	4.917476	4.635994	3.186487
H	2.727534	4.940028	2.225249
H	3.158719	3.901469	0.772020

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	1.725428
F2	C29	1.333007
F3	C29	1.334290
F4	C29	1.326592
O5	C13	1.438911
O5	C25	1.316251
O6	C30	1.430543
O6	C23	1.319805
O7	C16	1.212083
O8	C21	1.216039
O9	C23	1.204438
O10	C25	1.207172
N11	C14	1.427652
N11	C21	1.387513
N11	C16	1.382501
N12	C27	1.468299
N12	C15	1.372749
N12	C16	1.379055
C13	C17	1.521400
C13	C18	1.525799
C13	C23	1.529084
C14	C20	1.379695
C14	C24	1.383406
C15	C29	1.513698
C15	C22	1.341582
C17	H35	1.088364
C17	H34	1.087363
C17	H33	1.089830
C18	H36	1.089736
C18	H37	1.090026
C18	H38	1.088502
C19	C26	1.396569
C19	C20	1.392005
C19	C25	1.488729
C20	H39	1.082087
C21	C22	1.439402
C22	H40	1.078062
C24	C28	1.383564
C24	H41	1.081759
C26	C28	1.387741
C27	H44	1.084145
C27	H42	1.082252
C27	H43	1.088165
C28	H45	1.080925
C30	C31	1.491076
C30	H47	1.092132
C30	H46	1.091013
C31	H48	1.085557
C31	C32	1.325948
C32	H49	1.081801
C32	H50	1.082498

Solvation input


CPCM Dielectric	-0.06097002Eh
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	-2093.80563086	Eh
Nuclear Repulsion	3486.01725963	Eh
Electronic Energy	-5579.82289049	Eh
One Electron Energy	-9810.69512919	Eh
Two Electron Energy	4230.87223870	Eh
Potential Energy	-4180.61989294	Eh
Kinetic Energy	2086.81426209	Eh
Virial Ratio	2.00335026
Dispersion correction	-0.027876862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.45151	-47.07354	-0.62203
y	21.00394	-20.17512	0.82882
z	4.78671	-5.23853	-0.45182
μ [Debye]			2.87348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80563086	Eh
Final Single Point Energy	-2093.83350772
CPCM Dielectric	-0.06097002	Eh
Nuclear Repulsion	3486.01725963	Eh
Dispersion correction	-0.027876862	Eh

Report data

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