butafenacil_CONF237_water

Title:	butafenacil_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364724
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_CONF237_water
Cl	3.456695	-3.323944	-0.725834
F	-6.655801	-0.063435	0.077755
F	-5.815445	1.625495	1.125442
F	-6.016478	1.669316	-1.005866
O	3.695726	-0.415024	0.583220
O	3.122913	2.125005	1.055629
O	-2.059511	-1.626755	1.728067
O	-1.640380	0.133281	-2.421277
O	4.975546	2.770799	-0.031404
O	3.183968	0.483594	-1.401530
N	-1.882437	-0.809177	-0.369765
N	-3.843047	-0.490556	0.891598
C	4.801626	0.497451	0.782021
C	-0.593988	-1.417378	-0.469301
C	-4.334044	0.287577	-0.127462
C	-2.567649	-1.012836	0.815133
C	5.979073	0.123498	-0.098699
C	5.166190	0.363856	2.254812
C	1.792594	-1.210582	-0.511350
C	0.536956	-0.624096	-0.440305
C	-2.325925	-0.027647	-1.430260
C	-3.636940	0.538193	-1.245440
C	4.316253	1.929193	0.523533
C	-0.486321	-2.792723	-0.599125
C	2.972254	-0.303114	-0.513325
C	1.898203	-2.589946	-0.616003
C	-4.578190	-0.741250	2.136786
C	0.763809	-3.383666	-0.670421
C	-5.718776	0.884762	0.021977
C	2.418868	3.362555	0.815877
C	1.611272	3.249207	-0.435948
C	0.292503	3.096030	-0.430885
H	6.250537	-0.916150	0.083485
H	5.780000	0.248122	-1.160797
H	6.842313	0.735325	0.158445
H	4.315423	0.555106	2.907375
H	5.540157	-0.640102	2.455859
H	5.955979	1.071093	2.504857
H	0.450590	0.451367	-0.343848
H	-4.026353	1.149934	-2.043310
H	-1.372379	-3.411641	-0.644352
H	-4.112286	-1.570014	2.653555
H	-4.555395	0.126803	2.790324
H	-5.601466	-1.032381	1.929217
H	0.849879	-4.456436	-0.772172
H	3.120730	4.195805	0.776214
H	1.777375	3.494607	1.685215
H	2.152937	3.278688	-1.375598
H	-0.270870	2.997677	-1.350136
H	-0.273339	3.063627	0.493192

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	1.726185
F2	C29	1.334243
F3	C29	1.332541
F4	C29	1.326881
O5	C13	1.447462
O5	C25	1.318464
O6	C30	1.443846
O6	C23	1.321185
O7	C16	1.211837
O8	C21	1.215724
O9	C23	1.204543
O10	C25	1.205255
N11	C21	1.390007
N11	C16	1.383826
N11	C14	1.428257
N12	C16	1.380313
N12	C27	1.467575
N12	C15	1.372972
C13	C23	1.533717
C13	C18	1.523111
C13	C17	1.517198
C14	C20	1.381728
C14	C24	1.385648
C15	C29	1.515402
C15	C22	1.341133
C17	H33	1.089840
C17	H34	1.087756
C17	H35	1.088870
C18	H37	1.090047
C18	H38	1.089254
C18	H36	1.089137
C19	C26	1.387354
C19	C25	1.488321
C19	C20	1.387674
C20	H39	1.083228
C21	C22	1.439824
C22	H40	1.078177
C24	C28	1.384602
C24	H41	1.081760
C26	C28	1.385569
C27	H42	1.082112
C27	H44	1.083945
C27	H43	1.086806
C28	H45	1.081017
C30	H46	1.090178
C30	H47	1.088439
C30	C31	1.494030
C31	H48	1.084994
C31	C32	1.327645
C32	H49	1.082629
C32	H50	1.084041

Solvation input


CPCM Dielectric	-0.05782629Eh
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	-2093.80408143	Eh
Nuclear Repulsion	3589.71449932	Eh
Electronic Energy	-5683.51858075	Eh
One Electron Energy	-10016.71109016	Eh
Two Electron Energy	4333.19250941	Eh
Potential Energy	-4180.62225078	Eh
Kinetic Energy	2086.81816934	Eh
Virial Ratio	2.00334764
Dispersion correction	-0.030065017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.19089	-36.95878	-2.76789
y	10.46413	-11.09544	-0.63131
z	11.26302	-8.82788	2.43514
μ [Debye]			9.50703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80408143	Eh
Final Single Point Energy	-2093.83414645
CPCM Dielectric	-0.05782629	Eh
Nuclear Repulsion	3589.71449932	Eh
Dispersion correction	-0.030065017	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License