butafenacil_CONF774_water

Title:	butafenacil_CONF774_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364607
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_CONF774_water
Cl	3.179623	-3.007529	-0.932468
F	-7.172424	-0.412202	-0.228512
F	-6.472721	0.839711	1.385643
F	-6.469049	1.570270	-0.626632
O	2.276281	0.990102	0.160565
O	5.569249	1.960005	0.906326
O	-2.641598	-2.275151	1.466158
O	-1.976323	0.448278	-2.087210
O	4.752096	1.096991	-0.989233
O	3.456863	-0.725180	0.978551
N	-2.322732	-0.937225	-0.326599
N	-4.412223	-1.050218	0.742490
C	3.215673	1.966908	0.647936
C	-0.989636	-1.434909	-0.441178
C	-4.850243	-0.038113	-0.074506
C	-3.099576	-1.470411	0.683792
C	3.138554	2.092856	2.160780
C	2.798511	3.274129	-0.017683
C	1.374634	-1.131659	-0.111245
C	0.067400	-0.665463	0.002510
C	-2.731400	0.038001	-1.227158
C	-4.078911	0.504348	-1.028608
C	4.593106	1.596237	0.095857
C	-0.766730	-2.672352	-1.019969
C	2.488584	-0.294320	0.406319
C	1.590944	-2.381473	-0.691822
C	-5.230290	-1.683477	1.782604
C	0.526944	-3.144070	-1.147476
C	-6.255666	0.492707	0.117419
C	6.915559	1.763058	0.466308
C	7.395297	2.812948	-0.477635
C	6.750230	3.911865	-0.844367
H	3.702118	2.962827	2.492812
H	2.099635	2.251044	2.450997
H	3.516073	1.221728	2.691255
H	3.484167	4.071718	0.266095
H	2.796843	3.191805	-1.104416
H	1.799540	3.557775	0.314385
H	-0.127925	0.296616	0.457146
H	-4.428772	1.296742	-1.670913
H	-1.594264	-3.269888	-1.378595
H	-4.906229	-2.709991	1.903630
H	-5.127773	-1.165232	2.733418
H	-6.271283	-1.721623	1.490548
H	0.705995	-4.104929	-1.609010
H	7.033783	0.769582	0.028139
H	7.516928	1.780767	1.376117
H	8.391510	2.620033	-0.862741
H	7.207298	4.611467	-1.531191
H	5.759057	4.168237	-0.490691

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	1.724459
F2	C29	1.333782
F3	C29	1.332635
F4	C29	1.326758
O5	C25	1.324842
O5	C13	1.440187
O6	C30	1.430019
O6	C23	1.319865
O7	C16	1.212207
O8	C21	1.215795
O9	C23	1.204967
O10	C25	1.204431
N11	C21	1.388914
N11	C16	1.381544
N11	C14	1.427572
N12	C15	1.372480
N12	C16	1.379511
N12	C27	1.467000
C13	C17	1.520035
C13	C23	1.529546
C13	C18	1.525090
C14	C24	1.384179
C14	C20	1.380663
C15	C29	1.514536
C15	C22	1.341465
C17	H33	1.088439
C17	H34	1.090230
C17	H35	1.087561
C18	H36	1.089405
C18	H38	1.090260
C18	H37	1.089848
C19	C26	1.394953
C19	C20	1.392530
C19	C25	1.486571
C20	H39	1.081870
C21	C22	1.439683
C22	H40	1.078354
C24	C28	1.382884
C24	H41	1.081885
C26	C28	1.386099
C27	H43	1.087720
C27	H44	1.081859
C27	H42	1.083233
C28	H45	1.080890
C30	H47	1.090739
C30	H46	1.092229
C30	C31	1.491122
C31	C32	1.325980
C31	H48	1.085340
C32	H49	1.081703
C32	H50	1.083161

Solvation input


CPCM Dielectric	-0.06445689Eh
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	-2093.80678406	Eh
Nuclear Repulsion	3468.22382764	Eh
Electronic Energy	-5562.03061170	Eh
One Electron Energy	-9774.53255175	Eh
Two Electron Energy	4212.50194005	Eh
Potential Energy	-4180.62073649	Eh
Kinetic Energy	2086.81395243	Eh
Virial Ratio	2.00335096
Dispersion correction	-0.027209989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.95969	-46.40176	-2.44207
y	21.07397	-19.97481	1.09915
z	8.16204	-6.69408	1.46796
μ [Debye]			7.76258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80678406	Eh
Final Single Point Energy	-2093.83399405
CPCM Dielectric	-0.06445689	Eh
Nuclear Repulsion	3468.22382764	Eh
Dispersion correction	-0.027209989	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License