butafenacil_CONF373_water

Title:	butafenacil_CONF373_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364705
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_CONF373_water
Cl	3.329595	-3.028947	-1.751671
F	-6.316307	1.394880	-0.370332
F	-6.572070	-0.156772	1.079253
F	-5.584108	1.684315	1.624542
O	2.696208	-0.098226	1.242952
O	3.157705	2.390114	0.398528
O	-1.929627	-1.942547	1.522419
O	-2.045244	0.288265	-2.411314
O	5.318227	2.210030	0.958186
O	3.891815	-0.298082	-0.635248
N	-1.983868	-0.805018	-0.426963
N	-3.714518	-0.584260	1.148059
C	3.726936	0.664816	1.904609
C	-0.696994	-1.335330	-0.746627
C	-4.385380	0.208018	0.250206
C	-2.511602	-1.163598	0.798598
C	4.888961	-0.228398	2.302496
C	3.053606	1.250691	3.139706
C	1.696520	-1.218821	-0.530642
C	0.429545	-0.733366	-0.220848
C	-2.593218	0.024605	-1.357602
C	-3.885682	0.516189	-0.956444
C	4.178891	1.820614	1.010532
C	-0.585898	-2.435065	-1.578527
C	2.888428	-0.506090	-0.001589
C	1.801282	-2.327568	-1.370536
C	-4.237588	-0.950573	2.469268
C	0.667309	-2.935179	-1.885759
C	-5.729656	0.782548	0.650929
C	3.408135	3.508173	-0.478032
C	3.835700	3.043490	-1.829858
C	3.119983	3.270048	-2.923587
H	5.445687	-0.614700	1.451161
H	5.580859	0.322755	2.937360
H	4.513765	-1.070965	2.883309
H	2.170621	1.836435	2.886854
H	2.757708	0.448671	3.815944
H	3.752737	1.895246	3.671252
H	0.320918	0.131486	0.420058
H	-4.414932	1.144377	-1.654740
H	-1.468639	-2.910498	-1.984364
H	-4.776914	-0.126157	2.918723
H	-4.876212	-1.829021	2.408249
H	-3.403218	-1.169565	3.125002
H	0.758868	-3.802041	-2.524829
H	4.147833	4.172856	-0.028276
H	2.460111	4.040499	-0.531445
H	4.785243	2.522965	-1.899581
H	3.465298	2.953872	-3.899151
H	2.173753	3.797062	-2.887841

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	1.724221
F2	C29	1.327435
F3	C29	1.332458
F4	C29	1.335024
O5	C13	1.443060
O5	C25	1.323701
O6	C30	1.442612
O6	C23	1.319735
O7	C16	1.212177
O8	C21	1.216594
O9	C23	1.205185
O10	C25	1.204814
N11	C16	1.381696
N11	C14	1.428097
N11	C21	1.387685
N12	C15	1.372552
N12	C27	1.467440
N12	C16	1.380131
C13	C18	1.523840
C13	C17	1.518699
C13	C23	1.529544
C14	C20	1.381265
C14	C24	1.383408
C15	C22	1.341891
C15	C29	1.515830
C17	H35	1.089970
C17	H34	1.088827
C17	H33	1.088092
C18	H36	1.089354
C18	H37	1.089995
C18	H38	1.089393
C19	C26	1.394890
C19	C20	1.391713
C19	C25	1.486111
C20	H39	1.081910
C21	C22	1.439808
C22	H40	1.078120
C24	C28	1.383847
C24	H41	1.081652
C26	C28	1.385836
C27	H44	1.083567
C27	H43	1.087766
C27	H42	1.082841
C28	H45	1.080853
C30	H47	1.088565
C30	H46	1.091438
C30	C31	1.492037
C31	H48	1.085099
C31	C32	1.326583
C32	H49	1.082097
C32	H50	1.083685

Solvation input


CPCM Dielectric	-0.05939459Eh
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	-2093.80671222	Eh
Nuclear Repulsion	3539.70482727	Eh
Electronic Energy	-5633.51153949	Eh
One Electron Energy	-9916.86860459	Eh
Two Electron Energy	4283.35706510	Eh
Potential Energy	-4180.61146142	Eh
Kinetic Energy	2086.80474920	Eh
Virial Ratio	2.00335535
Dispersion correction	-0.027410315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.80174	-38.33676	-3.53503
y	12.50318	-12.18601	0.31716
z	10.50869	-8.62459	1.88411
μ [Debye]			10.21375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80671222	Eh
Final Single Point Energy	-2093.83412253
CPCM Dielectric	-0.05939459	Eh
Nuclear Repulsion	3539.70482727	Eh
Dispersion correction	-0.027410315	Eh

Report data

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