butafenacil_CONF137_water

Title:	butafenacil_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364754
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_CONF137_water
Cl	3.321353	-2.572693	-1.469215
F	-6.925982	-0.034144	-0.041835
F	-6.297966	0.621726	1.917406
F	-6.192083	1.958363	0.249511
O	2.430588	0.970229	0.880513
O	4.460258	1.657204	-0.608587
O	-2.477389	-2.431194	1.113092
O	-1.717240	1.210295	-1.466777
O	5.822910	1.840231	1.155569
O	3.784113	-0.805636	0.810427
N	-2.111979	-0.629819	-0.198685
N	-4.214475	-1.004457	0.781940
C	3.433168	1.793645	1.506292
C	-0.794546	-1.111065	-0.463220
C	-4.616694	0.219790	0.309735
C	-2.910830	-1.420152	0.604709
C	3.665571	1.388374	2.951284
C	2.878742	3.212127	1.431083
C	1.582939	-0.954224	-0.105183
C	0.284798	-0.521744	0.161417
C	-2.485173	0.584340	-0.761836
C	-3.818960	1.007470	-0.426952
C	4.719653	1.741974	0.680867
C	-0.607781	-2.140297	-1.370150
C	2.722824	-0.286518	0.573716
C	1.762296	-1.996420	-1.017890
C	-5.065689	-1.906342	1.566423
C	0.672408	-2.582291	-1.644722
C	-6.021895	0.693909	0.615891
C	5.538464	1.519165	-1.531498
C	5.009978	1.021791	-2.832017
C	3.764047	0.651506	-3.096406
H	4.297343	2.125594	3.444280
H	2.711918	1.371589	3.478161
H	4.137651	0.414540	3.057399
H	3.604216	3.915364	1.837416
H	2.649744	3.507526	0.407765
H	1.969326	3.286806	2.027123
H	0.113308	0.274367	0.872391
H	-4.142484	1.965790	-0.800094
H	-1.452202	-2.594772	-1.870885
H	-6.097419	-1.849424	1.242325
H	-4.743876	-2.926794	1.394215
H	-4.996419	-1.690299	2.630505
H	0.823970	-3.378591	-2.359647
H	6.286599	0.820331	-1.146085
H	6.037018	2.483586	-1.663780
H	5.766231	0.958179	-3.607405
H	3.499771	0.289712	-4.081204
H	2.962728	0.691631	-2.370270

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	1.722337
F2	C29	1.334181
F3	C29	1.332429
F4	C29	1.327419
O5	C25	1.326250
O5	C13	1.440410
O6	C23	1.318015
O6	C30	1.425955
O7	C16	1.211829
O8	C21	1.215929
O9	C23	1.205061
O10	C25	1.204927
N11	C21	1.389458
N11	C16	1.381387
N11	C14	1.427307
N12	C27	1.467438
N12	C16	1.379748
N12	C15	1.372421
C13	C17	1.518637
C13	C18	1.524840
C13	C23	1.529392
C14	C24	1.384457
C14	C20	1.379295
C15	C29	1.514302
C15	C22	1.341465
C17	H33	1.088887
C17	H35	1.087416
C17	H34	1.089649
C18	H38	1.089898
C18	H36	1.089019
C18	H37	1.089440
C19	C26	1.396916
C19	C20	1.394017
C19	C25	1.485285
C20	H39	1.081058
C21	C22	1.438810
C22	H40	1.078091
C24	C28	1.381894
C24	H41	1.081818
C26	C28	1.387090
C27	H44	1.088000
C27	H42	1.082934
C27	H43	1.083763
C28	H45	1.080825
C30	H47	1.093692
C30	H46	1.093900
C30	C31	1.489305
C31	C32	1.326407
C31	H48	1.084985
C32	H49	1.081926
C32	H50	1.082126

Solvation input


CPCM Dielectric	-0.05913178Eh
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	-2093.80623526	Eh
Nuclear Repulsion	3551.75833537	Eh
Electronic Energy	-5645.56457063	Eh
One Electron Energy	-9940.90075114	Eh
Two Electron Energy	4295.33618051	Eh
Potential Energy	-4180.62841440	Eh
Kinetic Energy	2086.82217914	Eh
Virial Ratio	2.00334674
Dispersion correction	-0.029144605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.72849	-39.27817	-3.54969
y	10.34995	-9.99940	0.35056
z	2.51045	-2.53788	-0.02743
μ [Debye]			9.06674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80623526	Eh
Final Single Point Energy	-2093.83537986
CPCM Dielectric	-0.05913178	Eh
Nuclear Repulsion	3551.75833537	Eh
Dispersion correction	-0.029144605	Eh

Report data

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